SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_C_in_core-c2bc5581/inputs/struct.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 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_C_in_core-c2bc5581/inputs/struct.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 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_C_in_core-c2bc5581/inputs/struct.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 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_C_in_core-c2bc5581/inputs/struct.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 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_C_in_core-c2bc5581/inputs/struct.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 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_C_in_core-c2bc5581/inputs/struct.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 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_C_in_core-c2bc5581/inputs/struct.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 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_C_in_core-c2bc5581/inputs/struct.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 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_C_in_core-c2bc5581/inputs/struct.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 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_C_in_core-c2bc5581/inputs/struct.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 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: -577.526101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.526101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358676 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -156.088 Base-Backbone interact. energy: 4.478 local terms energy: -161.375022 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.833 (S_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: -577.526101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.526101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358676 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -156.088 Base-Backbone interact. energy: 4.478 local terms energy: -161.375022 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.833 (S_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: -577.526101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.526101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358676 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -156.088 Base-Backbone interact. energy: 4.478 local terms energy: -161.375022 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. 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: -577.526101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.526101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358676 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -156.088 Base-Backbone interact. energy: 4.478 local terms energy: -161.375022 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.833 (S_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: -577.526101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.526101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358676 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -156.088 Base-Backbone interact. energy: 4.478 local terms energy: -161.375022 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.833 (S_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: -577.526101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.526101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358676 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -156.088 Base-Backbone interact. energy: 4.478 local terms energy: -161.375022 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. 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: -577.526101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.526101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358676 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -156.088 Base-Backbone interact. energy: 4.478 local terms energy: -161.375022 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. 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: -577.526101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.526101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358676 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -156.088 Base-Backbone interact. energy: 4.478 local terms energy: -161.375022 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.833 (S_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: -577.526101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.526101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358676 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -156.088 Base-Backbone interact. energy: 4.478 local terms energy: -161.375022 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. 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: -577.526101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.526101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358676 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -156.088 Base-Backbone interact. energy: 4.478 local terms energy: -161.375022 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. 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: -634.670254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.670254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.727423 (E_RNA) where: Base-Base interactions energy: -454.312 where: short stacking energy: -173.600 Base-Backbone interact. energy: -1.572 local terms energy: -179.843342 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 1.057 (S_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: -637.131540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.131540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.066537 (E_RNA) where: Base-Base interactions energy: -448.936 where: short stacking energy: -170.011 Base-Backbone interact. energy: -1.501 local terms energy: -187.629394 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: 0.935 (S_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: -624.654095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.654095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.156557 (E_RNA) where: Base-Base interactions energy: -458.281 where: short stacking energy: -164.501 Base-Backbone interact. energy: -1.376 local terms energy: -165.499432 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. 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: -608.237081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.237081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.629266 (E_RNA) where: Base-Base interactions energy: -430.899 where: short stacking energy: -155.731 Base-Backbone interact. energy: -2.585 local terms energy: -175.145784 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 0.392 (S_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: -626.045420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.045420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.300803 (E_RNA) where: Base-Base interactions energy: -436.209 where: short stacking energy: -154.942 Base-Backbone interact. energy: -3.647 local terms energy: -186.444418 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 0.255 (S_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: -606.415049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.415049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.871830 (E_RNA) where: Base-Base interactions energy: -431.797 where: short stacking energy: -155.267 Base-Backbone interact. energy: -3.044 local terms energy: -172.030955 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. 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: -609.695901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.695901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.081294 (E_RNA) where: Base-Base interactions energy: -426.009 where: short stacking energy: -158.083 Base-Backbone interact. energy: -1.597 local terms energy: -182.475425 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. 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: -611.383978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.383978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.016279 (E_RNA) where: Base-Base interactions energy: -427.173 where: short stacking energy: -158.702 Base-Backbone interact. energy: -1.166 local terms energy: -183.677602 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 0.632 (S_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: -598.335568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.335568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.926998 (E_RNA) where: Base-Base interactions energy: -414.187 where: short stacking energy: -152.165 Base-Backbone interact. energy: -3.952 local terms energy: -180.788456 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. 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: -615.303058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.303058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.788024 (E_RNA) where: Base-Base interactions energy: -425.064 where: short stacking energy: -159.158 Base-Backbone interact. energy: -3.190 local terms energy: -187.534630 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. 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: -636.771060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.771060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.459820 (E_RNA) where: Base-Base interactions energy: -458.126 where: short stacking energy: -164.460 Base-Backbone interact. energy: -2.057 local terms energy: -177.277445 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.689 (S_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: -624.286783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.286783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.096044 (E_RNA) where: Base-Base interactions energy: -436.264 where: short stacking energy: -160.130 Base-Backbone interact. energy: -2.166 local terms energy: -186.666328 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.809 (S_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: -610.162652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.162652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.560026 (E_RNA) where: Base-Base interactions energy: -436.122 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.746 local terms energy: -173.692246 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. 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: -628.459888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.459888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.661636 (E_RNA) where: Base-Base interactions energy: -455.326 where: short stacking energy: -173.677 Base-Backbone interact. energy: -1.259 local terms energy: -172.076452 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 0.202 (S_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: -588.177902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.177902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.338434 (E_RNA) where: Base-Base interactions energy: -426.356 where: short stacking energy: -159.040 Base-Backbone interact. energy: -1.691 local terms energy: -160.291473 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 0.161 (S_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: -578.131654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.131654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.720584 (E_RNA) where: Base-Base interactions energy: -407.174 where: short stacking energy: -149.698 Base-Backbone interact. energy: -1.647 local terms energy: -169.899070 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. 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: -549.985452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.985452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.105159 (E_RNA) where: Base-Base interactions energy: -386.712 where: short stacking energy: -154.051 Base-Backbone interact. energy: -2.446 local terms energy: -161.947017 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 1.120 (S_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: -523.166286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.166286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.579726 (E_RNA) where: Base-Base interactions energy: -373.097 where: short stacking energy: -134.809 Base-Backbone interact. energy: -0.774 local terms energy: -149.709596 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. 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: -516.883201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.883201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.067631 (E_RNA) where: Base-Base interactions energy: -366.971 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.204 local terms energy: -151.892524 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. 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: -503.717990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.717990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.697718 (E_RNA) where: Base-Base interactions energy: -355.239 where: short stacking energy: -128.855 Base-Backbone interact. energy: -0.881 local terms energy: -148.577522 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 0.980 (S_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: -646.047768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.047768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.547793 (E_RNA) where: Base-Base interactions energy: -456.756 where: short stacking energy: -172.600 Base-Backbone interact. energy: -0.186 local terms energy: -189.605327 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. 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: -637.777237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.777237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.273949 (E_RNA) where: Base-Base interactions energy: -458.416 where: short stacking energy: -155.009 Base-Backbone interact. energy: -0.379 local terms energy: -179.478988 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -626.384011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.384011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.001342 (E_RNA) where: Base-Base interactions energy: -438.893 where: short stacking energy: -157.384 Base-Backbone interact. energy: -0.457 local terms energy: -187.651225 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -595.617620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.617620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.083229 (E_RNA) where: Base-Base interactions energy: -435.756 where: short stacking energy: -157.563 Base-Backbone interact. energy: 1.036 local terms energy: -161.363681 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -573.671965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.671965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.769147 (E_RNA) where: Base-Base interactions energy: -409.142 where: short stacking energy: -173.883 Base-Backbone interact. energy: -0.334 local terms energy: -165.292417 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -554.109848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.109848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.068040 (E_RNA) where: Base-Base interactions energy: -391.166 where: short stacking energy: -155.002 Base-Backbone interact. energy: -1.947 local terms energy: -161.955315 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -544.776799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.776799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.759927 (E_RNA) where: Base-Base interactions energy: -381.675 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.625 local terms energy: -163.459456 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -525.897874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.897874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.476861 (E_RNA) where: Base-Base interactions energy: -387.460 where: short stacking energy: -152.895 Base-Backbone interact. energy: -0.350 local terms energy: -138.666319 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -31.407 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -515.274488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.274488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.698694 (E_RNA) where: Base-Base interactions energy: -360.562 where: short stacking energy: -144.370 Base-Backbone interact. energy: -1.207 local terms energy: -153.929895 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -516.571654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.571654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.153879 (E_RNA) where: Base-Base interactions energy: -373.439 where: short stacking energy: -139.456 Base-Backbone interact. energy: -1.632 local terms energy: -143.082990 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 1.582 (S_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: -640.515920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.515920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.823079 (E_RNA) where: Base-Base interactions energy: -460.699 where: short stacking energy: -166.581 Base-Backbone interact. energy: -2.082 local terms energy: -178.042048 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -635.638005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.638005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.798095 (E_RNA) where: Base-Base interactions energy: -451.939 where: short stacking energy: -162.626 Base-Backbone interact. energy: -2.592 local terms energy: -182.266360 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -615.195262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.195262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.590579 (E_RNA) where: Base-Base interactions energy: -453.754 where: short stacking energy: -151.931 Base-Backbone interact. energy: -0.692 local terms energy: -161.144087 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -578.317769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.317769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.290480 (E_RNA) where: Base-Base interactions energy: -421.400 where: short stacking energy: -168.558 Base-Backbone interact. energy: -1.137 local terms energy: -157.753115 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: 1.973 (S_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: 5 Temperature: 1.100000 Total energy: -562.201710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.201710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.668346 (E_RNA) where: Base-Base interactions energy: -407.313 where: short stacking energy: -145.931 Base-Backbone interact. energy: -1.263 local terms energy: -155.092408 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -555.032091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.032091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.370828 (E_RNA) where: Base-Base interactions energy: -394.086 where: short stacking energy: -151.586 Base-Backbone interact. energy: -0.675 local terms energy: -160.609509 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -535.783970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.783970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.247850 (E_RNA) where: Base-Base interactions energy: -380.877 where: short stacking energy: -148.423 Base-Backbone interact. energy: -0.353 local terms energy: -159.017924 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -530.358444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.358444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.838163 (E_RNA) where: Base-Base interactions energy: -373.854 where: short stacking energy: -143.788 Base-Backbone interact. energy: 1.425 local terms energy: -158.408695 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.480 (S_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: 5 Temperature: 1.300000 Total energy: -535.196781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.196781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.637623 (E_RNA) where: Base-Base interactions energy: -399.337 where: short stacking energy: -155.599 Base-Backbone interact. energy: 1.255 local terms energy: -138.555551 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -33.492 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -485.858811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.858811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.188233 (E_RNA) where: Base-Base interactions energy: -343.842 where: short stacking energy: -132.018 Base-Backbone interact. energy: -0.718 local terms energy: -143.628516 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -31.217 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -645.529686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.529686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.678776 (E_RNA) where: Base-Base interactions energy: -455.367 where: short stacking energy: -175.127 Base-Backbone interact. energy: 0.238 local terms energy: -191.549186 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -626.080587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.080587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.503068 (E_RNA) where: Base-Base interactions energy: -444.844 where: short stacking energy: -156.850 Base-Backbone interact. energy: -0.807 local terms energy: -180.852242 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -618.244196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.244196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.712754 (E_RNA) where: Base-Base interactions energy: -456.046 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.674 local terms energy: -161.992994 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 0.469 (S_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: 6 Temperature: 1.050000 Total energy: -611.610179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.610179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.772736 (E_RNA) where: Base-Base interactions energy: -432.393 where: short stacking energy: -169.321 Base-Backbone interact. energy: -1.187 local terms energy: -180.192290 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -583.362317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.362317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.365894 (E_RNA) where: Base-Base interactions energy: -416.242 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.605 local terms energy: -167.518797 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -566.442015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.442015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.064633 (E_RNA) where: Base-Base interactions energy: -410.625 where: short stacking energy: -173.407 Base-Backbone interact. energy: -0.617 local terms energy: -155.822479 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: 0.623 (S_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: 6 Temperature: 1.200000 Total energy: -544.925322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.925322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.074538 (E_RNA) where: Base-Base interactions energy: -369.882 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.498 local terms energy: -175.694623 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 1.149 (S_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: 6 Temperature: 1.250000 Total energy: -500.338637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.338637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.393394 (E_RNA) where: Base-Base interactions energy: -360.608 where: short stacking energy: -136.666 Base-Backbone interact. energy: -0.232 local terms energy: -141.553169 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 2.055 (S_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: 6 Temperature: 1.300000 Total energy: -508.132097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.132097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.216670 (E_RNA) where: Base-Base interactions energy: -357.394 where: short stacking energy: -135.233 Base-Backbone interact. energy: -0.463 local terms energy: -152.359291 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -468.422867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.422867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.512660 (E_RNA) where: Base-Base interactions energy: -346.114 where: short stacking energy: -139.915 Base-Backbone interact. energy: -0.805 local terms energy: -126.594028 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -31.655 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -647.835424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.835424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.506644 (E_RNA) where: Base-Base interactions energy: -465.413 where: short stacking energy: -178.421 Base-Backbone interact. energy: -0.872 local terms energy: -182.222333 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -625.868786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.868786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.328253 (E_RNA) where: Base-Base interactions energy: -452.024 where: short stacking energy: -170.409 Base-Backbone interact. energy: 0.578 local terms energy: -174.882392 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -617.891669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.891669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.625254 (E_RNA) where: Base-Base interactions energy: -440.326 where: short stacking energy: -171.296 Base-Backbone interact. energy: -0.800 local terms energy: -179.499002 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 2.734 (S_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: 7 Temperature: 1.050000 Total energy: -599.407928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.407928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.380607 (E_RNA) where: Base-Base interactions energy: -423.840 where: short stacking energy: -169.389 Base-Backbone interact. energy: -1.128 local terms energy: -176.412718 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 1.973 (S_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: 7 Temperature: 1.100000 Total energy: -581.303527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.303527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.173172 (E_RNA) where: Base-Base interactions energy: -419.438 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.535 local terms energy: -163.200153 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -575.312909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.312909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.253537 (E_RNA) where: Base-Base interactions energy: -413.846 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.081 local terms energy: -162.326384 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 0.941 (S_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: 7 Temperature: 1.200000 Total energy: -521.522541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.522541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.049606 (E_RNA) where: Base-Base interactions energy: -376.853 where: short stacking energy: -143.127 Base-Backbone interact. energy: -0.859 local terms energy: -145.337766 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -517.131112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.131112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.456477 (E_RNA) where: Base-Base interactions energy: -361.434 where: short stacking energy: -137.264 Base-Backbone interact. energy: 1.021 local terms energy: -162.043011 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: 5.325 (S_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: 7 Temperature: 1.300000 Total energy: -511.604675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.604675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.677594 (E_RNA) where: Base-Base interactions energy: -355.102 where: short stacking energy: -120.822 Base-Backbone interact. energy: 0.447 local terms energy: -160.023115 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -488.210564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.210564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.939904 (E_RNA) where: Base-Base interactions energy: -345.094 where: short stacking energy: -140.612 Base-Backbone interact. energy: -0.854 local terms energy: -144.992269 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 2.729 (S_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: 8 Temperature: 0.900000 Total energy: -648.770780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.770780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.187463 (E_RNA) where: Base-Base interactions energy: -458.563 where: short stacking energy: -172.146 Base-Backbone interact. energy: -3.467 local terms energy: -187.157797 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -620.178635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.178635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.603792 (E_RNA) where: Base-Base interactions energy: -439.989 where: short stacking energy: -160.856 Base-Backbone interact. energy: -1.119 local terms energy: -179.495687 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -622.845160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.845160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.234885 (E_RNA) where: Base-Base interactions energy: -438.544 where: short stacking energy: -155.982 Base-Backbone interact. energy: -1.718 local terms energy: -182.973456 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.390 (S_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: 8 Temperature: 1.050000 Total energy: -595.163942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.163942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.867594 (E_RNA) where: Base-Base interactions energy: -421.680 where: short stacking energy: -153.498 Base-Backbone interact. energy: 0.193 local terms energy: -177.380781 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 3.704 (S_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: 8 Temperature: 1.100000 Total energy: -574.809078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.809078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.543428 (E_RNA) where: Base-Base interactions energy: -406.633 where: short stacking energy: -156.425 Base-Backbone interact. energy: -1.330 local terms energy: -167.579587 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. 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: -553.093761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.093761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.579279 (E_RNA) where: Base-Base interactions energy: -391.391 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.311 local terms energy: -165.877659 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -530.753624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.753624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.567339 (E_RNA) where: Base-Base interactions energy: -384.957 where: short stacking energy: -149.169 Base-Backbone interact. energy: -0.043 local terms energy: -147.566514 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -526.631125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.631125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.230997 (E_RNA) where: Base-Base interactions energy: -375.346 where: short stacking energy: -140.853 Base-Backbone interact. energy: -1.926 local terms energy: -153.958999 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 4.600 (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: 8 Temperature: 1.300000 Total energy: -501.942937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.942937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.124708 (E_RNA) where: Base-Base interactions energy: -359.091 where: short stacking energy: -141.151 Base-Backbone interact. energy: -1.930 local terms energy: -143.103300 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -28.850 Dist. restrs. and SS energy: 2.182 (S_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: 8 Temperature: 1.350000 Total energy: -481.926713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.926713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.255473 (E_RNA) where: Base-Base interactions energy: -372.266 where: short stacking energy: -134.062 Base-Backbone interact. energy: -1.610 local terms energy: -109.379587 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 1.329 (S_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: 9 Temperature: 0.900000 Total energy: -649.717063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.717063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.617261 (E_RNA) where: Base-Base interactions energy: -466.612 where: short stacking energy: -168.613 Base-Backbone interact. energy: -1.848 local terms energy: -182.157507 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 0.900 (S_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: 9 Temperature: 0.950000 Total energy: -618.782650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.782650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.089207 (E_RNA) where: Base-Base interactions energy: -438.952 where: short stacking energy: -159.604 Base-Backbone interact. energy: -1.254 local terms energy: -178.883124 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -592.985059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.985059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.462842 (E_RNA) where: Base-Base interactions energy: -420.552 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.377 local terms energy: -172.533423 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: 0.478 (S_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: 9 Temperature: 1.050000 Total energy: -600.606710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.606710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.930780 (E_RNA) where: Base-Base interactions energy: -429.612 where: short stacking energy: -176.986 Base-Backbone interact. energy: -1.107 local terms energy: -176.212007 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -570.246092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.246092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.443833 (E_RNA) where: Base-Base interactions energy: -414.298 where: short stacking energy: -152.327 Base-Backbone interact. energy: -2.830 local terms energy: -154.316243 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -560.050256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.050256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.771934 (E_RNA) where: Base-Base interactions energy: -389.927 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.541 local terms energy: -170.303859 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -546.847921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.847921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.518431 (E_RNA) where: Base-Base interactions energy: -405.581 where: short stacking energy: -150.259 Base-Backbone interact. energy: 5.361 local terms energy: -148.298337 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. 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: -505.287068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.287068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.735756 (E_RNA) where: Base-Base interactions energy: -358.816 where: short stacking energy: -133.499 Base-Backbone interact. energy: 3.155 local terms energy: -152.074464 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -27.048 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -510.774055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.774055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.434221 (E_RNA) where: Base-Base interactions energy: -368.109 where: short stacking energy: -143.795 Base-Backbone interact. energy: -0.864 local terms energy: -144.461849 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 2.660 (S_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: 9 Temperature: 1.350000 Total energy: -502.152874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.152874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.418593 (E_RNA) where: Base-Base interactions energy: -364.880 where: short stacking energy: -138.799 Base-Backbone interact. energy: -0.835 local terms energy: -137.703605 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 1.266 (S_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: -635.088622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.088622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.380977 (E_RNA) where: Base-Base interactions energy: -445.078 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.861 local terms energy: -189.442784 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -636.044879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.044879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.841609 (E_RNA) where: Base-Base interactions energy: -454.646 where: short stacking energy: -168.463 Base-Backbone interact. energy: -1.254 local terms energy: -180.941565 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -606.395027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.395027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.259282 (E_RNA) where: Base-Base interactions energy: -422.083 where: short stacking energy: -173.343 Base-Backbone interact. energy: 0.387 local terms energy: -185.562751 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: 0.864 (S_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: 10 Temperature: 1.050000 Total energy: -595.562137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.562137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.936727 (E_RNA) where: Base-Base interactions energy: -428.270 where: short stacking energy: -165.944 Base-Backbone interact. energy: -0.200 local terms energy: -168.466080 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -575.577689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.577689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.560368 (E_RNA) where: Base-Base interactions energy: -413.210 where: short stacking energy: -155.206 Base-Backbone interact. energy: -1.972 local terms energy: -161.378045 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -543.239917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.239917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.700939 (E_RNA) where: Base-Base interactions energy: -393.376 where: short stacking energy: -160.709 Base-Backbone interact. energy: 2.351 local terms energy: -155.676382 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -516.417618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.417618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.507177 (E_RNA) where: Base-Base interactions energy: -374.721 where: short stacking energy: -147.003 Base-Backbone interact. energy: 0.902 local terms energy: -145.688242 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 3.090 (S_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: 10 Temperature: 1.250000 Total energy: -526.440586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.440586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.270637 (E_RNA) where: Base-Base interactions energy: -365.778 where: short stacking energy: -147.375 Base-Backbone interact. energy: -0.674 local terms energy: -160.818491 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -523.716529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.716529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.642142 (E_RNA) where: Base-Base interactions energy: -376.605 where: short stacking energy: -153.235 Base-Backbone interact. energy: -0.652 local terms energy: -150.384634 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 3.926 (S_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: 10 Temperature: 1.350000 Total energy: -493.638102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.638102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.948815 (E_RNA) where: Base-Base interactions energy: -359.665 where: short stacking energy: -138.594 Base-Backbone interact. energy: 1.375 local terms energy: -136.659040 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -29.413 Dist. restrs. and SS energy: 1.311 (S_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: -638.271679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.271679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.633249 (E_RNA) where: Base-Base interactions energy: -452.797 where: short stacking energy: -168.903 Base-Backbone interact. energy: -1.490 local terms energy: -184.345854 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. 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: -633.979378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.979378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.919064 (E_RNA) where: Base-Base interactions energy: -461.808 where: short stacking energy: -179.648 Base-Backbone interact. energy: -2.332 local terms energy: -170.778545 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. 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: -603.606226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.606226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.642567 (E_RNA) where: Base-Base interactions energy: -435.509 where: short stacking energy: -167.105 Base-Backbone interact. energy: 0.226 local terms energy: -169.359381 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 1.036 (S_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: -601.995850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.995850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.133648 (E_RNA) where: Base-Base interactions energy: -436.525 where: short stacking energy: -177.162 Base-Backbone interact. energy: -2.998 local terms energy: -163.610495 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -568.712398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.712398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.401134 (E_RNA) where: Base-Base interactions energy: -398.880 where: short stacking energy: -159.461 Base-Backbone interact. energy: -1.743 local terms energy: -169.778313 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -534.962770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.962770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.965361 (E_RNA) where: Base-Base interactions energy: -383.646 where: short stacking energy: -150.256 Base-Backbone interact. energy: 4.137 local terms energy: -156.456119 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -540.702939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.702939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.042525 (E_RNA) where: Base-Base interactions energy: -389.783 where: short stacking energy: -147.578 Base-Backbone interact. energy: 0.545 local terms energy: -151.804309 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 0.340 (S_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: 11 Temperature: 1.250000 Total energy: -526.644555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.644555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.415843 (E_RNA) where: Base-Base interactions energy: -371.572 where: short stacking energy: -142.604 Base-Backbone interact. energy: -0.003 local terms energy: -155.840228 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -494.885771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.885771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.570329 (E_RNA) where: Base-Base interactions energy: -345.282 where: short stacking energy: -132.673 Base-Backbone interact. energy: -2.021 local terms energy: -153.267635 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 5.685 (S_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: 11 Temperature: 1.350000 Total energy: -495.107557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.107557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.555555 (E_RNA) where: Base-Base interactions energy: -360.572 where: short stacking energy: -123.826 Base-Backbone interact. energy: 1.816 local terms energy: -140.799655 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 4.448 (S_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: -653.389794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.389794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.358497 (E_RNA) where: Base-Base interactions energy: -467.892 where: short stacking energy: -185.084 Base-Backbone interact. energy: -0.259 local terms energy: -186.207773 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.969 (S_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: -624.909841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.909841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.310491 (E_RNA) where: Base-Base interactions energy: -448.183 where: short stacking energy: -167.964 Base-Backbone interact. energy: -1.526 local terms energy: -175.601302 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.401 (S_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: 12 Temperature: 1.000000 Total energy: -607.535549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.535549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.938568 (E_RNA) where: Base-Base interactions energy: -430.769 where: short stacking energy: -164.082 Base-Backbone interact. energy: -1.702 local terms energy: -175.467872 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -591.936176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.936176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.399485 (E_RNA) where: Base-Base interactions energy: -426.819 where: short stacking energy: -151.507 Base-Backbone interact. energy: -1.370 local terms energy: -164.210103 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 0.463 (S_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: 12 Temperature: 1.100000 Total energy: -558.136507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.136507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.995652 (E_RNA) where: Base-Base interactions energy: -406.326 where: short stacking energy: -157.873 Base-Backbone interact. energy: -1.270 local terms energy: -152.399501 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -559.143717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.143717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.961725 (E_RNA) where: Base-Base interactions energy: -401.519 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.846 local terms energy: -157.596176 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -525.636784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.636784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.132083 (E_RNA) where: Base-Base interactions energy: -392.320 where: short stacking energy: -150.364 Base-Backbone interact. energy: -0.256 local terms energy: -134.556660 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -519.453805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.453805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.451321 (E_RNA) where: Base-Base interactions energy: -361.090 where: short stacking energy: -144.059 Base-Backbone interact. energy: 0.039 local terms energy: -160.400793 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 1.998 (S_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: 12 Temperature: 1.300000 Total energy: -512.332908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.332908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.278870 (E_RNA) where: Base-Base interactions energy: -368.753 where: short stacking energy: -145.956 Base-Backbone interact. energy: 0.249 local terms energy: -146.775110 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -508.216223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.216223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.568495 (E_RNA) where: Base-Base interactions energy: -358.859 where: short stacking energy: -131.508 Base-Backbone interact. energy: -1.571 local terms energy: -156.138534 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 8.352 (S_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: -643.321065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.321065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.676601 (E_RNA) where: Base-Base interactions energy: -458.335 where: short stacking energy: -176.140 Base-Backbone interact. energy: -0.068 local terms energy: -185.273776 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 0.356 (S_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: -632.459620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.459620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.487593 (E_RNA) where: Base-Base interactions energy: -461.106 where: short stacking energy: -168.200 Base-Backbone interact. energy: -1.764 local terms energy: -169.618324 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.028 (S_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: 13 Temperature: 1.000000 Total energy: -611.727185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.727185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.690968 (E_RNA) where: Base-Base interactions energy: -444.362 where: short stacking energy: -181.139 Base-Backbone interact. energy: 2.219 local terms energy: -172.547621 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -586.086261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.086261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.571251 (E_RNA) where: Base-Base interactions energy: -412.519 where: short stacking energy: -154.625 Base-Backbone interact. energy: -1.477 local terms energy: -174.575914 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 2.485 (S_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: 13 Temperature: 1.100000 Total energy: -568.763442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.763442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.919809 (E_RNA) where: Base-Base interactions energy: -416.980 where: short stacking energy: -158.264 Base-Backbone interact. energy: -1.585 local terms energy: -152.354677 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 2.156 (S_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: 13 Temperature: 1.150000 Total energy: -550.877301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.877301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.978658 (E_RNA) where: Base-Base interactions energy: -392.822 where: short stacking energy: -155.659 Base-Backbone interact. energy: 0.112 local terms energy: -160.268731 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -531.801460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.801460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.817296 (E_RNA) where: Base-Base interactions energy: -373.371 where: short stacking energy: -151.231 Base-Backbone interact. energy: -0.345 local terms energy: -162.101010 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 4.016 (S_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: 13 Temperature: 1.250000 Total energy: -515.787683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.787683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.922312 (E_RNA) where: Base-Base interactions energy: -379.340 where: short stacking energy: -151.570 Base-Backbone interact. energy: 0.538 local terms energy: -138.119992 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -510.961697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.961697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.727336 (E_RNA) where: Base-Base interactions energy: -364.643 where: short stacking energy: -146.818 Base-Backbone interact. energy: -0.805 local terms energy: -147.279358 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -484.151465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.151465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.562742 (E_RNA) where: Base-Base interactions energy: -350.554 where: short stacking energy: -133.784 Base-Backbone interact. energy: -0.915 local terms energy: -135.093642 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: 2.411 (S_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: 14 Temperature: 0.900000 Total energy: -656.033060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.033060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.488544 (E_RNA) where: Base-Base interactions energy: -480.867 where: short stacking energy: -177.236 Base-Backbone interact. energy: -1.942 local terms energy: -173.679262 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 0.455 (S_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: 14 Temperature: 0.950000 Total energy: -632.164662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.164662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.633647 (E_RNA) where: Base-Base interactions energy: -446.586 where: short stacking energy: -172.428 Base-Backbone interact. energy: 0.943 local terms energy: -186.990194 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 0.469 (S_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: 14 Temperature: 1.000000 Total energy: -614.292246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.292246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.208814 (E_RNA) where: Base-Base interactions energy: -440.851 where: short stacking energy: -177.616 Base-Backbone interact. energy: 0.060 local terms energy: -174.417693 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -592.313962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.313962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.990360 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -170.436 Base-Backbone interact. energy: -2.678 local terms energy: -159.478754 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.676 (S_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: 14 Temperature: 1.100000 Total energy: -564.334490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.334490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.455975 (E_RNA) where: Base-Base interactions energy: -404.237 where: short stacking energy: -146.264 Base-Backbone interact. energy: -1.407 local terms energy: -163.811821 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 5.121 (S_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: 14 Temperature: 1.150000 Total energy: -568.393893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.393893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.698174 (E_RNA) where: Base-Base interactions energy: -408.285 where: short stacking energy: -159.359 Base-Backbone interact. energy: 0.349 local terms energy: -160.762510 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.304 (S_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: 14 Temperature: 1.200000 Total energy: -528.238498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.238498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.871907 (E_RNA) where: Base-Base interactions energy: -384.173 where: short stacking energy: -144.345 Base-Backbone interact. energy: 1.343 local terms energy: -146.041234 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 0.633 (S_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: 14 Temperature: 1.250000 Total energy: -513.191220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.191220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.695409 (E_RNA) where: Base-Base interactions energy: -362.136 where: short stacking energy: -149.970 Base-Backbone interact. energy: -0.623 local terms energy: -151.936341 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -523.631460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.631460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.209832 (E_RNA) where: Base-Base interactions energy: -377.122 where: short stacking energy: -140.144 Base-Backbone interact. energy: -1.487 local terms energy: -149.601074 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -515.647619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.647619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.665857 (E_RNA) where: Base-Base interactions energy: -366.564 where: short stacking energy: -138.368 Base-Backbone interact. energy: -1.794 local terms energy: -148.307054 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 1.018 (S_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: 15 Temperature: 0.900000 Total energy: -645.301292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.301292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.591923 (E_RNA) where: Base-Base interactions energy: -459.724 where: short stacking energy: -171.101 Base-Backbone interact. energy: -0.930 local terms energy: -184.938069 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -623.229767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.229767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.794446 (E_RNA) where: Base-Base interactions energy: -437.800 where: short stacking energy: -171.672 Base-Backbone interact. energy: -1.097 local terms energy: -184.897334 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -599.815041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.815041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.239411 (E_RNA) where: Base-Base interactions energy: -439.772 where: short stacking energy: -168.045 Base-Backbone interact. energy: -0.710 local terms energy: -159.758320 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -592.487324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.487324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.332220 (E_RNA) where: Base-Base interactions energy: -411.959 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.944 local terms energy: -180.429675 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -570.758239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.758239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.948648 (E_RNA) where: Base-Base interactions energy: -397.566 where: short stacking energy: -155.933 Base-Backbone interact. energy: -0.963 local terms energy: -173.419305 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 1.190 (S_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: 15 Temperature: 1.150000 Total energy: -561.639876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.639876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.361912 (E_RNA) where: Base-Base interactions energy: -401.829 where: short stacking energy: -164.333 Base-Backbone interact. energy: -1.199 local terms energy: -163.333686 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: 4.722 (S_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: 15 Temperature: 1.200000 Total energy: -553.657272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.657272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.330226 (E_RNA) where: Base-Base interactions energy: -401.947 where: short stacking energy: -157.910 Base-Backbone interact. energy: -0.816 local terms energy: -151.566600 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 0.673 (S_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: 15 Temperature: 1.250000 Total energy: -520.136170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.136170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.081928 (E_RNA) where: Base-Base interactions energy: -363.208 where: short stacking energy: -151.101 Base-Backbone interact. energy: -2.073 local terms energy: -155.800625 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -515.269175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.269175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.086064 (E_RNA) where: Base-Base interactions energy: -363.881 where: short stacking energy: -133.632 Base-Backbone interact. energy: -0.875 local terms energy: -151.329988 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -504.743184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.743184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.662846 (E_RNA) where: Base-Base interactions energy: -374.159 where: short stacking energy: -138.671 Base-Backbone interact. energy: 0.204 local terms energy: -132.708667 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 1.920 (S_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: 16 Temperature: 0.900000 Total energy: -642.198709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.198709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.927514 (E_RNA) where: Base-Base interactions energy: -458.079 where: short stacking energy: -176.693 Base-Backbone interact. energy: -3.239 local terms energy: -181.609213 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -628.101751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.101751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.505173 (E_RNA) where: Base-Base interactions energy: -443.211 where: short stacking energy: -166.628 Base-Backbone interact. energy: -1.404 local terms energy: -183.889580 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -599.277817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.277817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.488604 (E_RNA) where: Base-Base interactions energy: -425.946 where: short stacking energy: -169.146 Base-Backbone interact. energy: 3.103 local terms energy: -177.645612 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -591.545849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.545849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.146628 (E_RNA) where: Base-Base interactions energy: -432.848 where: short stacking energy: -170.741 Base-Backbone interact. energy: -0.739 local terms energy: -158.559375 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -575.934821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.934821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.733886 (E_RNA) where: Base-Base interactions energy: -399.260 where: short stacking energy: -157.132 Base-Backbone interact. energy: -1.031 local terms energy: -176.442181 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 0.799 (S_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: 16 Temperature: 1.150000 Total energy: -559.217728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.217728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.481995 (E_RNA) where: Base-Base interactions energy: -396.176 where: short stacking energy: -151.932 Base-Backbone interact. energy: 0.529 local terms energy: -164.834902 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 1.264 (S_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: 16 Temperature: 1.200000 Total energy: -529.636739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.636739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.417020 (E_RNA) where: Base-Base interactions energy: -377.712 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.174 local terms energy: -153.530533 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 1.780 (S_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: 16 Temperature: 1.250000 Total energy: -536.178339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.178339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.825583 (E_RNA) where: Base-Base interactions energy: -372.703 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.351 local terms energy: -167.772095 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -480.765599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.765599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.452774 (E_RNA) where: Base-Base interactions energy: -341.978 where: short stacking energy: -136.956 Base-Backbone interact. energy: -0.927 local terms energy: -141.547693 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -515.443448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.443448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.662395 (E_RNA) where: Base-Base interactions energy: -362.224 where: short stacking energy: -137.536 Base-Backbone interact. energy: 0.435 local terms energy: -154.873717 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 1.219 (S_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: 17 Temperature: 0.900000 Total energy: -653.013366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.013366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.886916 (E_RNA) where: Base-Base interactions energy: -468.618 where: short stacking energy: -182.069 Base-Backbone interact. energy: -2.509 local terms energy: -182.759922 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -43.146 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -634.705863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.705863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.402132 (E_RNA) where: Base-Base interactions energy: -449.592 where: short stacking energy: -164.891 Base-Backbone interact. energy: -2.104 local terms energy: -183.706768 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -598.027323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.027323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.061025 (E_RNA) where: Base-Base interactions energy: -427.131 where: short stacking energy: -160.657 Base-Backbone interact. energy: -1.296 local terms energy: -170.634754 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -579.745938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.745938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.766358 (E_RNA) where: Base-Base interactions energy: -412.636 where: short stacking energy: -170.528 Base-Backbone interact. energy: -0.117 local terms energy: -168.013648 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 1.020 (S_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: 17 Temperature: 1.100000 Total energy: -575.831658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.831658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.784184 (E_RNA) where: Base-Base interactions energy: -391.656 where: short stacking energy: -162.597 Base-Backbone interact. energy: -1.699 local terms energy: -184.429480 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 1.953 (S_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: 17 Temperature: 1.150000 Total energy: -551.986454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.986454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.323322 (E_RNA) where: Base-Base interactions energy: -409.515 where: short stacking energy: -162.411 Base-Backbone interact. energy: 0.075 local terms energy: -142.882560 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -34.006 Dist. restrs. and SS energy: 0.337 (S_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: 17 Temperature: 1.200000 Total energy: -551.129931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.129931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.528780 (E_RNA) where: Base-Base interactions energy: -379.084 where: short stacking energy: -149.199 Base-Backbone interact. energy: -0.608 local terms energy: -173.836781 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -528.322021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.322021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.895866 (E_RNA) where: Base-Base interactions energy: -379.873 where: short stacking energy: -142.890 Base-Backbone interact. energy: -0.636 local terms energy: -152.387690 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 4.574 (S_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: 17 Temperature: 1.300000 Total energy: -522.809128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.809128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.887734 (E_RNA) where: Base-Base interactions energy: -365.028 where: short stacking energy: -135.188 Base-Backbone interact. energy: -0.258 local terms energy: -158.601464 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -496.627354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.627354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.859694 (E_RNA) where: Base-Base interactions energy: -358.018 where: short stacking energy: -139.796 Base-Backbone interact. energy: -0.711 local terms energy: -140.130592 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -634.917265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.917265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.507274 (E_RNA) where: Base-Base interactions energy: -453.978 where: short stacking energy: -170.749 Base-Backbone interact. energy: -1.718 local terms energy: -179.811638 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. 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: -641.450705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.450705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.468837 (E_RNA) where: Base-Base interactions energy: -452.018 where: short stacking energy: -177.790 Base-Backbone interact. energy: -1.445 local terms energy: -190.005458 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -592.543534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.543534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.849972 (E_RNA) where: Base-Base interactions energy: -426.004 where: short stacking energy: -164.532 Base-Backbone interact. energy: -1.037 local terms energy: -165.809608 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. 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: -589.853941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.853941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.554850 (E_RNA) where: Base-Base interactions energy: -420.630 where: short stacking energy: -164.707 Base-Backbone interact. energy: -2.548 local terms energy: -167.376758 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -574.807004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.807004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.285870 (E_RNA) where: Base-Base interactions energy: -409.155 where: short stacking energy: -151.839 Base-Backbone interact. energy: -0.743 local terms energy: -165.388315 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 0.479 (S_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: 18 Temperature: 1.150000 Total energy: -576.195586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.195586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.970208 (E_RNA) where: Base-Base interactions energy: -420.561 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.752 local terms energy: -155.657162 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.775 (S_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: 18 Temperature: 1.200000 Total energy: -555.900435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.900435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.026036 (E_RNA) where: Base-Base interactions energy: -402.871 where: short stacking energy: -142.610 Base-Backbone interact. energy: -0.724 local terms energy: -152.430425 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -30.001 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -509.309752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.309752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.928945 (E_RNA) where: Base-Base interactions energy: -365.813 where: short stacking energy: -139.945 Base-Backbone interact. energy: 0.021 local terms energy: -145.136418 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -22.831 Dist. restrs. and SS energy: 1.619 (S_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: 18 Temperature: 1.300000 Total energy: -504.071959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.071959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.704302 (E_RNA) where: Base-Base interactions energy: -361.488 where: short stacking energy: -129.605 Base-Backbone interact. energy: -0.238 local terms energy: -142.978212 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 0.632 (S_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: 18 Temperature: 1.350000 Total energy: -497.034236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.034236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.422762 (E_RNA) where: Base-Base interactions energy: -373.306 where: short stacking energy: -135.950 Base-Backbone interact. energy: 0.536 local terms energy: -126.652807 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -635.437187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.437187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.158698 (E_RNA) where: Base-Base interactions energy: -459.847 where: short stacking energy: -175.601 Base-Backbone interact. energy: -0.612 local terms energy: -175.700449 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -639.724610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.724610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.169469 (E_RNA) where: Base-Base interactions energy: -459.453 where: short stacking energy: -171.313 Base-Backbone interact. energy: -1.082 local terms energy: -179.634551 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -600.444313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.444313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.769019 (E_RNA) where: Base-Base interactions energy: -425.699 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.655 local terms energy: -174.414800 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -592.218788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.218788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.752358 (E_RNA) where: Base-Base interactions energy: -409.241 where: short stacking energy: -171.678 Base-Backbone interact. energy: 0.404 local terms energy: -184.914917 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -573.401303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.401303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.675424 (E_RNA) where: Base-Base interactions energy: -407.757 where: short stacking energy: -142.318 Base-Backbone interact. energy: -0.777 local terms energy: -165.142018 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 0.274 (S_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: 19 Temperature: 1.150000 Total energy: -561.984332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.984332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.796834 (E_RNA) where: Base-Base interactions energy: -392.742 where: short stacking energy: -155.171 Base-Backbone interact. energy: -2.114 local terms energy: -170.940226 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 3.813 (S_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: 19 Temperature: 1.200000 Total energy: -551.716719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.716719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.038047 (E_RNA) where: Base-Base interactions energy: -394.079 where: short stacking energy: -139.846 Base-Backbone interact. energy: 3.441 local terms energy: -166.400199 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 5.321 (S_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: 19 Temperature: 1.250000 Total energy: -533.436060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.436060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.219787 (E_RNA) where: Base-Base interactions energy: -385.009 where: short stacking energy: -139.993 Base-Backbone interact. energy: -1.532 local terms energy: -147.678829 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -495.746975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.746975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.051039 (E_RNA) where: Base-Base interactions energy: -356.079 where: short stacking energy: -129.825 Base-Backbone interact. energy: 3.765 local terms energy: -145.737319 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: 2.304 (S_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: 19 Temperature: 1.350000 Total energy: -485.276882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.276882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.777033 (E_RNA) where: Base-Base interactions energy: -344.568 where: short stacking energy: -122.629 Base-Backbone interact. energy: -1.035 local terms energy: -144.173834 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 4.500 (S_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: 20 Temperature: 0.900000 Total energy: -645.722873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.722873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.765536 (E_RNA) where: Base-Base interactions energy: -462.526 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.691 local terms energy: -183.549233 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. 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: -636.244143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.244143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.554347 (E_RNA) where: Base-Base interactions energy: -451.898 where: short stacking energy: -173.669 Base-Backbone interact. energy: 0.414 local terms energy: -185.070752 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.310 (S_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: 20 Temperature: 1.000000 Total energy: -591.007336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.007336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.255124 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -156.515 Base-Backbone interact. energy: 0.467 local terms energy: -169.200293 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -577.174517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.174517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.602988 (E_RNA) where: Base-Base interactions energy: -417.916 where: short stacking energy: -147.741 Base-Backbone interact. energy: 0.637 local terms energy: -160.323823 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -569.606426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.606426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.618607 (E_RNA) where: Base-Base interactions energy: -404.290 where: short stacking energy: -152.136 Base-Backbone interact. energy: -0.727 local terms energy: -165.601888 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 1.012 (S_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: 20 Temperature: 1.150000 Total energy: -568.457494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.457494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.098495 (E_RNA) where: Base-Base interactions energy: -396.330 where: short stacking energy: -148.598 Base-Backbone interact. energy: -1.117 local terms energy: -171.650810 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -537.170159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.170159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.497352 (E_RNA) where: Base-Base interactions energy: -374.702 where: short stacking energy: -137.286 Base-Backbone interact. energy: -0.521 local terms energy: -163.274510 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 1.327 (S_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: 20 Temperature: 1.250000 Total energy: -537.327056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.327056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.236098 (E_RNA) where: Base-Base interactions energy: -381.987 where: short stacking energy: -138.860 Base-Backbone interact. energy: -0.724 local terms energy: -155.524608 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -506.159787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.159787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.648999 (E_RNA) where: Base-Base interactions energy: -369.882 where: short stacking energy: -152.652 Base-Backbone interact. energy: -0.004 local terms energy: -138.763064 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -494.909854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.909854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.661161 (E_RNA) where: Base-Base interactions energy: -370.665 where: short stacking energy: -144.368 Base-Backbone interact. energy: 0.088 local terms energy: -129.084060 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 4.751 (S_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: 21 Temperature: 0.900000 Total energy: -640.294000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.294000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.795174 (E_RNA) where: Base-Base interactions energy: -457.024 where: short stacking energy: -170.635 Base-Backbone interact. energy: -1.176 local terms energy: -182.595265 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -611.860946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.860946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.794644 (E_RNA) where: Base-Base interactions energy: -427.608 where: short stacking energy: -158.889 Base-Backbone interact. energy: -1.977 local terms energy: -183.209287 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 0.934 (S_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: 21 Temperature: 1.000000 Total energy: -604.453981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.453981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.184250 (E_RNA) where: Base-Base interactions energy: -428.621 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.209 local terms energy: -176.353617 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -582.050997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.050997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.081712 (E_RNA) where: Base-Base interactions energy: -403.165 where: short stacking energy: -160.472 Base-Backbone interact. energy: 0.108 local terms energy: -180.024495 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -565.225071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.225071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.970421 (E_RNA) where: Base-Base interactions energy: -406.036 where: short stacking energy: -165.152 Base-Backbone interact. energy: -1.024 local terms energy: -159.910530 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -549.969992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.969992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.734081 (E_RNA) where: Base-Base interactions energy: -399.310 where: short stacking energy: -157.866 Base-Backbone interact. energy: 0.469 local terms energy: -151.893043 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -544.897347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.897347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.680571 (E_RNA) where: Base-Base interactions energy: -383.690 where: short stacking energy: -149.327 Base-Backbone interact. energy: -1.466 local terms energy: -160.524318 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -525.545693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.545693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.919047 (E_RNA) where: Base-Base interactions energy: -378.898 where: short stacking energy: -137.869 Base-Backbone interact. energy: -1.972 local terms energy: -145.049213 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 0.373 (S_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: 21 Temperature: 1.300000 Total energy: -495.668841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.668841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.591944 (E_RNA) where: Base-Base interactions energy: -349.792 where: short stacking energy: -138.078 Base-Backbone interact. energy: -0.069 local terms energy: -148.730899 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -499.496365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.496365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.255220 (E_RNA) where: Base-Base interactions energy: -355.902 where: short stacking energy: -140.577 Base-Backbone interact. energy: 0.990 local terms energy: -151.343487 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 6.759 (S_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: 22 Temperature: 0.900000 Total energy: -645.228173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.228173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.947659 (E_RNA) where: Base-Base interactions energy: -474.508 where: short stacking energy: -173.845 Base-Backbone interact. energy: -1.030 local terms energy: -170.409481 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -639.732466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.732466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.237012 (E_RNA) where: Base-Base interactions energy: -455.881 where: short stacking energy: -183.338 Base-Backbone interact. energy: 0.092 local terms energy: -184.448805 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -590.827337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.827337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.176936 (E_RNA) where: Base-Base interactions energy: -421.077 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.800 local terms energy: -170.299465 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -573.350106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.350106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.118836 (E_RNA) where: Base-Base interactions energy: -417.427 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.620 local terms energy: -159.071343 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -575.258866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.258866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.456199 (E_RNA) where: Base-Base interactions energy: -404.733 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.986 local terms energy: -169.736582 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -535.006764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.006764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.930621 (E_RNA) where: Base-Base interactions energy: -393.896 where: short stacking energy: -154.037 Base-Backbone interact. energy: -0.877 local terms energy: -141.158037 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 0.924 (S_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: 22 Temperature: 1.200000 Total energy: -533.386875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.386875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.211199 (E_RNA) where: Base-Base interactions energy: -372.767 where: short stacking energy: -143.255 Base-Backbone interact. energy: -0.183 local terms energy: -162.261627 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -526.114888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.114888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.808431 (E_RNA) where: Base-Base interactions energy: -369.698 where: short stacking energy: -135.377 Base-Backbone interact. energy: 1.338 local terms energy: -166.449012 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 8.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -508.578461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.578461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.183978 (E_RNA) where: Base-Base interactions energy: -358.947 where: short stacking energy: -139.949 Base-Backbone interact. energy: -0.442 local terms energy: -152.794241 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 3.606 (S_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: 22 Temperature: 1.350000 Total energy: -472.037656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.037656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.669475 (E_RNA) where: Base-Base interactions energy: -345.991 where: short stacking energy: -136.242 Base-Backbone interact. energy: 1.949 local terms energy: -134.627212 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 6.632 (S_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: 23 Temperature: 0.900000 Total energy: -651.872561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.872561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.252515 (E_RNA) where: Base-Base interactions energy: -474.015 where: short stacking energy: -171.504 Base-Backbone interact. energy: -0.793 local terms energy: -177.444758 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -630.986549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.986549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.238122 (E_RNA) where: Base-Base interactions energy: -443.975 where: short stacking energy: -172.408 Base-Backbone interact. energy: -1.872 local terms energy: -185.391100 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -599.725771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.725771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.269555 (E_RNA) where: Base-Base interactions energy: -424.409 where: short stacking energy: -167.647 Base-Backbone interact. energy: -1.738 local terms energy: -174.123148 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -591.842743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.842743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.195928 (E_RNA) where: Base-Base interactions energy: -416.810 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.708 local terms energy: -174.677918 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. 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: -581.463009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.463009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.580775 (E_RNA) where: Base-Base interactions energy: -424.564 where: short stacking energy: -157.104 Base-Backbone interact. energy: -0.416 local terms energy: -158.600473 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -553.789355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.789355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.148851 (E_RNA) where: Base-Base interactions energy: -396.153 where: short stacking energy: -167.578 Base-Backbone interact. energy: 1.227 local terms energy: -160.223166 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 1.359 (S_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: 23 Temperature: 1.200000 Total energy: -557.264109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.264109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.991026 (E_RNA) where: Base-Base interactions energy: -398.573 where: short stacking energy: -158.876 Base-Backbone interact. energy: -1.516 local terms energy: -158.901941 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -523.413422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.413422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.341173 (E_RNA) where: Base-Base interactions energy: -362.881 where: short stacking energy: -142.823 Base-Backbone interact. energy: -0.773 local terms energy: -161.687308 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -509.210799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.210799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.964724 (E_RNA) where: Base-Base interactions energy: -366.069 where: short stacking energy: -151.499 Base-Backbone interact. energy: -1.028 local terms energy: -145.868114 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 3.754 (S_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: 23 Temperature: 1.350000 Total energy: -483.150147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.150147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.394068 (E_RNA) where: Base-Base interactions energy: -360.278 where: short stacking energy: -144.927 Base-Backbone interact. energy: 1.021 local terms energy: -127.137024 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -639.720095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.720095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.307269 (E_RNA) where: Base-Base interactions energy: -454.827 where: short stacking energy: -169.643 Base-Backbone interact. energy: -3.262 local terms energy: -182.218283 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -617.653908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.653908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.348022 (E_RNA) where: Base-Base interactions energy: -443.531 where: short stacking energy: -172.610 Base-Backbone interact. energy: -1.630 local terms energy: -173.186550 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -601.486783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.486783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.531886 (E_RNA) where: Base-Base interactions energy: -439.867 where: short stacking energy: -176.369 Base-Backbone interact. energy: -0.951 local terms energy: -161.714138 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -599.340772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.340772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.165117 (E_RNA) where: Base-Base interactions energy: -426.631 where: short stacking energy: -179.117 Base-Backbone interact. energy: 0.209 local terms energy: -173.743277 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. 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: -571.288582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.288582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.105484 (E_RNA) where: Base-Base interactions energy: -426.421 where: short stacking energy: -166.330 Base-Backbone interact. energy: -1.756 local terms energy: -143.928567 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 0.817 (S_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: 24 Temperature: 1.150000 Total energy: -534.438429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.438429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.368448 (E_RNA) where: Base-Base interactions energy: -384.344 where: short stacking energy: -148.617 Base-Backbone interact. energy: -0.424 local terms energy: -151.599755 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 1.930 (S_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: 24 Temperature: 1.200000 Total energy: -558.561276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.561276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.879753 (E_RNA) where: Base-Base interactions energy: -401.349 where: short stacking energy: -155.777 Base-Backbone interact. energy: -1.485 local terms energy: -157.045603 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. 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: -526.473956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.473956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.103614 (E_RNA) where: Base-Base interactions energy: -383.841 where: short stacking energy: -156.791 Base-Backbone interact. energy: -1.343 local terms energy: -141.919510 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 0.630 (S_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: 24 Temperature: 1.300000 Total energy: -478.900557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.900557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.435184 (E_RNA) where: Base-Base interactions energy: -334.779 where: short stacking energy: -132.379 Base-Backbone interact. energy: 1.933 local terms energy: -151.589515 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -473.265167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.265167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.954804 (E_RNA) where: Base-Base interactions energy: -342.896 where: short stacking energy: -126.807 Base-Backbone interact. energy: 0.004 local terms energy: -133.062025 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -646.623470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.623470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.820683 (E_RNA) where: Base-Base interactions energy: -465.770 where: short stacking energy: -171.338 Base-Backbone interact. energy: 1.894 local terms energy: -182.944681 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -621.967260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.967260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.642211 (E_RNA) where: Base-Base interactions energy: -431.117 where: short stacking energy: -163.173 Base-Backbone interact. energy: -3.250 local terms energy: -188.275550 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -583.715324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.715324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.834085 (E_RNA) where: Base-Base interactions energy: -424.403 where: short stacking energy: -173.138 Base-Backbone interact. energy: -0.259 local terms energy: -160.171438 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -597.050407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.050407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.002069 (E_RNA) where: Base-Base interactions energy: -421.106 where: short stacking energy: -160.329 Base-Backbone interact. energy: -1.305 local terms energy: -175.590851 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. 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: -594.782512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.782512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.554288 (E_RNA) where: Base-Base interactions energy: -439.405 where: short stacking energy: -174.569 Base-Backbone interact. energy: -0.519 local terms energy: -155.629492 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 0.772 (S_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: 25 Temperature: 1.150000 Total energy: -555.283493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.283493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.929108 (E_RNA) where: Base-Base interactions energy: -388.899 where: short stacking energy: -153.586 Base-Backbone interact. energy: -0.979 local terms energy: -168.051397 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 2.646 (S_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: 25 Temperature: 1.200000 Total energy: -528.338453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.338453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.044803 (E_RNA) where: Base-Base interactions energy: -367.783 where: short stacking energy: -150.498 Base-Backbone interact. energy: -0.710 local terms energy: -162.551414 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -493.896557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.896557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.641052 (E_RNA) where: Base-Base interactions energy: -352.667 where: short stacking energy: -133.720 Base-Backbone interact. energy: 0.842 local terms energy: -144.816387 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -29.058 Dist. restrs. and SS energy: 2.744 (S_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: 25 Temperature: 1.300000 Total energy: -480.934321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.934321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.508180 (E_RNA) where: Base-Base interactions energy: -339.358 where: short stacking energy: -131.636 Base-Backbone interact. energy: -0.596 local terms energy: -146.553495 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -511.489659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.489659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.474480 (E_RNA) where: Base-Base interactions energy: -352.888 where: short stacking energy: -130.037 Base-Backbone interact. energy: -1.715 local terms energy: -158.871326 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -647.704453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.704453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.087126 (E_RNA) where: Base-Base interactions energy: -466.746 where: short stacking energy: -176.460 Base-Backbone interact. energy: 1.833 local terms energy: -183.173328 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -617.928944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.928944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.558929 (E_RNA) where: Base-Base interactions energy: -444.905 where: short stacking energy: -164.444 Base-Backbone interact. energy: -1.651 local terms energy: -172.002554 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -598.069014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.069014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.332121 (E_RNA) where: Base-Base interactions energy: -425.627 where: short stacking energy: -178.725 Base-Backbone interact. energy: -0.502 local terms energy: -172.203418 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -593.870847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.870847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.633639 (E_RNA) where: Base-Base interactions energy: -433.695 where: short stacking energy: -174.464 Base-Backbone interact. energy: -0.494 local terms energy: -160.444835 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -43.809 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -585.912793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.912793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.287634 (E_RNA) where: Base-Base interactions energy: -398.075 where: short stacking energy: -164.417 Base-Backbone interact. energy: -1.462 local terms energy: -186.751474 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.375 (S_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: -580.552538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.552538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.636681 (E_RNA) where: Base-Base interactions energy: -413.980 where: short stacking energy: -153.165 Base-Backbone interact. energy: 2.153 local terms energy: -169.809470 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 1.084 (S_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: 26 Temperature: 1.200000 Total energy: -543.153270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.153270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.615201 (E_RNA) where: Base-Base interactions energy: -384.946 where: short stacking energy: -154.649 Base-Backbone interact. energy: -0.506 local terms energy: -161.163600 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -531.911754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.911754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.680887 (E_RNA) where: Base-Base interactions energy: -384.384 where: short stacking energy: -154.815 Base-Backbone interact. energy: -0.736 local terms energy: -150.560442 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -522.939090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.939090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.430459 (E_RNA) where: Base-Base interactions energy: -384.984 where: short stacking energy: -156.411 Base-Backbone interact. energy: -1.144 local terms energy: -137.303171 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 0.491 (S_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: 26 Temperature: 1.350000 Total energy: -468.825969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.825969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.178003 (E_RNA) where: Base-Base interactions energy: -341.240 where: short stacking energy: -124.800 Base-Backbone interact. energy: 0.906 local terms energy: -130.843794 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -20.603 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -653.019517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.019517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.118911 (E_RNA) where: Base-Base interactions energy: -466.379 where: short stacking energy: -177.840 Base-Backbone interact. energy: -1.074 local terms energy: -186.665784 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -631.308860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.308860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.790000 (E_RNA) where: Base-Base interactions energy: -458.190 where: short stacking energy: -164.122 Base-Backbone interact. energy: 0.736 local terms energy: -174.335564 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -600.541127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.541127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.912358 (E_RNA) where: Base-Base interactions energy: -424.549 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.063 local terms energy: -176.300087 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -590.058577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.058577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.901627 (E_RNA) where: Base-Base interactions energy: -422.689 where: short stacking energy: -163.863 Base-Backbone interact. energy: -0.201 local terms energy: -168.010905 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -585.124288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.124288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.004888 (E_RNA) where: Base-Base interactions energy: -410.358 where: short stacking energy: -173.930 Base-Backbone interact. energy: -1.611 local terms energy: -174.035830 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.881 (S_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: -580.705490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.705490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.536874 (E_RNA) where: Base-Base interactions energy: -412.433 where: short stacking energy: -159.308 Base-Backbone interact. energy: -1.710 local terms energy: -168.393871 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 1.831 (S_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: 27 Temperature: 1.200000 Total energy: -525.396749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.396749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.417398 (E_RNA) where: Base-Base interactions energy: -385.713 where: short stacking energy: -148.575 Base-Backbone interact. energy: 1.060 local terms energy: -141.763943 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. 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: -516.195661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.195661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.309190 (E_RNA) where: Base-Base interactions energy: -356.463 where: short stacking energy: -145.497 Base-Backbone interact. energy: -0.452 local terms energy: -162.394049 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. 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: -503.814436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.814436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.711565 (E_RNA) where: Base-Base interactions energy: -358.231 where: short stacking energy: -145.017 Base-Backbone interact. energy: -0.123 local terms energy: -148.358044 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -25.686 Dist. restrs. and SS energy: 2.897 (S_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: 27 Temperature: 1.350000 Total energy: -476.606743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.606743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.127867 (E_RNA) where: Base-Base interactions energy: -334.586 where: short stacking energy: -129.697 Base-Backbone interact. energy: 2.295 local terms energy: -145.836719 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -32.788 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -641.606371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.606371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.337618 (E_RNA) where: Base-Base interactions energy: -464.077 where: short stacking energy: -179.675 Base-Backbone interact. energy: -2.449 local terms energy: -175.811385 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -630.844481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.844481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.340124 (E_RNA) where: Base-Base interactions energy: -457.030 where: short stacking energy: -165.642 Base-Backbone interact. energy: -1.927 local terms energy: -172.383453 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -608.183010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.183010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.632484 (E_RNA) where: Base-Base interactions energy: -421.868 where: short stacking energy: -166.608 Base-Backbone interact. energy: -1.038 local terms energy: -185.726534 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -580.689005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.689005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.351174 (E_RNA) where: Base-Base interactions energy: -415.970 where: short stacking energy: -155.437 Base-Backbone interact. energy: 1.468 local terms energy: -166.848458 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -569.575118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.575118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.902081 (E_RNA) where: Base-Base interactions energy: -401.827 where: short stacking energy: -158.818 Base-Backbone interact. energy: 1.590 local terms energy: -169.664217 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -36.090 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 0.327 (S_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: 28 Temperature: 1.150000 Total energy: -573.194824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.194824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.673405 (E_RNA) where: Base-Base interactions energy: -413.093 where: short stacking energy: -159.623 Base-Backbone interact. energy: -0.766 local terms energy: -159.814794 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 0.479 (S_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: 28 Temperature: 1.200000 Total energy: -518.990284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.990284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.139040 (E_RNA) where: Base-Base interactions energy: -368.262 where: short stacking energy: -140.628 Base-Backbone interact. energy: 0.715 local terms energy: -154.592700 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. 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: -485.067680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.067680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.576146 (E_RNA) where: Base-Base interactions energy: -346.168 where: short stacking energy: -137.303 Base-Backbone interact. energy: 0.439 local terms energy: -143.846471 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 4.508 (S_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: 28 Temperature: 1.300000 Total energy: -498.228076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.228076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.670713 (E_RNA) where: Base-Base interactions energy: -355.292 where: short stacking energy: -129.874 Base-Backbone interact. energy: 1.280 local terms energy: -146.658709 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 2.443 (S_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: -478.303218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.303218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.233012 (E_RNA) where: Base-Base interactions energy: -345.075 where: short stacking energy: -136.718 Base-Backbone interact. energy: 1.853 local terms energy: -136.010596 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -636.789313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.789313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.027186 (E_RNA) where: Base-Base interactions energy: -450.517 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.525 local terms energy: -185.985852 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -637.730803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.730803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.095012 (E_RNA) where: Base-Base interactions energy: -467.611 where: short stacking energy: -166.160 Base-Backbone interact. energy: -1.286 local terms energy: -169.198178 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -596.181039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.181039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.075614 (E_RNA) where: Base-Base interactions energy: -419.244 where: short stacking energy: -161.306 Base-Backbone interact. energy: -1.834 local terms energy: -176.997643 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -580.758528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.758528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.963737 (E_RNA) where: Base-Base interactions energy: -405.616 where: short stacking energy: -166.901 Base-Backbone interact. energy: -1.372 local terms energy: -174.975994 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 1.205 (S_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: 29 Temperature: 1.100000 Total energy: -575.706107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.706107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.321630 (E_RNA) where: Base-Base interactions energy: -418.903 where: short stacking energy: -159.168 Base-Backbone interact. energy: -1.992 local terms energy: -159.427189 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 4.616 (S_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: 29 Temperature: 1.150000 Total energy: -573.581131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.581131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.117386 (E_RNA) where: Base-Base interactions energy: -420.786 where: short stacking energy: -160.999 Base-Backbone interact. energy: 0.041 local terms energy: -153.371618 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 0.536 (S_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: 29 Temperature: 1.200000 Total energy: -533.222266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.222266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.118672 (E_RNA) where: Base-Base interactions energy: -376.064 where: short stacking energy: -137.525 Base-Backbone interact. energy: -0.726 local terms energy: -158.328905 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 1.896 (S_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: 29 Temperature: 1.250000 Total energy: -525.255285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.255285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.231613 (E_RNA) where: Base-Base interactions energy: -371.820 where: short stacking energy: -150.935 Base-Backbone interact. energy: -0.484 local terms energy: -153.927745 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -498.039469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.039469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.644189 (E_RNA) where: Base-Base interactions energy: -352.782 where: short stacking energy: -144.214 Base-Backbone interact. energy: -1.945 local terms energy: -146.916521 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: 3.605 (S_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: -484.852619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.852619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.812254 (E_RNA) where: Base-Base interactions energy: -352.626 where: short stacking energy: -135.315 Base-Backbone interact. energy: -2.172 local terms energy: -131.014612 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -26.876 Dist. restrs. and SS energy: 0.960 (S_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: 30 Temperature: 0.900000 Total energy: -648.092456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.092456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.752069 (E_RNA) where: Base-Base interactions energy: -474.543 where: short stacking energy: -171.391 Base-Backbone interact. energy: -2.895 local terms energy: -171.314157 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -635.079296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.079296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.691534 (E_RNA) where: Base-Base interactions energy: -469.699 where: short stacking energy: -175.890 Base-Backbone interact. energy: -0.327 local terms energy: -165.665995 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -592.831274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.831274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.259419 (E_RNA) where: Base-Base interactions energy: -409.449 where: short stacking energy: -161.688 Base-Backbone interact. energy: -1.664 local terms energy: -182.146525 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -43.226 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -562.972162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.972162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.869852 (E_RNA) where: Base-Base interactions energy: -400.527 where: short stacking energy: -151.517 Base-Backbone interact. energy: 0.594 local terms energy: -163.936811 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. 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: -576.308817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.308817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.504959 (E_RNA) where: Base-Base interactions energy: -413.210 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.766 local terms energy: -165.529329 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 3.196 (S_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: 30 Temperature: 1.150000 Total energy: -566.954196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.954196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.348867 (E_RNA) where: Base-Base interactions energy: -399.295 where: short stacking energy: -162.599 Base-Backbone interact. energy: 0.791 local terms energy: -174.844877 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 6.395 (S_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: 30 Temperature: 1.200000 Total energy: -538.867136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.867136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.968941 (E_RNA) where: Base-Base interactions energy: -393.431 where: short stacking energy: -158.159 Base-Backbone interact. energy: 4.566 local terms energy: -152.103524 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 2.102 (S_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: 30 Temperature: 1.250000 Total energy: -515.889968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.889968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.832459 (E_RNA) where: Base-Base interactions energy: -370.966 where: short stacking energy: -136.110 Base-Backbone interact. energy: -0.223 local terms energy: -147.642967 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -516.336152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.336152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.662253 (E_RNA) where: Base-Base interactions energy: -363.589 where: short stacking energy: -147.426 Base-Backbone interact. energy: 1.753 local terms energy: -155.826430 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 1.326 (S_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: 30 Temperature: 1.350000 Total energy: -515.578771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.578771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.229686 (E_RNA) where: Base-Base interactions energy: -374.731 where: short stacking energy: -146.943 Base-Backbone interact. energy: -1.219 local terms energy: -141.279587 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 1.651 (S_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: 31 Temperature: 0.900000 Total energy: -640.351325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.351325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.601586 (E_RNA) where: Base-Base interactions energy: -460.490 where: short stacking energy: -175.051 Base-Backbone interact. energy: -0.850 local terms energy: -185.261945 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 6.250 (S_DIST_RNA) chem. 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: -628.901253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.901253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.807356 (E_RNA) where: Base-Base interactions energy: -448.700 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.492 local terms energy: -180.615033 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -608.146724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.146724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.676027 (E_RNA) where: Base-Base interactions energy: -425.376 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.293 local terms energy: -183.007300 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -565.794542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.794542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.536151 (E_RNA) where: Base-Base interactions energy: -395.328 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.868 local terms energy: -170.339845 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. 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: -578.689283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.689283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.668703 (E_RNA) where: Base-Base interactions energy: -414.475 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.562 local terms energy: -165.632019 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 1.979 (S_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: 31 Temperature: 1.150000 Total energy: -549.078585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.078585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.908062 (E_RNA) where: Base-Base interactions energy: -394.932 where: short stacking energy: -146.483 Base-Backbone interact. energy: 0.075 local terms energy: -160.050820 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 5.829 (S_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: 31 Temperature: 1.200000 Total energy: -521.268085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.268085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.308686 (E_RNA) where: Base-Base interactions energy: -375.007 where: short stacking energy: -138.960 Base-Backbone interact. energy: -0.853 local terms energy: -146.448801 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -525.056058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.056058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.509813 (E_RNA) where: Base-Base interactions energy: -380.496 where: short stacking energy: -143.703 Base-Backbone interact. energy: 2.439 local terms energy: -150.452451 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 3.454 (S_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: 31 Temperature: 1.300000 Total energy: -502.303095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.303095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.939557 (E_RNA) where: Base-Base interactions energy: -355.755 where: short stacking energy: -130.661 Base-Backbone interact. energy: 1.222 local terms energy: -152.406313 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 4.636 (S_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: 31 Temperature: 1.350000 Total energy: -484.724689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.724689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.237441 (E_RNA) where: Base-Base interactions energy: -346.691 where: short stacking energy: -125.922 Base-Backbone interact. energy: -0.277 local terms energy: -138.269725 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 0.513 (S_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: 32 Temperature: 0.900000 Total energy: -655.164862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.164862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.586535 (E_RNA) where: Base-Base interactions energy: -478.092 where: short stacking energy: -176.816 Base-Backbone interact. energy: -1.095 local terms energy: -176.399213 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. 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: -634.520786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.520786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.019821 (E_RNA) where: Base-Base interactions energy: -458.361 where: short stacking energy: -172.086 Base-Backbone interact. energy: -2.634 local terms energy: -174.025114 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -621.345785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.345785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.148794 (E_RNA) where: Base-Base interactions energy: -442.891 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.061 local terms energy: -180.196267 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -594.699298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.699298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.272446 (E_RNA) where: Base-Base interactions energy: -424.538 where: short stacking energy: -167.378 Base-Backbone interact. energy: -1.685 local terms energy: -169.049291 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -554.274448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.274448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.309144 (E_RNA) where: Base-Base interactions energy: -395.559 where: short stacking energy: -161.061 Base-Backbone interact. energy: 0.567 local terms energy: -160.317594 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 1.035 (S_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: -564.840907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.840907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.277614 (E_RNA) where: Base-Base interactions energy: -406.174 where: short stacking energy: -155.146 Base-Backbone interact. energy: -1.137 local terms energy: -158.967004 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -533.133282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.133282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.265499 (E_RNA) where: Base-Base interactions energy: -372.702 where: short stacking energy: -150.823 Base-Backbone interact. energy: -0.515 local terms energy: -164.048835 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -494.862054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.862054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.177391 (E_RNA) where: Base-Base interactions energy: -354.115 where: short stacking energy: -134.374 Base-Backbone interact. energy: -0.247 local terms energy: -141.815127 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -496.508331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.508331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.807977 (E_RNA) where: Base-Base interactions energy: -349.908 where: short stacking energy: -141.363 Base-Backbone interact. energy: 0.384 local terms energy: -149.284238 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 2.300 (S_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: 32 Temperature: 1.350000 Total energy: -499.684489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.684489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.449427 (E_RNA) where: Base-Base interactions energy: -383.280 where: short stacking energy: -143.201 Base-Backbone interact. energy: 1.875 local terms energy: -119.043884 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 0.765 (S_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: 33 Temperature: 0.900000 Total energy: -641.229546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.229546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.719690 (E_RNA) where: Base-Base interactions energy: -458.683 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.940 local terms energy: -182.096933 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -625.763220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.763220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.592967 (E_RNA) where: Base-Base interactions energy: -456.609 where: short stacking energy: -181.640 Base-Backbone interact. energy: 1.930 local terms energy: -174.913621 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -616.368527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.368527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.119855 (E_RNA) where: Base-Base interactions energy: -452.010 where: short stacking energy: -169.084 Base-Backbone interact. energy: -1.508 local terms energy: -163.601853 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -560.385151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.385151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.043483 (E_RNA) where: Base-Base interactions energy: -400.071 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.760 local terms energy: -160.211796 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 0.658 (S_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: 33 Temperature: 1.100000 Total energy: -590.733766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.733766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.852946 (E_RNA) where: Base-Base interactions energy: -413.456 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.756 local terms energy: -177.640654 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -562.405859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.405859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.067185 (E_RNA) where: Base-Base interactions energy: -401.864 where: short stacking energy: -148.141 Base-Backbone interact. energy: -1.002 local terms energy: -160.201523 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -29.931 Dist. restrs. and SS energy: 0.661 (S_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: 33 Temperature: 1.200000 Total energy: -559.523950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.523950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.456799 (E_RNA) where: Base-Base interactions energy: -407.829 where: short stacking energy: -154.326 Base-Backbone interact. energy: -0.090 local terms energy: -152.537468 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -508.486355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.486355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.902707 (E_RNA) where: Base-Base interactions energy: -365.826 where: short stacking energy: -144.144 Base-Backbone interact. energy: 0.252 local terms energy: -145.328687 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -486.050098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.050098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.503052 (E_RNA) where: Base-Base interactions energy: -345.219 where: short stacking energy: -127.512 Base-Backbone interact. energy: -0.350 local terms energy: -142.934798 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 2.453 (S_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: 33 Temperature: 1.350000 Total energy: -485.906553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.906553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.443543 (E_RNA) where: Base-Base interactions energy: -344.284 where: short stacking energy: -119.774 Base-Backbone interact. energy: -1.068 local terms energy: -147.091671 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -29.323 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -620.264407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.264407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.248180 (E_RNA) where: Base-Base interactions energy: -426.448 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.587 local terms energy: -194.213165 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -639.028723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.028723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.564504 (E_RNA) where: Base-Base interactions energy: -458.075 where: short stacking energy: -168.906 Base-Backbone interact. energy: -0.983 local terms energy: -181.506190 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 1.536 (S_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: 34 Temperature: 1.000000 Total energy: -623.464223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.464223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.870025 (E_RNA) where: Base-Base interactions energy: -458.159 where: short stacking energy: -172.368 Base-Backbone interact. energy: -1.398 local terms energy: -164.313467 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -569.249195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.249195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.725032 (E_RNA) where: Base-Base interactions energy: -420.368 where: short stacking energy: -170.997 Base-Backbone interact. energy: 2.169 local terms energy: -156.526564 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 5.476 (S_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: 34 Temperature: 1.100000 Total energy: -566.432601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.432601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.946875 (E_RNA) where: Base-Base interactions energy: -412.177 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.092 local terms energy: -157.677809 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 3.514 (S_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: -538.916459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.916459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.511016 (E_RNA) where: Base-Base interactions energy: -391.209 where: short stacking energy: -156.741 Base-Backbone interact. energy: -0.771 local terms energy: -149.530351 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 2.595 (S_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: 34 Temperature: 1.200000 Total energy: -542.470071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.470071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.539336 (E_RNA) where: Base-Base interactions energy: -394.016 where: short stacking energy: -144.878 Base-Backbone interact. energy: 0.364 local terms energy: -156.887497 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 8.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -508.124834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.124834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.993560 (E_RNA) where: Base-Base interactions energy: -345.187 where: short stacking energy: -131.167 Base-Backbone interact. energy: -0.315 local terms energy: -165.491244 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 2.869 (S_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: 34 Temperature: 1.300000 Total energy: -531.073580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.073580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.358258 (E_RNA) where: Base-Base interactions energy: -394.803 where: short stacking energy: -159.552 Base-Backbone interact. energy: 0.266 local terms energy: -137.821835 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -474.149265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.149265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.570951 (E_RNA) where: Base-Base interactions energy: -344.328 where: short stacking energy: -131.525 Base-Backbone interact. energy: 1.144 local terms energy: -132.387007 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -638.651061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.651061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.224595 (E_RNA) where: Base-Base interactions energy: -446.531 where: short stacking energy: -183.488 Base-Backbone interact. energy: 0.455 local terms energy: -193.149530 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -619.955499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.955499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.047231 (E_RNA) where: Base-Base interactions energy: -433.178 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.866 local terms energy: -187.002718 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 1.092 (S_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: 35 Temperature: 1.000000 Total energy: -629.144847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.144847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.878322 (E_RNA) where: Base-Base interactions energy: -441.531 where: short stacking energy: -158.756 Base-Backbone interact. energy: -1.174 local terms energy: -187.173082 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -585.279862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.279862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.718189 (E_RNA) where: Base-Base interactions energy: -406.528 where: short stacking energy: -160.171 Base-Backbone interact. energy: 1.458 local terms energy: -184.648002 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -553.710403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.710403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.554651 (E_RNA) where: Base-Base interactions energy: -384.592 where: short stacking energy: -158.928 Base-Backbone interact. energy: 0.257 local terms energy: -171.219982 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 1.844 (S_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: 35 Temperature: 1.150000 Total energy: -581.411637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.411637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.533389 (E_RNA) where: Base-Base interactions energy: -415.899 where: short stacking energy: -154.504 Base-Backbone interact. energy: -1.277 local terms energy: -165.356729 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 1.122 (S_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: -515.470882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.470882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.614855 (E_RNA) where: Base-Base interactions energy: -384.140 where: short stacking energy: -140.516 Base-Backbone interact. energy: 2.751 local terms energy: -142.226421 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 8.144 (S_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: 35 Temperature: 1.250000 Total energy: -531.275439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.275439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.964421 (E_RNA) where: Base-Base interactions energy: -381.023 where: short stacking energy: -146.206 Base-Backbone interact. energy: -0.358 local terms energy: -154.582887 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -522.293388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.293388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.011364 (E_RNA) where: Base-Base interactions energy: -379.222 where: short stacking energy: -139.357 Base-Backbone interact. energy: -1.316 local terms energy: -142.472716 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -30.838 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -488.204914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.204914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.301792 (E_RNA) where: Base-Base interactions energy: -355.055 where: short stacking energy: -146.136 Base-Backbone interact. energy: -0.401 local terms energy: -135.845423 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. 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: -627.050851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.050851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.575837 (E_RNA) where: Base-Base interactions energy: -458.195 where: short stacking energy: -175.183 Base-Backbone interact. energy: 0.190 local terms energy: -170.571423 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -618.949687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.949687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.538236 (E_RNA) where: Base-Base interactions energy: -433.347 where: short stacking energy: -178.768 Base-Backbone interact. energy: -2.546 local terms energy: -183.644974 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.589 (S_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: 36 Temperature: 1.000000 Total energy: -620.296754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.296754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.134563 (E_RNA) where: Base-Base interactions energy: -445.865 where: short stacking energy: -157.647 Base-Backbone interact. energy: 0.535 local terms energy: -175.804805 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -577.417315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.417315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.533411 (E_RNA) where: Base-Base interactions energy: -407.844 where: short stacking energy: -151.576 Base-Backbone interact. energy: -1.644 local terms energy: -170.045262 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -589.241484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.241484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.159098 (E_RNA) where: Base-Base interactions energy: -428.180 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.846 local terms energy: -161.132957 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.918 (S_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: 36 Temperature: 1.150000 Total energy: -551.991232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.991232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.744096 (E_RNA) where: Base-Base interactions energy: -391.750 where: short stacking energy: -147.587 Base-Backbone interact. energy: -1.133 local terms energy: -159.860991 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -577.594950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.594950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.707131 (E_RNA) where: Base-Base interactions energy: -416.869 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.701 local terms energy: -161.136712 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. 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: -520.063209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.063209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.620725 (E_RNA) where: Base-Base interactions energy: -372.671 where: short stacking energy: -154.975 Base-Backbone interact. energy: -0.614 local terms energy: -149.335372 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -526.901220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.901220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.348060 (E_RNA) where: Base-Base interactions energy: -382.638 where: short stacking energy: -135.574 Base-Backbone interact. energy: 5.229 local terms energy: -150.939275 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -469.353141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.353141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.489664 (E_RNA) where: Base-Base interactions energy: -340.952 where: short stacking energy: -125.076 Base-Backbone interact. energy: -0.548 local terms energy: -128.989922 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. 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: -622.196477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.196477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.355500 (E_RNA) where: Base-Base interactions energy: -453.508 where: short stacking energy: -170.630 Base-Backbone interact. energy: 2.247 local terms energy: -174.094608 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -602.407857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.407857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.600318 (E_RNA) where: Base-Base interactions energy: -428.148 where: short stacking energy: -177.653 Base-Backbone interact. energy: -0.471 local terms energy: -174.981726 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 1.192 (S_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: 37 Temperature: 1.000000 Total energy: -622.331901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.331901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.192909 (E_RNA) where: Base-Base interactions energy: -436.558 where: short stacking energy: -171.319 Base-Backbone interact. energy: -1.500 local terms energy: -185.135090 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.861 (S_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: 37 Temperature: 1.050000 Total energy: -581.504806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.504806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.456945 (E_RNA) where: Base-Base interactions energy: -412.466 where: short stacking energy: -157.413 Base-Backbone interact. energy: -1.669 local terms energy: -168.322560 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.952 (S_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: 37 Temperature: 1.100000 Total energy: -556.905091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.905091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.635247 (E_RNA) where: Base-Base interactions energy: -396.632 where: short stacking energy: -151.017 Base-Backbone interact. energy: -1.715 local terms energy: -160.288924 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -571.906158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.906158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.317714 (E_RNA) where: Base-Base interactions energy: -404.503 where: short stacking energy: -143.566 Base-Backbone interact. energy: -0.540 local terms energy: -168.275147 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -530.330454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.330454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.910443 (E_RNA) where: Base-Base interactions energy: -379.553 where: short stacking energy: -146.381 Base-Backbone interact. energy: -0.370 local terms energy: -150.988156 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -537.278314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.278314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.394639 (E_RNA) where: Base-Base interactions energy: -393.116 where: short stacking energy: -143.848 Base-Backbone interact. energy: 3.045 local terms energy: -148.323798 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. 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: -475.586442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.586442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.773982 (E_RNA) where: Base-Base interactions energy: -338.181 where: short stacking energy: -137.018 Base-Backbone interact. energy: 0.629 local terms energy: -145.222387 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 7.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -452.267939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.267939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.097454 (E_RNA) where: Base-Base interactions energy: -321.740 where: short stacking energy: -120.954 Base-Backbone interact. energy: 0.054 local terms energy: -133.411287 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -626.461397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.461397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.939669 (E_RNA) where: Base-Base interactions energy: -455.597 where: short stacking energy: -167.228 Base-Backbone interact. energy: 2.191 local terms energy: -173.532962 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -600.793054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.793054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.377568 (E_RNA) where: Base-Base interactions energy: -424.363 where: short stacking energy: -177.246 Base-Backbone interact. energy: -0.725 local terms energy: -178.289397 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -610.063569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.063569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.570992 (E_RNA) where: Base-Base interactions energy: -441.426 where: short stacking energy: -182.284 Base-Backbone interact. energy: 1.949 local terms energy: -171.094278 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -626.683410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.683410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.783857 (E_RNA) where: Base-Base interactions energy: -458.707 where: short stacking energy: -170.563 Base-Backbone interact. energy: -1.392 local terms energy: -167.685053 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 1.100 (S_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: 38 Temperature: 1.100000 Total energy: -582.969874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.969874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.992443 (E_RNA) where: Base-Base interactions energy: -426.146 where: short stacking energy: -155.617 Base-Backbone interact. energy: -0.297 local terms energy: -157.549531 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 1.023 (S_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: 38 Temperature: 1.150000 Total energy: -555.543622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.543622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.275368 (E_RNA) where: Base-Base interactions energy: -395.526 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.882 local terms energy: -160.867561 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 1.732 (S_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: 38 Temperature: 1.200000 Total energy: -526.240986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.240986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.193919 (E_RNA) where: Base-Base interactions energy: -375.536 where: short stacking energy: -141.105 Base-Backbone interact. energy: -0.433 local terms energy: -151.224704 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -30.942 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -531.819778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.819778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.467851 (E_RNA) where: Base-Base interactions energy: -377.409 where: short stacking energy: -141.955 Base-Backbone interact. energy: -0.433 local terms energy: -157.626442 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -462.632782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.632782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.843076 (E_RNA) where: Base-Base interactions energy: -307.567 where: short stacking energy: -113.382 Base-Backbone interact. energy: 0.628 local terms energy: -158.903344 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -490.040301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.040301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.920646 (E_RNA) where: Base-Base interactions energy: -364.948 where: short stacking energy: -124.826 Base-Backbone interact. energy: 1.241 local terms energy: -130.214001 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -27.986 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -640.364507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.364507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.506379 (E_RNA) where: Base-Base interactions energy: -468.845 where: short stacking energy: -176.309 Base-Backbone interact. energy: 0.874 local terms energy: -172.535747 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 0.142 (S_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: 39 Temperature: 0.950000 Total energy: -629.402232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.402232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.812967 (E_RNA) where: Base-Base interactions energy: -454.714 where: short stacking energy: -170.170 Base-Backbone interact. energy: 0.231 local terms energy: -175.330251 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -595.640868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.640868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.299624 (E_RNA) where: Base-Base interactions energy: -433.742 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.863 local terms energy: -163.694723 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -613.660780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.660780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.464186 (E_RNA) where: Base-Base interactions energy: -435.037 where: short stacking energy: -162.874 Base-Backbone interact. energy: -1.452 local terms energy: -177.974824 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.803 (S_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: 39 Temperature: 1.100000 Total energy: -584.410203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.410203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.892653 (E_RNA) where: Base-Base interactions energy: -413.172 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.917 local terms energy: -172.803866 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 2.482 (S_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: -561.477453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.477453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.124204 (E_RNA) where: Base-Base interactions energy: -407.590 where: short stacking energy: -160.740 Base-Backbone interact. energy: -2.979 local terms energy: -154.555534 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 3.647 (S_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: 39 Temperature: 1.200000 Total energy: -511.237332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.237332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.230452 (E_RNA) where: Base-Base interactions energy: -360.903 where: short stacking energy: -146.109 Base-Backbone interact. energy: -0.579 local terms energy: -152.749071 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -530.570379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.570379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.886059 (E_RNA) where: Base-Base interactions energy: -394.879 where: short stacking energy: -149.060 Base-Backbone interact. energy: -0.007 local terms energy: -137.000482 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -510.679171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.679171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.617439 (E_RNA) where: Base-Base interactions energy: -369.033 where: short stacking energy: -143.987 Base-Backbone interact. energy: -2.172 local terms energy: -146.411997 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 6.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -467.387968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.387968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.442548 (E_RNA) where: Base-Base interactions energy: -352.704 where: short stacking energy: -138.227 Base-Backbone interact. energy: -0.562 local terms energy: -117.176072 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. 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: -655.992220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.992220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.366374 (E_RNA) where: Base-Base interactions energy: -469.190 where: short stacking energy: -170.591 Base-Backbone interact. energy: -2.188 local terms energy: -184.987965 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.374 (S_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: 40 Temperature: 0.950000 Total energy: -633.006133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.006133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.308156 (E_RNA) where: Base-Base interactions energy: -455.166 where: short stacking energy: -176.804 Base-Backbone interact. energy: -0.460 local terms energy: -177.682561 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 0.302 (S_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: 40 Temperature: 1.000000 Total energy: -623.549657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.549657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.146788 (E_RNA) where: Base-Base interactions energy: -448.956 where: short stacking energy: -163.593 Base-Backbone interact. energy: -2.172 local terms energy: -173.019703 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -582.461264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.461264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.510017 (E_RNA) where: Base-Base interactions energy: -404.583 where: short stacking energy: -164.454 Base-Backbone interact. energy: -1.103 local terms energy: -177.824601 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: 1.049 (S_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: 40 Temperature: 1.100000 Total energy: -572.135478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.135478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.159867 (E_RNA) where: Base-Base interactions energy: -420.693 where: short stacking energy: -160.055 Base-Backbone interact. energy: -1.281 local terms energy: -155.186562 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 5.024 (S_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: 40 Temperature: 1.150000 Total energy: -581.589072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.589072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.448792 (E_RNA) where: Base-Base interactions energy: -402.468 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.482 local terms energy: -182.499191 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -537.989351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.989351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.200789 (E_RNA) where: Base-Base interactions energy: -383.492 where: short stacking energy: -158.772 Base-Backbone interact. energy: 1.766 local terms energy: -158.474504 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -499.994049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.994049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.256175 (E_RNA) where: Base-Base interactions energy: -370.321 where: short stacking energy: -134.042 Base-Backbone interact. energy: -0.307 local terms energy: -130.627952 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -534.444148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.444148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.083546 (E_RNA) where: Base-Base interactions energy: -391.919 where: short stacking energy: -144.989 Base-Backbone interact. energy: -0.543 local terms energy: -143.621805 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 1.639 (S_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: -482.084700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.084700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.956241 (E_RNA) where: Base-Base interactions energy: -365.305 where: short stacking energy: -134.158 Base-Backbone interact. energy: -0.488 local terms energy: -124.163834 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 7.872 (S_DIST_RNA) chem. 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: -650.597887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.597887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.067563 (E_RNA) where: Base-Base interactions energy: -478.673 where: short stacking energy: -180.729 Base-Backbone interact. energy: -0.673 local terms energy: -171.721610 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -635.039020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.039020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.227824 (E_RNA) where: Base-Base interactions energy: -457.859 where: short stacking energy: -175.213 Base-Backbone interact. energy: 0.322 local terms energy: -177.690832 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 0.189 (S_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: 41 Temperature: 1.000000 Total energy: -599.623125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.623125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.944379 (E_RNA) where: Base-Base interactions energy: -426.652 where: short stacking energy: -158.073 Base-Backbone interact. energy: -1.420 local terms energy: -172.872498 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -590.965814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.965814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.568511 (E_RNA) where: Base-Base interactions energy: -419.400 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.125 local terms energy: -173.043921 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 1.603 (S_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: 41 Temperature: 1.100000 Total energy: -576.355119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.355119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.745851 (E_RNA) where: Base-Base interactions energy: -399.381 where: short stacking energy: -145.259 Base-Backbone interact. energy: 0.865 local terms energy: -178.229501 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 0.391 (S_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: 41 Temperature: 1.150000 Total energy: -543.100870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.100870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.386251 (E_RNA) where: Base-Base interactions energy: -389.267 where: short stacking energy: -144.890 Base-Backbone interact. energy: -0.407 local terms energy: -154.711850 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -29.668 Dist. restrs. and SS energy: 1.285 (S_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: 41 Temperature: 1.200000 Total energy: -542.608093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.608093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.672396 (E_RNA) where: Base-Base interactions energy: -394.296 where: short stacking energy: -152.717 Base-Backbone interact. energy: -0.212 local terms energy: -154.164363 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -541.596195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.596195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.854708 (E_RNA) where: Base-Base interactions energy: -382.972 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.988 local terms energy: -158.894729 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -494.756425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.756425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.191650 (E_RNA) where: Base-Base interactions energy: -352.578 where: short stacking energy: -139.879 Base-Backbone interact. energy: -1.023 local terms energy: -144.590818 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -28.560 Dist. restrs. and SS energy: 3.435 (S_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: -489.878005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.878005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.575848 (E_RNA) where: Base-Base interactions energy: -364.326 where: short stacking energy: -144.644 Base-Backbone interact. energy: -2.013 local terms energy: -127.236778 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -31.543 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -643.903955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.903955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.434880 (E_RNA) where: Base-Base interactions energy: -463.473 where: short stacking energy: -164.631 Base-Backbone interact. energy: 2.565 local terms energy: -183.526900 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -642.545311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.545311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.319280 (E_RNA) where: Base-Base interactions energy: -461.553 where: short stacking energy: -177.170 Base-Backbone interact. energy: -1.655 local terms energy: -180.111611 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -602.010004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.010004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.231909 (E_RNA) where: Base-Base interactions energy: -431.491 where: short stacking energy: -169.546 Base-Backbone interact. energy: -1.959 local terms energy: -168.782742 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -590.163204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.163204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.674225 (E_RNA) where: Base-Base interactions energy: -434.932 where: short stacking energy: -155.657 Base-Backbone interact. energy: 0.957 local terms energy: -161.699874 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 5.511 (S_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: 42 Temperature: 1.100000 Total energy: -577.339833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.339833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.000014 (E_RNA) where: Base-Base interactions energy: -406.104 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.406 local terms energy: -171.490186 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -44.355 Dist. restrs. and SS energy: 0.660 (S_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: 42 Temperature: 1.150000 Total energy: -539.376018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.376018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.826766 (E_RNA) where: Base-Base interactions energy: -382.593 where: short stacking energy: -151.645 Base-Backbone interact. energy: 3.067 local terms energy: -167.300450 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -551.320671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.320671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.933454 (E_RNA) where: Base-Base interactions energy: -402.221 where: short stacking energy: -156.583 Base-Backbone interact. energy: -1.057 local terms energy: -148.655796 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -509.440596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.440596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.922568 (E_RNA) where: Base-Base interactions energy: -362.766 where: short stacking energy: -133.520 Base-Backbone interact. energy: -1.807 local terms energy: -148.349647 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. 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: -520.896053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.896053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.714128 (E_RNA) where: Base-Base interactions energy: -372.640 where: short stacking energy: -143.093 Base-Backbone interact. energy: -0.025 local terms energy: -151.049174 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -490.963699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.963699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.089206 (E_RNA) where: Base-Base interactions energy: -337.832 where: short stacking energy: -124.820 Base-Backbone interact. energy: -0.808 local terms energy: -155.449941 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -634.675702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.675702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.180614 (E_RNA) where: Base-Base interactions energy: -450.363 where: short stacking energy: -168.113 Base-Backbone interact. energy: 0.819 local terms energy: -185.636673 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -620.909981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.909981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.451038 (E_RNA) where: Base-Base interactions energy: -449.040 where: short stacking energy: -167.915 Base-Backbone interact. energy: 0.204 local terms energy: -173.615023 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -633.263665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.263665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.466437 (E_RNA) where: Base-Base interactions energy: -456.208 where: short stacking energy: -170.821 Base-Backbone interact. energy: 2.541 local terms energy: -180.799777 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -600.560000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.560000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.882983 (E_RNA) where: Base-Base interactions energy: -438.962 where: short stacking energy: -153.134 Base-Backbone interact. energy: -1.447 local terms energy: -160.473094 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -32.759 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -570.805970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.805970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.787403 (E_RNA) where: Base-Base interactions energy: -412.665 where: short stacking energy: -164.012 Base-Backbone interact. energy: -1.218 local terms energy: -158.904566 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -563.027881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.027881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.946401 (E_RNA) where: Base-Base interactions energy: -387.735 where: short stacking energy: -152.095 Base-Backbone interact. energy: -1.482 local terms energy: -174.728925 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 0.919 (S_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: 43 Temperature: 1.200000 Total energy: -532.670137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.670137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.920356 (E_RNA) where: Base-Base interactions energy: -371.015 where: short stacking energy: -142.172 Base-Backbone interact. energy: -0.365 local terms energy: -162.539941 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 1.250 (S_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: 43 Temperature: 1.250000 Total energy: -515.961827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.961827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.430302 (E_RNA) where: Base-Base interactions energy: -373.728 where: short stacking energy: -140.868 Base-Backbone interact. energy: -0.223 local terms energy: -147.479294 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -515.478705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.478705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.545992 (E_RNA) where: Base-Base interactions energy: -351.345 where: short stacking energy: -139.181 Base-Backbone interact. energy: -1.849 local terms energy: -165.351952 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -501.107626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.107626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.174883 (E_RNA) where: Base-Base interactions energy: -353.339 where: short stacking energy: -141.307 Base-Backbone interact. energy: -0.702 local terms energy: -148.133735 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -640.485842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.485842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.862642 (E_RNA) where: Base-Base interactions energy: -455.695 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.545 local terms energy: -184.621931 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -613.916162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.916162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.362902 (E_RNA) where: Base-Base interactions energy: -441.236 where: short stacking energy: -168.567 Base-Backbone interact. energy: -1.078 local terms energy: -172.048769 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -606.702519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.702519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.402217 (E_RNA) where: Base-Base interactions energy: -453.161 where: short stacking energy: -166.944 Base-Backbone interact. energy: -1.321 local terms energy: -153.920414 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -622.210556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.210556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.820125 (E_RNA) where: Base-Base interactions energy: -458.057 where: short stacking energy: -179.321 Base-Backbone interact. energy: -0.220 local terms energy: -164.543188 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: 0.610 (S_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: -583.156152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.156152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.751230 (E_RNA) where: Base-Base interactions energy: -418.836 where: short stacking energy: -159.681 Base-Backbone interact. energy: -1.012 local terms energy: -163.903644 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -576.213465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.213465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.716848 (E_RNA) where: Base-Base interactions energy: -414.736 where: short stacking energy: -158.942 Base-Backbone interact. energy: 5.727 local terms energy: -168.708669 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 1.503 (S_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: 44 Temperature: 1.200000 Total energy: -533.284378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.284378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.303005 (E_RNA) where: Base-Base interactions energy: -374.036 where: short stacking energy: -151.671 Base-Backbone interact. energy: 2.239 local terms energy: -163.506726 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 2.019 (S_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: 44 Temperature: 1.250000 Total energy: -502.725897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.725897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.146807 (E_RNA) where: Base-Base interactions energy: -372.820 where: short stacking energy: -144.078 Base-Backbone interact. energy: 0.246 local terms energy: -139.572733 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 9.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -522.872820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.872820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.525706 (E_RNA) where: Base-Base interactions energy: -368.396 where: short stacking energy: -138.624 Base-Backbone interact. energy: -0.687 local terms energy: -158.443427 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 4.653 (S_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: 44 Temperature: 1.350000 Total energy: -485.461974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.461974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.687228 (E_RNA) where: Base-Base interactions energy: -336.971 where: short stacking energy: -127.875 Base-Backbone interact. energy: -1.305 local terms energy: -152.411039 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: 5.225 (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_C_in_core-c2bc5581_01 ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -653.083933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.083933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.410257 (E_RNA) where: Base-Base interactions energy: -474.285 where: short stacking energy: -175.338 Base-Backbone interact. energy: -1.322 local terms energy: -177.802568 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -636.918902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.918902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.219776 (E_RNA) where: Base-Base interactions energy: -456.689 where: short stacking energy: -163.366 Base-Backbone interact. energy: -2.202 local terms energy: -178.329048 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -594.794002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.794002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.988303 (E_RNA) where: Base-Base interactions energy: -413.961 where: short stacking energy: -155.262 Base-Backbone interact. energy: -2.110 local terms energy: -178.917084 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 0.194 (S_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: 45 Temperature: 1.050000 Total energy: -630.629596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.629596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.530623 (E_RNA) where: Base-Base interactions energy: -464.960 where: short stacking energy: -182.288 Base-Backbone interact. energy: 0.866 local terms energy: -167.436725 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 0.901 (S_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: 45 Temperature: 1.100000 Total energy: -576.388261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.388261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.854919 (E_RNA) where: Base-Base interactions energy: -413.521 where: short stacking energy: -153.673 Base-Backbone interact. energy: -1.047 local terms energy: -162.286669 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 0.467 (S_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: 45 Temperature: 1.150000 Total energy: -540.542612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.542612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.430764 (E_RNA) where: Base-Base interactions energy: -391.224 where: short stacking energy: -151.567 Base-Backbone interact. energy: -0.478 local terms energy: -156.729379 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 7.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -549.534298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.534298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.974039 (E_RNA) where: Base-Base interactions energy: -416.529 where: short stacking energy: -160.434 Base-Backbone interact. energy: 1.036 local terms energy: -135.481409 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -32.322 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -518.200798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.200798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.927622 (E_RNA) where: Base-Base interactions energy: -393.942 where: short stacking energy: -140.260 Base-Backbone interact. energy: -0.626 local terms energy: -126.359393 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 2.727 (S_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: 45 Temperature: 1.300000 Total energy: -486.224460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.224460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.809757 (E_RNA) where: Base-Base interactions energy: -330.796 where: short stacking energy: -126.752 Base-Backbone interact. energy: -1.346 local terms energy: -158.668096 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -29.702 Dist. restrs. and SS energy: 4.585 (S_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: 45 Temperature: 1.350000 Total energy: -534.453494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.453494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.663502 (E_RNA) where: Base-Base interactions energy: -380.592 where: short stacking energy: -139.787 Base-Backbone interact. energy: 0.065 local terms energy: -155.136040 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. 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: -637.815858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.815858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.671203 (E_RNA) where: Base-Base interactions energy: -462.810 where: short stacking energy: -170.476 Base-Backbone interact. energy: 2.153 local terms energy: -178.013670 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -639.915230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.915230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.701001 (E_RNA) where: Base-Base interactions energy: -463.614 where: short stacking energy: -170.670 Base-Backbone interact. energy: -2.027 local terms energy: -175.059770 where: bonds (distance) C4'-P energy: -38.062 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 0.786 (S_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: 46 Temperature: 1.000000 Total energy: -622.676278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.676278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.911460 (E_RNA) where: Base-Base interactions energy: -439.041 where: short stacking energy: -170.599 Base-Backbone interact. energy: -1.206 local terms energy: -182.663764 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -589.433843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.433843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.867206 (E_RNA) where: Base-Base interactions energy: -424.517 where: short stacking energy: -161.831 Base-Backbone interact. energy: -1.572 local terms energy: -163.778212 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 0.433 (S_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: 46 Temperature: 1.100000 Total energy: -593.237637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.237637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.505104 (E_RNA) where: Base-Base interactions energy: -429.573 where: short stacking energy: -150.315 Base-Backbone interact. energy: 0.163 local terms energy: -164.095899 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.267 (S_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: 46 Temperature: 1.150000 Total energy: -535.953185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.953185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.188929 (E_RNA) where: Base-Base interactions energy: -406.911 where: short stacking energy: -138.092 Base-Backbone interact. energy: -0.575 local terms energy: -128.703460 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -544.269945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.269945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.340956 (E_RNA) where: Base-Base interactions energy: -379.000 where: short stacking energy: -142.732 Base-Backbone interact. energy: -2.350 local terms energy: -164.991602 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -503.709351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.709351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.686401 (E_RNA) where: Base-Base interactions energy: -359.652 where: short stacking energy: -145.771 Base-Backbone interact. energy: -1.186 local terms energy: -144.848404 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -533.507843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.507843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.023582 (E_RNA) where: Base-Base interactions energy: -376.031 where: short stacking energy: -144.011 Base-Backbone interact. energy: 1.924 local terms energy: -162.916359 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -494.512809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.512809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.068416 (E_RNA) where: Base-Base interactions energy: -350.040 where: short stacking energy: -136.914 Base-Backbone interact. energy: -0.527 local terms energy: -146.501375 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. 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: -648.550972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.550972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.829536 (E_RNA) where: Base-Base interactions energy: -464.220 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.783 local terms energy: -183.826662 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -634.218553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.218553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.563072 (E_RNA) where: Base-Base interactions energy: -463.020 where: short stacking energy: -166.723 Base-Backbone interact. energy: -2.139 local terms energy: -169.404295 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 0.345 (S_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: 47 Temperature: 1.000000 Total energy: -618.960844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.960844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.444969 (E_RNA) where: Base-Base interactions energy: -442.480 where: short stacking energy: -164.636 Base-Backbone interact. energy: -1.988 local terms energy: -174.976688 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -593.832250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.832250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.225438 (E_RNA) where: Base-Base interactions energy: -419.497 where: short stacking energy: -153.411 Base-Backbone interact. energy: -1.571 local terms energy: -173.157302 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -573.805308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.805308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.638119 (E_RNA) where: Base-Base interactions energy: -405.002 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.663 local terms energy: -171.973234 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -572.878758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.878758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.523956 (E_RNA) where: Base-Base interactions energy: -406.537 where: short stacking energy: -155.807 Base-Backbone interact. energy: -1.660 local terms energy: -165.326678 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 0.645 (S_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: 47 Temperature: 1.200000 Total energy: -531.860431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.860431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.845851 (E_RNA) where: Base-Base interactions energy: -377.387 where: short stacking energy: -150.793 Base-Backbone interact. energy: -1.549 local terms energy: -157.909649 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -521.833914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.833914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.870346 (E_RNA) where: Base-Base interactions energy: -368.521 where: short stacking energy: -146.320 Base-Backbone interact. energy: -0.133 local terms energy: -158.216838 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -515.041272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.041272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.643852 (E_RNA) where: Base-Base interactions energy: -373.013 where: short stacking energy: -147.123 Base-Backbone interact. energy: -0.748 local terms energy: -150.882770 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 9.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -496.875165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.875165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.464398 (E_RNA) where: Base-Base interactions energy: -348.877 where: short stacking energy: -137.389 Base-Backbone interact. energy: -1.067 local terms energy: -149.520237 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -650.182121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.182121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.047879 (E_RNA) where: Base-Base interactions energy: -466.548 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.676 local terms energy: -183.824370 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -622.885484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.885484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.904360 (E_RNA) where: Base-Base interactions energy: -450.274 where: short stacking energy: -166.622 Base-Backbone interact. energy: -2.285 local terms energy: -171.345961 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 1.019 (S_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: 48 Temperature: 1.000000 Total energy: -619.231248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.231248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.984212 (E_RNA) where: Base-Base interactions energy: -448.321 where: short stacking energy: -171.139 Base-Backbone interact. energy: -1.663 local terms energy: -171.000367 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 1.753 (S_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: -579.796281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.796281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.475148 (E_RNA) where: Base-Base interactions energy: -398.237 where: short stacking energy: -152.676 Base-Backbone interact. energy: -2.358 local terms energy: -179.879926 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 0.679 (S_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: 48 Temperature: 1.100000 Total energy: -592.818657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.818657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.023409 (E_RNA) where: Base-Base interactions energy: -431.183 where: short stacking energy: -166.275 Base-Backbone interact. energy: 0.119 local terms energy: -161.959384 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.205 (S_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: 48 Temperature: 1.150000 Total energy: -548.759152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.759152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.076337 (E_RNA) where: Base-Base interactions energy: -390.772 where: short stacking energy: -156.821 Base-Backbone interact. energy: -1.333 local terms energy: -156.971240 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.317 (S_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: 48 Temperature: 1.200000 Total energy: -533.470940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.470940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.113604 (E_RNA) where: Base-Base interactions energy: -376.653 where: short stacking energy: -147.849 Base-Backbone interact. energy: -1.551 local terms energy: -158.909742 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 3.643 (S_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: 48 Temperature: 1.250000 Total energy: -528.851474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.851474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.201042 (E_RNA) where: Base-Base interactions energy: -378.826 where: short stacking energy: -136.043 Base-Backbone interact. energy: -0.844 local terms energy: -149.530421 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -500.362198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.362198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.828285 (E_RNA) where: Base-Base interactions energy: -356.580 where: short stacking energy: -143.451 Base-Backbone interact. energy: 1.075 local terms energy: -147.322807 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -474.854419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.854419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.250838 (E_RNA) where: Base-Base interactions energy: -336.401 where: short stacking energy: -131.514 Base-Backbone interact. energy: 0.814 local terms energy: -143.663643 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -624.914336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.914336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.033845 (E_RNA) where: Base-Base interactions energy: -448.926 where: short stacking energy: -165.757 Base-Backbone interact. energy: -1.023 local terms energy: -175.084360 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -631.680457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.680457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.688966 (E_RNA) where: Base-Base interactions energy: -462.796 where: short stacking energy: -165.346 Base-Backbone interact. energy: -2.008 local terms energy: -167.884865 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 1.009 (S_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: 49 Temperature: 1.000000 Total energy: -609.985231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.985231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.205857 (E_RNA) where: Base-Base interactions energy: -440.713 where: short stacking energy: -171.647 Base-Backbone interact. energy: 1.310 local terms energy: -170.803098 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 0.221 (S_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: 49 Temperature: 1.050000 Total energy: -580.256891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.256891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.601288 (E_RNA) where: Base-Base interactions energy: -413.478 where: short stacking energy: -175.720 Base-Backbone interact. energy: -0.659 local terms energy: -169.464118 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 3.344 (S_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: 49 Temperature: 1.100000 Total energy: -575.291341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.291341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.637337 (E_RNA) where: Base-Base interactions energy: -415.703 where: short stacking energy: -171.550 Base-Backbone interact. energy: 0.551 local terms energy: -160.485238 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.346 (S_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: 49 Temperature: 1.150000 Total energy: -549.021510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.021510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.458206 (E_RNA) where: Base-Base interactions energy: -387.406 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.769 local terms energy: -162.283176 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 1.437 (S_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: 49 Temperature: 1.200000 Total energy: -546.079406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.079406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.970632 (E_RNA) where: Base-Base interactions energy: -392.144 where: short stacking energy: -144.937 Base-Backbone interact. energy: 0.982 local terms energy: -155.808997 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 0.891 (S_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: 49 Temperature: 1.250000 Total energy: -498.100096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.100096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.472106 (E_RNA) where: Base-Base interactions energy: -364.028 where: short stacking energy: -147.118 Base-Backbone interact. energy: 2.023 local terms energy: -140.467120 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -501.408374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.408374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.046436 (E_RNA) where: Base-Base interactions energy: -346.205 where: short stacking energy: -132.930 Base-Backbone interact. energy: -1.726 local terms energy: -157.114971 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -479.377958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.377958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.887597 (E_RNA) where: Base-Base interactions energy: -333.204 where: short stacking energy: -129.139 Base-Backbone interact. energy: -0.103 local terms energy: -148.580612 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -645.204186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.204186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.347728 (E_RNA) where: Base-Base interactions energy: -461.193 where: short stacking energy: -166.800 Base-Backbone interact. energy: -1.917 local terms energy: -182.237496 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -620.289536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.289536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.758304 (E_RNA) where: Base-Base interactions energy: -443.646 where: short stacking energy: -173.636 Base-Backbone interact. energy: 2.354 local terms energy: -179.466579 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.469 (S_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: 50 Temperature: 1.000000 Total energy: -624.055664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.055664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.252156 (E_RNA) where: Base-Base interactions energy: -460.254 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.878 local terms energy: -164.120109 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 1.196 (S_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: 50 Temperature: 1.050000 Total energy: -587.790219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.790219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.401149 (E_RNA) where: Base-Base interactions energy: -427.466 where: short stacking energy: -165.137 Base-Backbone interact. energy: -1.400 local terms energy: -159.535167 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.611 (S_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: 50 Temperature: 1.100000 Total energy: -577.770908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.770908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.068406 (E_RNA) where: Base-Base interactions energy: -407.059 where: short stacking energy: -146.056 Base-Backbone interact. energy: -0.639 local terms energy: -172.370400 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -552.593983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.593983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.998590 (E_RNA) where: Base-Base interactions energy: -401.155 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.630 local terms energy: -154.213524 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 3.405 (S_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: 50 Temperature: 1.200000 Total energy: -548.576093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.576093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.238051 (E_RNA) where: Base-Base interactions energy: -389.427 where: short stacking energy: -153.105 Base-Backbone interact. energy: 0.348 local terms energy: -161.158275 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: 1.662 (S_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: 50 Temperature: 1.250000 Total energy: -525.340690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.340690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.490026 (E_RNA) where: Base-Base interactions energy: -372.293 where: short stacking energy: -141.391 Base-Backbone interact. energy: -2.578 local terms energy: -152.618829 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 2.149 (S_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: 50 Temperature: 1.300000 Total energy: -513.298136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.298136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.671875 (E_RNA) where: Base-Base interactions energy: -365.897 where: short stacking energy: -140.214 Base-Backbone interact. energy: -1.208 local terms energy: -149.566031 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -475.997710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.997710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.387622 (E_RNA) where: Base-Base interactions energy: -345.931 where: short stacking energy: -121.663 Base-Backbone interact. energy: -0.530 local terms energy: -136.926207 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 7.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -653.971709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.971709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.497937 (E_RNA) where: Base-Base interactions energy: -461.035 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.903 local terms energy: -192.560347 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 0.526 (S_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: 51 Temperature: 0.950000 Total energy: -635.355382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.355382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.939508 (E_RNA) where: Base-Base interactions energy: -458.645 where: short stacking energy: -173.502 Base-Backbone interact. energy: 1.741 local terms energy: -179.035597 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.584 (S_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: 51 Temperature: 1.000000 Total energy: -595.361667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.361667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.171082 (E_RNA) where: Base-Base interactions energy: -426.044 where: short stacking energy: -186.088 Base-Backbone interact. energy: -1.319 local terms energy: -173.807824 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 5.809 (S_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: 51 Temperature: 1.050000 Total energy: -596.065114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.065114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.358781 (E_RNA) where: Base-Base interactions energy: -417.682 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.987 local terms energy: -183.689983 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 6.294 (S_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: 51 Temperature: 1.100000 Total energy: -580.634326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.634326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.938234 (E_RNA) where: Base-Base interactions energy: -409.298 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.716 local terms energy: -175.923856 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 5.304 (S_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: -564.559720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.559720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.935399 (E_RNA) where: Base-Base interactions energy: -406.770 where: short stacking energy: -164.899 Base-Backbone interact. energy: -1.540 local terms energy: -159.625527 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -534.009287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.009287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.829793 (E_RNA) where: Base-Base interactions energy: -389.574 where: short stacking energy: -159.836 Base-Backbone interact. energy: 0.515 local terms energy: -150.771082 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 5.821 (S_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: 51 Temperature: 1.250000 Total energy: -535.491109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.491109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.882227 (E_RNA) where: Base-Base interactions energy: -374.714 where: short stacking energy: -146.168 Base-Backbone interact. energy: -0.478 local terms energy: -161.689741 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 1.391 (S_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: 51 Temperature: 1.300000 Total energy: -510.120337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.120337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.689531 (E_RNA) where: Base-Base interactions energy: -361.345 where: short stacking energy: -135.575 Base-Backbone interact. energy: -0.014 local terms energy: -150.330755 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -510.833323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.833323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.851961 (E_RNA) where: Base-Base interactions energy: -361.770 where: short stacking energy: -145.163 Base-Backbone interact. energy: 1.305 local terms energy: -152.386895 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 2.019 (S_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: 52 Temperature: 0.900000 Total energy: -654.980990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.980990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.999292 (E_RNA) where: Base-Base interactions energy: -468.845 where: short stacking energy: -178.726 Base-Backbone interact. energy: -1.656 local terms energy: -184.498142 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -640.698386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.698386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.890230 (E_RNA) where: Base-Base interactions energy: -469.881 where: short stacking energy: -174.713 Base-Backbone interact. energy: -1.965 local terms energy: -169.044871 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 0.192 (S_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: -601.719482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.719482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.488022 (E_RNA) where: Base-Base interactions energy: -418.701 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.860 local terms energy: -182.927247 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: 0.769 (S_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: -595.856285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.856285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.716543 (E_RNA) where: Base-Base interactions energy: -428.702 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.817 local terms energy: -167.197346 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.860 (S_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: -583.238751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.238751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.763225 (E_RNA) where: Base-Base interactions energy: -411.483 where: short stacking energy: -163.338 Base-Backbone interact. energy: -1.627 local terms energy: -171.653256 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -551.052159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.052159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.945395 (E_RNA) where: Base-Base interactions energy: -375.968 where: short stacking energy: -150.663 Base-Backbone interact. energy: 1.467 local terms energy: -182.444310 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 5.893 (S_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: 52 Temperature: 1.200000 Total energy: -536.219268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.219268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.627948 (E_RNA) where: Base-Base interactions energy: -381.466 where: short stacking energy: -152.088 Base-Backbone interact. energy: -0.701 local terms energy: -155.460389 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -529.157884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.157884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.962713 (E_RNA) where: Base-Base interactions energy: -380.329 where: short stacking energy: -138.761 Base-Backbone interact. energy: -0.380 local terms energy: -153.254459 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -532.137763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.137763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.968858 (E_RNA) where: Base-Base interactions energy: -384.900 where: short stacking energy: -145.076 Base-Backbone interact. energy: -0.670 local terms energy: -151.398335 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -486.355688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.355688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.642915 (E_RNA) where: Base-Base interactions energy: -353.023 where: short stacking energy: -134.654 Base-Backbone interact. energy: -0.650 local terms energy: -134.970201 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -26.707 Dist. restrs. and SS energy: 2.287 (S_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: 53 Temperature: 0.900000 Total energy: -645.982797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.982797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.243738 (E_RNA) where: Base-Base interactions energy: -475.338 where: short stacking energy: -179.608 Base-Backbone interact. energy: -1.013 local terms energy: -169.893205 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -647.335533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.335533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.155676 (E_RNA) where: Base-Base interactions energy: -461.871 where: short stacking energy: -171.296 Base-Backbone interact. energy: 1.519 local terms energy: -187.803167 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.820 (S_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: -610.337483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.337483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.664347 (E_RNA) where: Base-Base interactions energy: -442.219 where: short stacking energy: -165.705 Base-Backbone interact. energy: -1.943 local terms energy: -166.502140 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 0.327 (S_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: -588.288031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.288031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.905253 (E_RNA) where: Base-Base interactions energy: -430.921 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.747 local terms energy: -157.237329 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.617 (S_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: -566.499748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.499748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.131479 (E_RNA) where: Base-Base interactions energy: -409.431 where: short stacking energy: -151.433 Base-Backbone interact. energy: -1.226 local terms energy: -158.474619 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 2.632 (S_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: -542.014785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.014785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.013053 (E_RNA) where: Base-Base interactions energy: -382.263 where: short stacking energy: -153.298 Base-Backbone interact. energy: -1.158 local terms energy: -159.592382 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. 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: -540.969556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.969556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.818526 (E_RNA) where: Base-Base interactions energy: -387.961 where: short stacking energy: -135.570 Base-Backbone interact. energy: 0.598 local terms energy: -156.455221 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -529.663239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.663239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.451695 (E_RNA) where: Base-Base interactions energy: -391.544 where: short stacking energy: -154.482 Base-Backbone interact. energy: -0.938 local terms energy: -142.969863 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -529.025142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.025142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.860246 (E_RNA) where: Base-Base interactions energy: -383.087 where: short stacking energy: -149.543 Base-Backbone interact. energy: -0.171 local terms energy: -147.601858 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -448.900461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.900461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.256905 (E_RNA) where: Base-Base interactions energy: -312.790 where: short stacking energy: -124.183 Base-Backbone interact. energy: 0.503 local terms energy: -147.970060 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 11.356 (S_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: 54 Temperature: 0.900000 Total energy: -651.506859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.506859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.207859 (E_RNA) where: Base-Base interactions energy: -470.323 where: short stacking energy: -184.208 Base-Backbone interact. energy: -1.335 local terms energy: -180.549083 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -644.763224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.763224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.356544 (E_RNA) where: Base-Base interactions energy: -455.610 where: short stacking energy: -155.933 Base-Backbone interact. energy: -2.116 local terms energy: -187.630127 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.593 (S_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: 54 Temperature: 1.000000 Total energy: -604.495194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.495194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.774436 (E_RNA) where: Base-Base interactions energy: -431.168 where: short stacking energy: -159.734 Base-Backbone interact. energy: -1.463 local terms energy: -172.143811 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 0.279 (S_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: 54 Temperature: 1.050000 Total energy: -624.676490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.676490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.790681 (E_RNA) where: Base-Base interactions energy: -445.289 where: short stacking energy: -169.275 Base-Backbone interact. energy: -1.678 local terms energy: -178.823658 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 1.114 (S_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: -569.177371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.177371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.154445 (E_RNA) where: Base-Base interactions energy: -393.853 where: short stacking energy: -149.814 Base-Backbone interact. energy: 0.514 local terms energy: -178.815504 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 2.977 (S_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: -550.889264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.889264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.241173 (E_RNA) where: Base-Base interactions energy: -391.569 where: short stacking energy: -160.456 Base-Backbone interact. energy: -0.816 local terms energy: -160.856692 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 2.352 (S_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: 54 Temperature: 1.200000 Total energy: -530.775560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.775560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.024830 (E_RNA) where: Base-Base interactions energy: -372.298 where: short stacking energy: -149.747 Base-Backbone interact. energy: -1.286 local terms energy: -158.440741 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -530.680123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.680123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.423929 (E_RNA) where: Base-Base interactions energy: -365.511 where: short stacking energy: -142.019 Base-Backbone interact. energy: 0.585 local terms energy: -167.497661 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 1.744 (S_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: 54 Temperature: 1.300000 Total energy: -488.672558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.672558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.569645 (E_RNA) where: Base-Base interactions energy: -342.242 where: short stacking energy: -132.412 Base-Backbone interact. energy: -0.708 local terms energy: -149.619445 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -516.262421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.262421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.974610 (E_RNA) where: Base-Base interactions energy: -371.807 where: short stacking energy: -146.361 Base-Backbone interact. energy: 1.930 local terms energy: -147.098137 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 0.712 (S_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: 55 Temperature: 0.900000 Total energy: -645.006769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.006769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.798986 (E_RNA) where: Base-Base interactions energy: -470.923 where: short stacking energy: -183.317 Base-Backbone interact. energy: -1.915 local terms energy: -172.961689 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 0.792 (S_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: 55 Temperature: 0.950000 Total energy: -618.811946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.811946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.185268 (E_RNA) where: Base-Base interactions energy: -435.721 where: short stacking energy: -164.041 Base-Backbone interact. energy: -1.228 local terms energy: -182.235691 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.373 (S_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: 55 Temperature: 1.000000 Total energy: -618.103079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.103079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.631323 (E_RNA) where: Base-Base interactions energy: -458.132 where: short stacking energy: -163.039 Base-Backbone interact. energy: -1.586 local terms energy: -158.913321 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.528 (S_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: 55 Temperature: 1.050000 Total energy: -616.875929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.875929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.700461 (E_RNA) where: Base-Base interactions energy: -455.693 where: short stacking energy: -176.451 Base-Backbone interact. energy: 4.973 local terms energy: -166.980476 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 0.825 (S_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: -581.555851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.555851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.442668 (E_RNA) where: Base-Base interactions energy: -424.940 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.642 local terms energy: -156.860235 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 0.887 (S_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: 55 Temperature: 1.150000 Total energy: -554.659575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.659575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.888859 (E_RNA) where: Base-Base interactions energy: -390.919 where: short stacking energy: -159.303 Base-Backbone interact. energy: -1.149 local terms energy: -163.820376 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 1.229 (S_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: -546.953934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.953934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.248540 (E_RNA) where: Base-Base interactions energy: -392.487 where: short stacking energy: -149.155 Base-Backbone interact. energy: -1.001 local terms energy: -158.759895 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -521.526295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.526295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.896532 (E_RNA) where: Base-Base interactions energy: -357.593 where: short stacking energy: -133.979 Base-Backbone interact. energy: -1.408 local terms energy: -163.895788 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -32.039 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -489.422942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.422942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.740285 (E_RNA) where: Base-Base interactions energy: -349.864 where: short stacking energy: -131.671 Base-Backbone interact. energy: -1.403 local terms energy: -147.473169 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 9.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -494.830186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.830186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.402523 (E_RNA) where: Base-Base interactions energy: -364.558 where: short stacking energy: -150.590 Base-Backbone interact. energy: 1.110 local terms energy: -132.954449 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -28.650 Dist. restrs. and SS energy: 1.572 (S_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: 56 Temperature: 0.900000 Total energy: -649.908797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.908797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.231338 (E_RNA) where: Base-Base interactions energy: -474.157 where: short stacking energy: -173.000 Base-Backbone interact. energy: -1.037 local terms energy: -175.038284 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.323 (S_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: 56 Temperature: 0.950000 Total energy: -602.213256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.213256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.407745 (E_RNA) where: Base-Base interactions energy: -414.131 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.684 local terms energy: -188.592508 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 1.194 (S_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: 56 Temperature: 1.000000 Total energy: -623.006133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.006133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.996082 (E_RNA) where: Base-Base interactions energy: -450.654 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.881 local terms energy: -172.461622 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 0.990 (S_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: 56 Temperature: 1.050000 Total energy: -606.124088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.124088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.536984 (E_RNA) where: Base-Base interactions energy: -436.429 where: short stacking energy: -155.570 Base-Backbone interact. energy: -0.520 local terms energy: -169.588117 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -575.063651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.063651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.562496 (E_RNA) where: Base-Base interactions energy: -415.156 where: short stacking energy: -168.464 Base-Backbone interact. energy: -0.131 local terms energy: -160.275750 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -42.825 Dist. restrs. and SS energy: 0.499 (S_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: 56 Temperature: 1.150000 Total energy: -529.742585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.742585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.920136 (E_RNA) where: Base-Base interactions energy: -367.055 where: short stacking energy: -135.458 Base-Backbone interact. energy: -0.781 local terms energy: -166.084733 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -33.595 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -535.230111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.230111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.996171 (E_RNA) where: Base-Base interactions energy: -390.367 where: short stacking energy: -154.292 Base-Backbone interact. energy: -0.307 local terms energy: -147.321534 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. 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: -536.567111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.567111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.721406 (E_RNA) where: Base-Base interactions energy: -379.789 where: short stacking energy: -141.766 Base-Backbone interact. energy: 0.764 local terms energy: -162.696294 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -500.706374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.706374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.842496 (E_RNA) where: Base-Base interactions energy: -372.580 where: short stacking energy: -141.594 Base-Backbone interact. energy: 1.470 local terms energy: -131.732935 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -479.496461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.496461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.090674 (E_RNA) where: Base-Base interactions energy: -330.477 where: short stacking energy: -133.748 Base-Backbone interact. energy: 3.299 local terms energy: -157.912573 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: 5.594 (S_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: 57 Temperature: 0.900000 Total energy: -650.735394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.735394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.945606 (E_RNA) where: Base-Base interactions energy: -469.526 where: short stacking energy: -171.708 Base-Backbone interact. energy: -1.350 local terms energy: -180.070343 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -629.605210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.605210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.765966 (E_RNA) where: Base-Base interactions energy: -463.118 where: short stacking energy: -170.492 Base-Backbone interact. energy: -2.255 local terms energy: -166.393377 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 2.161 (S_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: -598.592747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.592747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.888705 (E_RNA) where: Base-Base interactions energy: -424.929 where: short stacking energy: -172.304 Base-Backbone interact. energy: 0.541 local terms energy: -174.501285 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -43.059 Dist. restrs. and SS energy: 0.296 (S_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: 57 Temperature: 1.050000 Total energy: -611.470289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.470289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.739353 (E_RNA) where: Base-Base interactions energy: -438.168 where: short stacking energy: -156.590 Base-Backbone interact. energy: -1.212 local terms energy: -172.359519 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 0.269 (S_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: 57 Temperature: 1.100000 Total energy: -564.915445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.915445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.091097 (E_RNA) where: Base-Base interactions energy: -399.414 where: short stacking energy: -159.141 Base-Backbone interact. energy: -1.578 local terms energy: -165.098957 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 1.176 (S_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: 57 Temperature: 1.150000 Total energy: -537.385682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.385682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.962933 (E_RNA) where: Base-Base interactions energy: -400.245 where: short stacking energy: -158.208 Base-Backbone interact. energy: 0.317 local terms energy: -138.034712 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -539.367414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.367414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.090380 (E_RNA) where: Base-Base interactions energy: -387.731 where: short stacking energy: -156.567 Base-Backbone interact. energy: -1.826 local terms energy: -156.533953 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 6.723 (S_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: 57 Temperature: 1.250000 Total energy: -519.884212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.884212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.816028 (E_RNA) where: Base-Base interactions energy: -366.317 where: short stacking energy: -148.170 Base-Backbone interact. energy: -0.982 local terms energy: -158.516611 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. 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: -506.923454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.923454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.239207 (E_RNA) where: Base-Base interactions energy: -359.132 where: short stacking energy: -136.414 Base-Backbone interact. energy: -2.610 local terms energy: -146.497473 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -31.272 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -481.418858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.418858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.241987 (E_RNA) where: Base-Base interactions energy: -337.470 where: short stacking energy: -139.554 Base-Backbone interact. energy: -0.210 local terms energy: -147.561451 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 3.823 (S_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: 58 Temperature: 0.900000 Total energy: -663.654964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.654964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.080891 (E_RNA) where: Base-Base interactions energy: -483.070 where: short stacking energy: -185.606 Base-Backbone interact. energy: -2.074 local terms energy: -178.936407 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -641.595635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.595635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.268757 (E_RNA) where: Base-Base interactions energy: -473.078 where: short stacking energy: -170.969 Base-Backbone interact. energy: 0.398 local terms energy: -170.589215 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 1.673 (S_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: 58 Temperature: 1.000000 Total energy: -611.702935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.702935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.316566 (E_RNA) where: Base-Base interactions energy: -429.988 where: short stacking energy: -163.333 Base-Backbone interact. energy: -1.002 local terms energy: -181.326821 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.614 (S_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: 58 Temperature: 1.050000 Total energy: -622.297963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.297963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.773556 (E_RNA) where: Base-Base interactions energy: -462.361 where: short stacking energy: -159.621 Base-Backbone interact. energy: -1.789 local terms energy: -158.623512 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -560.785247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.785247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.622132 (E_RNA) where: Base-Base interactions energy: -401.214 where: short stacking energy: -149.224 Base-Backbone interact. energy: -0.140 local terms energy: -162.268939 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 2.837 (S_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: 58 Temperature: 1.150000 Total energy: -550.074894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.074894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.964390 (E_RNA) where: Base-Base interactions energy: -397.984 where: short stacking energy: -144.322 Base-Backbone interact. energy: 2.453 local terms energy: -155.432500 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -540.652315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.652315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.639964 (E_RNA) where: Base-Base interactions energy: -396.272 where: short stacking energy: -161.299 Base-Backbone interact. energy: -1.838 local terms energy: -146.530005 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: 3.988 (S_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: 58 Temperature: 1.250000 Total energy: -514.904110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.904110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.006228 (E_RNA) where: Base-Base interactions energy: -350.659 where: short stacking energy: -139.611 Base-Backbone interact. energy: -1.299 local terms energy: -165.048156 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. 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: -523.548187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.548187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.377800 (E_RNA) where: Base-Base interactions energy: -373.180 where: short stacking energy: -148.032 Base-Backbone interact. energy: -2.164 local terms energy: -149.033219 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -492.148033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.148033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.639387 (E_RNA) where: Base-Base interactions energy: -346.760 where: short stacking energy: -139.114 Base-Backbone interact. energy: 1.806 local terms energy: -148.684890 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 1.491 (S_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: 59 Temperature: 0.900000 Total energy: -650.146247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.146247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.835804 (E_RNA) where: Base-Base interactions energy: -472.377 where: short stacking energy: -177.367 Base-Backbone interact. energy: -1.695 local terms energy: -176.763166 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 0.690 (S_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: 59 Temperature: 0.950000 Total energy: -596.988303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.988303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.380527 (E_RNA) where: Base-Base interactions energy: -427.549 where: short stacking energy: -160.676 Base-Backbone interact. energy: -1.394 local terms energy: -168.437518 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.392 (S_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: 59 Temperature: 1.000000 Total energy: -626.955005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.955005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.591302 (E_RNA) where: Base-Base interactions energy: -446.392 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.951 local terms energy: -180.248345 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 0.636 (S_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: 59 Temperature: 1.050000 Total energy: -620.481788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.481788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.884973 (E_RNA) where: Base-Base interactions energy: -447.127 where: short stacking energy: -156.029 Base-Backbone interact. energy: -0.739 local terms energy: -173.018359 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -554.345785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.345785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.327188 (E_RNA) where: Base-Base interactions energy: -406.563 where: short stacking energy: -161.518 Base-Backbone interact. energy: -0.298 local terms energy: -149.466190 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -561.014245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.014245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.039451 (E_RNA) where: Base-Base interactions energy: -385.792 where: short stacking energy: -149.703 Base-Backbone interact. energy: -1.633 local terms energy: -174.615055 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 1.025 (S_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: 59 Temperature: 1.200000 Total energy: -570.073992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.073992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.227145 (E_RNA) where: Base-Base interactions energy: -402.843 where: short stacking energy: -145.896 Base-Backbone interact. energy: -0.631 local terms energy: -167.752695 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 1.153 (S_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: 59 Temperature: 1.250000 Total energy: -521.720955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.720955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.714973 (E_RNA) where: Base-Base interactions energy: -366.521 where: short stacking energy: -142.970 Base-Backbone interact. energy: -2.022 local terms energy: -155.171513 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -515.016294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.016294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.468802 (E_RNA) where: Base-Base interactions energy: -374.211 where: short stacking energy: -140.565 Base-Backbone interact. energy: -0.556 local terms energy: -141.702078 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -507.106506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.106506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.640746 (E_RNA) where: Base-Base interactions energy: -364.504 where: short stacking energy: -145.122 Base-Backbone interact. energy: 0.972 local terms energy: -146.108750 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 2.534 (S_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: 60 Temperature: 0.900000 Total energy: -639.712854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.712854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.481102 (E_RNA) where: Base-Base interactions energy: -469.006 where: short stacking energy: -180.035 Base-Backbone interact. energy: -0.936 local terms energy: -170.539203 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 0.768 (S_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: 60 Temperature: 0.950000 Total energy: -609.760750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.760750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.448287 (E_RNA) where: Base-Base interactions energy: -440.988 where: short stacking energy: -164.033 Base-Backbone interact. energy: -1.109 local terms energy: -168.351927 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.688 (S_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: 60 Temperature: 1.000000 Total energy: -628.752186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.752186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.843295 (E_RNA) where: Base-Base interactions energy: -464.536 where: short stacking energy: -157.797 Base-Backbone interact. energy: 0.390 local terms energy: -164.697116 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 0.091 (S_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: 60 Temperature: 1.050000 Total energy: -609.727342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.727342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.254321 (E_RNA) where: Base-Base interactions energy: -436.854 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.843 local terms energy: -172.557277 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.527 (S_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: 60 Temperature: 1.100000 Total energy: -569.939854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.939854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.980692 (E_RNA) where: Base-Base interactions energy: -402.015 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.555 local terms energy: -168.410669 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -535.919889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.919889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.417415 (E_RNA) where: Base-Base interactions energy: -382.657 where: short stacking energy: -158.055 Base-Backbone interact. energy: -1.083 local terms energy: -157.677440 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -546.169737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.169737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.114248 (E_RNA) where: Base-Base interactions energy: -391.410 where: short stacking energy: -154.324 Base-Backbone interact. energy: 1.470 local terms energy: -160.173814 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 3.945 (S_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: 60 Temperature: 1.250000 Total energy: -527.365302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.365302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.667970 (E_RNA) where: Base-Base interactions energy: -372.077 where: short stacking energy: -144.382 Base-Backbone interact. energy: -0.589 local terms energy: -157.002068 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -514.828139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.828139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.469337 (E_RNA) where: Base-Base interactions energy: -360.991 where: short stacking energy: -135.836 Base-Backbone interact. energy: 0.965 local terms energy: -156.443602 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -486.179148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.179148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.530879 (E_RNA) where: Base-Base interactions energy: -343.758 where: short stacking energy: -126.087 Base-Backbone interact. energy: -0.869 local terms energy: -145.904441 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -33.882 Dist. restrs. and SS energy: 4.352 (S_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: 61 Temperature: 0.900000 Total energy: -639.143863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.143863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.800093 (E_RNA) where: Base-Base interactions energy: -464.217 where: short stacking energy: -182.762 Base-Backbone interact. energy: 1.087 local terms energy: -176.669450 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -647.318435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.318435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.810436 (E_RNA) where: Base-Base interactions energy: -461.453 where: short stacking energy: -170.797 Base-Backbone interact. energy: 0.139 local terms energy: -186.496189 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 0.492 (S_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: -575.794044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.794044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.426765 (E_RNA) where: Base-Base interactions energy: -405.224 where: short stacking energy: -153.983 Base-Backbone interact. energy: -1.624 local terms energy: -171.578488 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 2.633 (S_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: 61 Temperature: 1.050000 Total energy: -618.523611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.523611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.006366 (E_RNA) where: Base-Base interactions energy: -453.871 where: short stacking energy: -171.803 Base-Backbone interact. energy: -0.559 local terms energy: -164.576312 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 0.483 (S_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: 61 Temperature: 1.100000 Total energy: -567.531215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.531215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.199482 (E_RNA) where: Base-Base interactions energy: -396.857 where: short stacking energy: -156.141 Base-Backbone interact. energy: 1.190 local terms energy: -173.531726 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -43.444 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -548.378129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.378129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.789499 (E_RNA) where: Base-Base interactions energy: -389.165 where: short stacking energy: -146.507 Base-Backbone interact. energy: -0.657 local terms energy: -158.967099 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 0.411 (S_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: 61 Temperature: 1.200000 Total energy: -539.071012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.071012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.675073 (E_RNA) where: Base-Base interactions energy: -380.575 where: short stacking energy: -155.865 Base-Backbone interact. energy: -1.343 local terms energy: -160.757206 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 3.604 (S_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: 61 Temperature: 1.250000 Total energy: -523.673712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.673712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.670307 (E_RNA) where: Base-Base interactions energy: -371.955 where: short stacking energy: -135.301 Base-Backbone interact. energy: -2.210 local terms energy: -152.504751 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -503.128260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.128260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.796246 (E_RNA) where: Base-Base interactions energy: -367.514 where: short stacking energy: -135.118 Base-Backbone interact. energy: -1.699 local terms energy: -141.582904 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 7.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -488.501749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.501749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.059214 (E_RNA) where: Base-Base interactions energy: -353.873 where: short stacking energy: -125.817 Base-Backbone interact. energy: -0.764 local terms energy: -137.422960 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -642.164148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.164148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.891300 (E_RNA) where: Base-Base interactions energy: -464.843 where: short stacking energy: -175.385 Base-Backbone interact. energy: -1.252 local terms energy: -176.796158 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -634.507478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.507478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.981432 (E_RNA) where: Base-Base interactions energy: -457.605 where: short stacking energy: -170.013 Base-Backbone interact. energy: -1.642 local terms energy: -175.734012 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 0.474 (S_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: 62 Temperature: 1.000000 Total energy: -589.514364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.514364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.890292 (E_RNA) where: Base-Base interactions energy: -413.108 where: short stacking energy: -166.024 Base-Backbone interact. energy: -1.129 local terms energy: -180.653250 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 5.376 (S_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: 62 Temperature: 1.050000 Total energy: -575.115569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.115569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.430172 (E_RNA) where: Base-Base interactions energy: -404.081 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.621 local terms energy: -171.727976 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -557.418469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.418469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.336273 (E_RNA) where: Base-Base interactions energy: -403.777 where: short stacking energy: -155.082 Base-Backbone interact. energy: -0.796 local terms energy: -155.763125 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -559.096025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.096025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.927838 (E_RNA) where: Base-Base interactions energy: -389.475 where: short stacking energy: -151.266 Base-Backbone interact. energy: -0.632 local terms energy: -172.820664 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 3.832 (S_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: 62 Temperature: 1.200000 Total energy: -528.815491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.815491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.125751 (E_RNA) where: Base-Base interactions energy: -377.670 where: short stacking energy: -147.314 Base-Backbone interact. energy: -1.698 local terms energy: -151.758393 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -531.414676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.414676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.442176 (E_RNA) where: Base-Base interactions energy: -385.624 where: short stacking energy: -149.171 Base-Backbone interact. energy: 0.906 local terms energy: -147.724356 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -494.683380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.683380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.956784 (E_RNA) where: Base-Base interactions energy: -349.233 where: short stacking energy: -131.457 Base-Backbone interact. energy: -0.114 local terms energy: -148.610131 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -29.891 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -501.835300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.835300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.144343 (E_RNA) where: Base-Base interactions energy: -359.184 where: short stacking energy: -154.115 Base-Backbone interact. energy: 0.836 local terms energy: -147.795863 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -651.161275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.161275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.465634 (E_RNA) where: Base-Base interactions energy: -467.063 where: short stacking energy: -178.795 Base-Backbone interact. energy: -0.817 local terms energy: -183.585140 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -648.663481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.663481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.340424 (E_RNA) where: Base-Base interactions energy: -467.702 where: short stacking energy: -179.001 Base-Backbone interact. energy: -1.121 local terms energy: -180.516784 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.677 (S_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: 63 Temperature: 1.000000 Total energy: -602.441104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.441104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.214131 (E_RNA) where: Base-Base interactions energy: -429.756 where: short stacking energy: -171.275 Base-Backbone interact. energy: -1.476 local terms energy: -173.982466 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 2.773 (S_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: 63 Temperature: 1.050000 Total energy: -584.159121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.159121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.395079 (E_RNA) where: Base-Base interactions energy: -420.707 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.775 local terms energy: -163.913373 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -558.673720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.673720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.702181 (E_RNA) where: Base-Base interactions energy: -403.550 where: short stacking energy: -163.721 Base-Backbone interact. energy: -1.439 local terms energy: -156.713643 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -560.201266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.201266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.661151 (E_RNA) where: Base-Base interactions energy: -407.240 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.902 local terms energy: -152.519056 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.460 (S_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: 63 Temperature: 1.200000 Total energy: -522.316291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.316291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.818713 (E_RNA) where: Base-Base interactions energy: -373.693 where: short stacking energy: -150.165 Base-Backbone interact. energy: -1.417 local terms energy: -151.708974 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -515.882767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.882767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.191226 (E_RNA) where: Base-Base interactions energy: -364.209 where: short stacking energy: -154.048 Base-Backbone interact. energy: 2.460 local terms energy: -156.442789 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 2.308 (S_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: 63 Temperature: 1.300000 Total energy: -520.748590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.748590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.648433 (E_RNA) where: Base-Base interactions energy: -366.588 where: short stacking energy: -138.530 Base-Backbone interact. energy: -0.835 local terms energy: -154.225976 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -32.747 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -497.097123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.097123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.586640 (E_RNA) where: Base-Base interactions energy: -358.317 where: short stacking energy: -138.590 Base-Backbone interact. energy: -1.117 local terms energy: -139.152871 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -643.662134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.662134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.866597 (E_RNA) where: Base-Base interactions energy: -474.622 where: short stacking energy: -163.228 Base-Backbone interact. energy: 0.442 local terms energy: -169.687030 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -637.432687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.432687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.889928 (E_RNA) where: Base-Base interactions energy: -463.031 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.723 local terms energy: -174.136051 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 0.457 (S_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: 64 Temperature: 1.000000 Total energy: -622.265753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.265753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.460354 (E_RNA) where: Base-Base interactions energy: -441.945 where: short stacking energy: -173.755 Base-Backbone interact. energy: -1.840 local terms energy: -179.675394 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 1.195 (S_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: 64 Temperature: 1.050000 Total energy: -590.354448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.354448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.024398 (E_RNA) where: Base-Base interactions energy: -415.577 where: short stacking energy: -157.962 Base-Backbone interact. energy: 2.600 local terms energy: -178.048139 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.670 (S_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: 64 Temperature: 1.100000 Total energy: -565.027760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.027760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.460822 (E_RNA) where: Base-Base interactions energy: -410.906 where: short stacking energy: -150.379 Base-Backbone interact. energy: -0.157 local terms energy: -155.397937 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -537.312285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.312285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.674082 (E_RNA) where: Base-Base interactions energy: -394.973 where: short stacking energy: -153.635 Base-Backbone interact. energy: -0.634 local terms energy: -144.067207 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -544.735334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.735334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.401342 (E_RNA) where: Base-Base interactions energy: -393.405 where: short stacking energy: -140.777 Base-Backbone interact. energy: -0.279 local terms energy: -153.717202 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 2.666 (S_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: 64 Temperature: 1.250000 Total energy: -510.409094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.409094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.328759 (E_RNA) where: Base-Base interactions energy: -362.966 where: short stacking energy: -142.227 Base-Backbone interact. energy: -0.598 local terms energy: -147.765327 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -24.904 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -527.969400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.969400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.578437 (E_RNA) where: Base-Base interactions energy: -369.294 where: short stacking energy: -151.539 Base-Backbone interact. energy: -0.361 local terms energy: -158.924222 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -486.630408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.630408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.061093 (E_RNA) where: Base-Base interactions energy: -337.104 where: short stacking energy: -128.040 Base-Backbone interact. energy: 0.252 local terms energy: -151.209629 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -655.062440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.062440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.205148 (E_RNA) where: Base-Base interactions energy: -467.070 where: short stacking energy: -168.543 Base-Backbone interact. energy: -1.242 local terms energy: -186.892957 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -637.735920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.735920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.151962 (E_RNA) where: Base-Base interactions energy: -463.392 where: short stacking energy: -178.317 Base-Backbone interact. energy: -0.814 local terms energy: -173.945390 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -628.149626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.149626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.639946 (E_RNA) where: Base-Base interactions energy: -455.413 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.881 local terms energy: -172.346535 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: 0.490 (S_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: 65 Temperature: 1.050000 Total energy: -583.087342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.087342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.775006 (E_RNA) where: Base-Base interactions energy: -398.490 where: short stacking energy: -165.703 Base-Backbone interact. energy: -1.071 local terms energy: -184.214696 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 0.688 (S_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: -560.183063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.183063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.701628 (E_RNA) where: Base-Base interactions energy: -401.935 where: short stacking energy: -177.335 Base-Backbone interact. energy: -0.679 local terms energy: -159.087548 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -540.875463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.875463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.900288 (E_RNA) where: Base-Base interactions energy: -389.787 where: short stacking energy: -145.582 Base-Backbone interact. energy: -2.520 local terms energy: -152.593410 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -541.694806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.694806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.104634 (E_RNA) where: Base-Base interactions energy: -395.798 where: short stacking energy: -152.405 Base-Backbone interact. energy: 2.415 local terms energy: -149.722385 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. 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: -522.324266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.324266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.209679 (E_RNA) where: Base-Base interactions energy: -375.061 where: short stacking energy: -146.150 Base-Backbone interact. energy: -0.426 local terms energy: -148.722998 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 1.885 (S_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: -512.988026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.988026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.898611 (E_RNA) where: Base-Base interactions energy: -374.110 where: short stacking energy: -140.420 Base-Backbone interact. energy: -1.096 local terms energy: -139.692561 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -483.921092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.921092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.800161 (E_RNA) where: Base-Base interactions energy: -333.025 where: short stacking energy: -137.598 Base-Backbone interact. energy: 0.144 local terms energy: -154.918997 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. 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: -657.661353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.661353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.466661 (E_RNA) where: Base-Base interactions energy: -478.965 where: short stacking energy: -188.662 Base-Backbone interact. energy: -0.816 local terms energy: -178.684998 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -632.692550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.692550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.121616 (E_RNA) where: Base-Base interactions energy: -459.823 where: short stacking energy: -178.571 Base-Backbone interact. energy: -0.727 local terms energy: -172.571487 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -616.778259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.778259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.626282 (E_RNA) where: Base-Base interactions energy: -443.583 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.321 local terms energy: -173.721753 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 0.848 (S_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: 66 Temperature: 1.050000 Total energy: -593.918745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.918745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.574139 (E_RNA) where: Base-Base interactions energy: -441.157 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.069 local terms energy: -154.348898 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 1.655 (S_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: -542.961162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.961162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.063854 (E_RNA) where: Base-Base interactions energy: -384.409 where: short stacking energy: -163.105 Base-Backbone interact. energy: 0.582 local terms energy: -160.236451 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -554.889777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.889777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.246249 (E_RNA) where: Base-Base interactions energy: -391.974 where: short stacking energy: -150.291 Base-Backbone interact. energy: -0.669 local terms energy: -163.603366 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 1.356 (S_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: 66 Temperature: 1.200000 Total energy: -546.784273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.784273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.683727 (E_RNA) where: Base-Base interactions energy: -400.515 where: short stacking energy: -158.483 Base-Backbone interact. energy: -2.114 local terms energy: -147.055066 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -532.262542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.262542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.401564 (E_RNA) where: Base-Base interactions energy: -382.743 where: short stacking energy: -147.695 Base-Backbone interact. energy: -0.710 local terms energy: -151.948700 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 3.139 (S_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: 66 Temperature: 1.300000 Total energy: -483.437407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.437407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.238198 (E_RNA) where: Base-Base interactions energy: -345.511 where: short stacking energy: -136.073 Base-Backbone interact. energy: -1.676 local terms energy: -140.050987 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -473.891010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.891010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.905594 (E_RNA) where: Base-Base interactions energy: -357.484 where: short stacking energy: -135.969 Base-Backbone interact. energy: -0.956 local terms energy: -118.465491 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. 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: -663.358771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.358771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.008660 (E_RNA) where: Base-Base interactions energy: -478.077 where: short stacking energy: -191.619 Base-Backbone interact. energy: -1.638 local terms energy: -184.294022 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -644.809102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.809102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.260197 (E_RNA) where: Base-Base interactions energy: -457.193 where: short stacking energy: -160.303 Base-Backbone interact. energy: -2.734 local terms energy: -185.333783 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -616.426983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.426983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.129823 (E_RNA) where: Base-Base interactions energy: -448.252 where: short stacking energy: -163.550 Base-Backbone interact. energy: 4.801 local terms energy: -173.679127 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.703 (S_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: 67 Temperature: 1.050000 Total energy: -585.262604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.262604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.594587 (E_RNA) where: Base-Base interactions energy: -417.395 where: short stacking energy: -156.256 Base-Backbone interact. energy: 2.203 local terms energy: -172.402803 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 2.332 (S_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: 67 Temperature: 1.100000 Total energy: -554.432217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.432217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.750947 (E_RNA) where: Base-Base interactions energy: -397.882 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.866 local terms energy: -158.002741 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -546.831956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.831956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.446276 (E_RNA) where: Base-Base interactions energy: -382.635 where: short stacking energy: -155.846 Base-Backbone interact. energy: 2.401 local terms energy: -167.212747 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -546.694887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.694887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.389155 (E_RNA) where: Base-Base interactions energy: -391.994 where: short stacking energy: -147.524 Base-Backbone interact. energy: -0.745 local terms energy: -155.649894 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -512.804433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.804433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.461302 (E_RNA) where: Base-Base interactions energy: -372.256 where: short stacking energy: -145.491 Base-Backbone interact. energy: -2.143 local terms energy: -142.062183 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -509.792529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.792529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.238016 (E_RNA) where: Base-Base interactions energy: -402.496 where: short stacking energy: -139.443 Base-Backbone interact. energy: 0.955 local terms energy: -109.697433 where: bonds (distance) C4'-P energy: -8.562 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -476.831504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.831504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.343642 (E_RNA) where: Base-Base interactions energy: -334.538 where: short stacking energy: -125.073 Base-Backbone interact. energy: 0.513 local terms energy: -147.317764 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -28.823 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. 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: -644.171060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.171060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.634117 (E_RNA) where: Base-Base interactions energy: -463.044 where: short stacking energy: -178.958 Base-Backbone interact. energy: -1.460 local terms energy: -180.129821 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -650.874120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.874120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.402809 (E_RNA) where: Base-Base interactions energy: -464.778 where: short stacking energy: -166.526 Base-Backbone interact. energy: -2.273 local terms energy: -184.351267 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -626.134258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.134258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.457809 (E_RNA) where: Base-Base interactions energy: -452.227 where: short stacking energy: -167.912 Base-Backbone interact. energy: 3.395 local terms energy: -177.625963 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -591.978095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.978095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.044028 (E_RNA) where: Base-Base interactions energy: -434.150 where: short stacking energy: -159.475 Base-Backbone interact. energy: -0.019 local terms energy: -159.875453 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 2.066 (S_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: 68 Temperature: 1.100000 Total energy: -556.840022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.840022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.724961 (E_RNA) where: Base-Base interactions energy: -394.653 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.226 local terms energy: -162.845525 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -531.848742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.848742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.948662 (E_RNA) where: Base-Base interactions energy: -378.802 where: short stacking energy: -147.923 Base-Backbone interact. energy: -0.921 local terms energy: -153.226187 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -543.665631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.665631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.918291 (E_RNA) where: Base-Base interactions energy: -388.988 where: short stacking energy: -143.446 Base-Backbone interact. energy: -0.609 local terms energy: -158.321198 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -512.583449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.583449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.059680 (E_RNA) where: Base-Base interactions energy: -367.965 where: short stacking energy: -133.895 Base-Backbone interact. energy: -0.568 local terms energy: -145.526863 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -30.825 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -499.236829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.236829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.982092 (E_RNA) where: Base-Base interactions energy: -375.524 where: short stacking energy: -134.439 Base-Backbone interact. energy: 1.481 local terms energy: -131.938254 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -473.481962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.481962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.443948 (E_RNA) where: Base-Base interactions energy: -342.783 where: short stacking energy: -127.044 Base-Backbone interact. energy: -0.189 local terms energy: -134.471322 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. 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: -634.620911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.620911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.438725 (E_RNA) where: Base-Base interactions energy: -444.213 where: short stacking energy: -168.651 Base-Backbone interact. energy: 0.558 local terms energy: -191.783099 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -619.740022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.740022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.113258 (E_RNA) where: Base-Base interactions energy: -444.940 where: short stacking energy: -154.575 Base-Backbone interact. energy: -1.573 local terms energy: -173.600736 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -620.649371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.649371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.572263 (E_RNA) where: Base-Base interactions energy: -454.036 where: short stacking energy: -177.293 Base-Backbone interact. energy: 0.908 local terms energy: -168.444037 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 0.923 (S_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: 69 Temperature: 1.050000 Total energy: -566.115701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.115701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.246365 (E_RNA) where: Base-Base interactions energy: -406.425 where: short stacking energy: -152.205 Base-Backbone interact. energy: -1.660 local terms energy: -158.162241 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 0.131 (S_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: 69 Temperature: 1.100000 Total energy: -590.900570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.900570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.141638 (E_RNA) where: Base-Base interactions energy: -427.489 where: short stacking energy: -157.260 Base-Backbone interact. energy: -1.509 local terms energy: -163.143782 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 1.241 (S_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: 69 Temperature: 1.150000 Total energy: -543.644593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.644593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.902882 (E_RNA) where: Base-Base interactions energy: -390.805 where: short stacking energy: -154.944 Base-Backbone interact. energy: -0.589 local terms energy: -153.508710 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -553.325243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.325243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.281123 (E_RNA) where: Base-Base interactions energy: -414.216 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.351 local terms energy: -140.713617 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -499.382728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.382728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.810952 (E_RNA) where: Base-Base interactions energy: -354.033 where: short stacking energy: -127.349 Base-Backbone interact. energy: 5.551 local terms energy: -153.329147 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -473.885392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.885392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.394897 (E_RNA) where: Base-Base interactions energy: -356.883 where: short stacking energy: -123.726 Base-Backbone interact. energy: -1.634 local terms energy: -122.878821 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -484.672140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.672140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.201700 (E_RNA) where: Base-Base interactions energy: -339.312 where: short stacking energy: -123.817 Base-Backbone interact. energy: -0.580 local terms energy: -147.310349 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -647.020310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.020310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.273675 (E_RNA) where: Base-Base interactions energy: -458.425 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.474 local terms energy: -189.374614 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -634.006162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.006162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.563336 (E_RNA) where: Base-Base interactions energy: -458.888 where: short stacking energy: -157.193 Base-Backbone interact. energy: -3.138 local terms energy: -172.537359 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 0.557 (S_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: 70 Temperature: 1.000000 Total energy: -617.031958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.031958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.935520 (E_RNA) where: Base-Base interactions energy: -441.195 where: short stacking energy: -163.871 Base-Backbone interact. energy: -1.877 local terms energy: -176.863598 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 2.904 (S_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: 70 Temperature: 1.050000 Total energy: -585.573466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.573466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.420795 (E_RNA) where: Base-Base interactions energy: -416.151 where: short stacking energy: -155.302 Base-Backbone interact. energy: -1.164 local terms energy: -170.105856 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -550.696041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.696041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.731057 (E_RNA) where: Base-Base interactions energy: -399.014 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.912 local terms energy: -151.805584 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -560.012923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.012923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.593961 (E_RNA) where: Base-Base interactions energy: -400.127 where: short stacking energy: -150.732 Base-Backbone interact. energy: 2.321 local terms energy: -162.787449 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 0.581 (S_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: 70 Temperature: 1.200000 Total energy: -551.645226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.645226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.239127 (E_RNA) where: Base-Base interactions energy: -405.083 where: short stacking energy: -149.260 Base-Backbone interact. energy: 0.094 local terms energy: -149.251021 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 2.594 (S_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: 70 Temperature: 1.250000 Total energy: -551.973674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.973674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.733349 (E_RNA) where: Base-Base interactions energy: -390.036 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.885 local terms energy: -161.812914 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 0.760 (S_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: 70 Temperature: 1.300000 Total energy: -481.879345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.879345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.134330 (E_RNA) where: Base-Base interactions energy: -333.269 where: short stacking energy: -136.419 Base-Backbone interact. energy: -0.529 local terms energy: -154.335719 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 6.255 (S_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: 70 Temperature: 1.350000 Total energy: -489.456878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.456878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.758223 (E_RNA) where: Base-Base interactions energy: -351.735 where: short stacking energy: -127.269 Base-Backbone interact. energy: -0.781 local terms energy: -138.242098 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -657.852397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.852397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.206796 (E_RNA) where: Base-Base interactions energy: -457.609 where: short stacking energy: -174.461 Base-Backbone interact. energy: -4.287 local terms energy: -196.310812 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -642.675505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.675505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.028898 (E_RNA) where: Base-Base interactions energy: -472.175 where: short stacking energy: -173.041 Base-Backbone interact. energy: -2.617 local terms energy: -168.236857 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: 0.353 (S_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: 71 Temperature: 1.000000 Total energy: -610.040724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.040724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.346745 (E_RNA) where: Base-Base interactions energy: -439.278 where: short stacking energy: -166.405 Base-Backbone interact. energy: 0.557 local terms energy: -171.626276 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -569.671360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.671360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.847062 (E_RNA) where: Base-Base interactions energy: -413.458 where: short stacking energy: -159.777 Base-Backbone interact. energy: 0.447 local terms energy: -157.835742 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 1.176 (S_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: 71 Temperature: 1.100000 Total energy: -563.909569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.909569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.949928 (E_RNA) where: Base-Base interactions energy: -398.281 where: short stacking energy: -155.425 Base-Backbone interact. energy: -0.680 local terms energy: -165.988656 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -44.788 Dist. restrs. and SS energy: 1.040 (S_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: 71 Temperature: 1.150000 Total energy: -549.669811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.669811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.680973 (E_RNA) where: Base-Base interactions energy: -390.531 where: short stacking energy: -153.595 Base-Backbone interact. energy: 0.461 local terms energy: -161.611104 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -537.947339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.947339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.017561 (E_RNA) where: Base-Base interactions energy: -391.959 where: short stacking energy: -151.987 Base-Backbone interact. energy: -1.584 local terms energy: -151.474855 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 7.070 (S_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: 71 Temperature: 1.250000 Total energy: -537.221486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.221486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.656076 (E_RNA) where: Base-Base interactions energy: -393.264 where: short stacking energy: -148.700 Base-Backbone interact. energy: -0.083 local terms energy: -151.308234 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 7.435 (S_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: 71 Temperature: 1.300000 Total energy: -502.717954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.717954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.391248 (E_RNA) where: Base-Base interactions energy: -348.778 where: short stacking energy: -139.466 Base-Backbone interact. energy: -1.531 local terms energy: -154.082998 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 1.673 (S_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: 71 Temperature: 1.350000 Total energy: -508.044738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.044738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.955529 (E_RNA) where: Base-Base interactions energy: -357.722 where: short stacking energy: -137.634 Base-Backbone interact. energy: -1.293 local terms energy: -149.941107 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -653.902826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.902826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.250041 (E_RNA) where: Base-Base interactions energy: -474.976 where: short stacking energy: -175.710 Base-Backbone interact. energy: -1.980 local terms energy: -177.293889 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -645.370734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.370734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.903664 (E_RNA) where: Base-Base interactions energy: -461.311 where: short stacking energy: -176.804 Base-Backbone interact. energy: 2.943 local terms energy: -187.535670 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 0.533 (S_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: 72 Temperature: 1.000000 Total energy: -621.931975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.931975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.125438 (E_RNA) where: Base-Base interactions energy: -443.192 where: short stacking energy: -160.811 Base-Backbone interact. energy: -1.142 local terms energy: -183.791522 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -592.073368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.073368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.440325 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -154.704 Base-Backbone interact. energy: -0.701 local terms energy: -167.958415 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -560.683515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.683515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.907493 (E_RNA) where: Base-Base interactions energy: -407.680 where: short stacking energy: -146.076 Base-Backbone interact. energy: 0.437 local terms energy: -155.664917 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -546.441594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.441594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.503324 (E_RNA) where: Base-Base interactions energy: -387.352 where: short stacking energy: -161.222 Base-Backbone interact. energy: -0.529 local terms energy: -159.621868 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -555.844944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.844944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.102910 (E_RNA) where: Base-Base interactions energy: -408.817 where: short stacking energy: -156.524 Base-Backbone interact. energy: -0.853 local terms energy: -147.432277 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 1.258 (S_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: 72 Temperature: 1.250000 Total energy: -534.652006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.652006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.923946 (E_RNA) where: Base-Base interactions energy: -373.992 where: short stacking energy: -143.877 Base-Backbone interact. energy: -0.394 local terms energy: -162.538609 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -476.391107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.391107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.120576 (E_RNA) where: Base-Base interactions energy: -348.911 where: short stacking energy: -131.089 Base-Backbone interact. energy: -1.524 local terms energy: -128.685822 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -30.137 Dist. restrs. and SS energy: 2.729 (S_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: -499.958099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.958099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.561969 (E_RNA) where: Base-Base interactions energy: -357.510 where: short stacking energy: -137.295 Base-Backbone interact. energy: -0.430 local terms energy: -147.622399 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -646.129069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.129069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.770279 (E_RNA) where: Base-Base interactions energy: -466.555 where: short stacking energy: -172.548 Base-Backbone interact. energy: 0.681 local terms energy: -180.896681 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -637.007657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.007657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.505181 (E_RNA) where: Base-Base interactions energy: -453.277 where: short stacking energy: -171.570 Base-Backbone interact. energy: -0.463 local terms energy: -183.765278 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -605.369836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.369836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.723130 (E_RNA) where: Base-Base interactions energy: -420.126 where: short stacking energy: -161.230 Base-Backbone interact. energy: 0.072 local terms energy: -185.668964 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.353 (S_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: 73 Temperature: 1.050000 Total energy: -604.534470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.534470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.942351 (E_RNA) where: Base-Base interactions energy: -425.920 where: short stacking energy: -171.436 Base-Backbone interact. energy: -1.834 local terms energy: -177.189265 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -587.248691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.248691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.055945 (E_RNA) where: Base-Base interactions energy: -410.438 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.569 local terms energy: -177.048681 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -43.297 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -566.895677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.895677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.528404 (E_RNA) where: Base-Base interactions energy: -411.687 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.684 local terms energy: -158.158245 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -541.177171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.177171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.954238 (E_RNA) where: Base-Base interactions energy: -384.290 where: short stacking energy: -151.624 Base-Backbone interact. energy: 0.170 local terms energy: -157.834011 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 0.777 (S_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: 73 Temperature: 1.250000 Total energy: -520.987461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.987461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.816878 (E_RNA) where: Base-Base interactions energy: -369.384 where: short stacking energy: -148.362 Base-Backbone interact. energy: -0.864 local terms energy: -151.568928 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: 0.829 (S_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: 73 Temperature: 1.300000 Total energy: -523.533856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.533856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.056522 (E_RNA) where: Base-Base interactions energy: -399.312 where: short stacking energy: -155.405 Base-Backbone interact. energy: -0.820 local terms energy: -128.924371 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 5.523 (S_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: -477.579317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.579317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.767882 (E_RNA) where: Base-Base interactions energy: -339.909 where: short stacking energy: -129.743 Base-Backbone interact. energy: 1.351 local terms energy: -143.210184 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -32.413 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -635.447821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.447821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.785290 (E_RNA) where: Base-Base interactions energy: -467.799 where: short stacking energy: -175.822 Base-Backbone interact. energy: -0.220 local terms energy: -167.766704 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -631.994886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.994886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.611299 (E_RNA) where: Base-Base interactions energy: -448.224 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.241 local terms energy: -184.145966 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -625.518187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.518187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.715089 (E_RNA) where: Base-Base interactions energy: -442.434 where: short stacking energy: -169.017 Base-Backbone interact. energy: -2.104 local terms energy: -181.177056 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 0.197 (S_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: -602.457437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.457437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.215526 (E_RNA) where: Base-Base interactions energy: -441.391 where: short stacking energy: -162.723 Base-Backbone interact. energy: 3.117 local terms energy: -167.941354 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 3.758 (S_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: 74 Temperature: 1.100000 Total energy: -569.705577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.705577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.805790 (E_RNA) where: Base-Base interactions energy: -413.269 where: short stacking energy: -150.475 Base-Backbone interact. energy: 0.597 local terms energy: -161.133736 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 4.100 (S_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: 74 Temperature: 1.150000 Total energy: -576.527661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.527661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.349040 (E_RNA) where: Base-Base interactions energy: -413.067 where: short stacking energy: -156.439 Base-Backbone interact. energy: -0.789 local terms energy: -170.493243 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -538.070260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.070260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.681911 (E_RNA) where: Base-Base interactions energy: -382.213 where: short stacking energy: -153.024 Base-Backbone interact. energy: -0.339 local terms energy: -164.130203 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 8.612 (S_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: -507.111395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.111395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.896079 (E_RNA) where: Base-Base interactions energy: -364.161 where: short stacking energy: -139.787 Base-Backbone interact. energy: -0.272 local terms energy: -144.463059 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. 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: -504.345221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.345221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.534136 (E_RNA) where: Base-Base interactions energy: -362.489 where: short stacking energy: -130.779 Base-Backbone interact. energy: -1.079 local terms energy: -142.966872 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -30.029 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -483.882815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.882815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.492253 (E_RNA) where: Base-Base interactions energy: -351.893 where: short stacking energy: -129.212 Base-Backbone interact. energy: -0.656 local terms energy: -132.943862 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -641.693804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.693804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.243595 (E_RNA) where: Base-Base interactions energy: -454.593 where: short stacking energy: -165.200 Base-Backbone interact. energy: -2.068 local terms energy: -185.582701 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 0.550 (S_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: 75 Temperature: 0.950000 Total energy: -618.274420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.274420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.526479 (E_RNA) where: Base-Base interactions energy: -430.531 where: short stacking energy: -166.854 Base-Backbone interact. energy: -2.168 local terms energy: -185.827158 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 0.252 (S_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: 75 Temperature: 1.000000 Total energy: -618.857190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.857190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.062043 (E_RNA) where: Base-Base interactions energy: -450.180 where: short stacking energy: -163.443 Base-Backbone interact. energy: -1.074 local terms energy: -167.807708 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 0.205 (S_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: 75 Temperature: 1.050000 Total energy: -584.314291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.314291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.609523 (E_RNA) where: Base-Base interactions energy: -416.621 where: short stacking energy: -164.198 Base-Backbone interact. energy: 0.647 local terms energy: -176.636288 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 8.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -610.773829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.773829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.187600 (E_RNA) where: Base-Base interactions energy: -458.905 where: short stacking energy: -163.893 Base-Backbone interact. energy: -1.182 local terms energy: -151.100911 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -554.844369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.844369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.715646 (E_RNA) where: Base-Base interactions energy: -396.424 where: short stacking energy: -149.851 Base-Backbone interact. energy: -0.961 local terms energy: -158.331211 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -545.660593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.660593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.445989 (E_RNA) where: Base-Base interactions energy: -386.641 where: short stacking energy: -151.940 Base-Backbone interact. energy: -0.348 local terms energy: -161.456157 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -510.480810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.480810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.985737 (E_RNA) where: Base-Base interactions energy: -364.794 where: short stacking energy: -134.535 Base-Backbone interact. energy: 2.267 local terms energy: -156.458519 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -32.060 Dist. restrs. and SS energy: 8.505 (S_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: 75 Temperature: 1.300000 Total energy: -482.569575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.569575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.512912 (E_RNA) where: Base-Base interactions energy: -359.052 where: short stacking energy: -130.097 Base-Backbone interact. energy: 0.033 local terms energy: -126.494172 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -473.528178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.528178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.117331 (E_RNA) where: Base-Base interactions energy: -343.914 where: short stacking energy: -136.242 Base-Backbone interact. energy: 0.023 local terms energy: -132.226964 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -662.481157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.481157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.156261 (E_RNA) where: Base-Base interactions energy: -476.472 where: short stacking energy: -180.253 Base-Backbone interact. energy: 2.824 local terms energy: -190.508509 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 1.675 (S_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: 76 Temperature: 0.950000 Total energy: -627.243376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.243376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.968431 (E_RNA) where: Base-Base interactions energy: -457.022 where: short stacking energy: -176.609 Base-Backbone interact. energy: -0.476 local terms energy: -170.470787 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 0.725 (S_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: 76 Temperature: 1.000000 Total energy: -625.477947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.477947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.218305 (E_RNA) where: Base-Base interactions energy: -451.813 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.908 local terms energy: -176.497464 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 3.740 (S_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: 76 Temperature: 1.050000 Total energy: -588.067299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.067299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.560925 (E_RNA) where: Base-Base interactions energy: -432.250 where: short stacking energy: -177.607 Base-Backbone interact. energy: 3.182 local terms energy: -163.492698 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -596.016599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.016599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.923006 (E_RNA) where: Base-Base interactions energy: -424.621 where: short stacking energy: -160.336 Base-Backbone interact. energy: -1.484 local terms energy: -170.818696 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -553.485885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.485885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.861579 (E_RNA) where: Base-Base interactions energy: -395.855 where: short stacking energy: -151.014 Base-Backbone interact. energy: -0.298 local terms energy: -159.708595 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -546.002764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.002764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.295342 (E_RNA) where: Base-Base interactions energy: -408.025 where: short stacking energy: -158.577 Base-Backbone interact. energy: -0.346 local terms energy: -138.924069 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -519.269677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.269677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.135735 (E_RNA) where: Base-Base interactions energy: -369.514 where: short stacking energy: -154.731 Base-Backbone interact. energy: -0.761 local terms energy: -150.860106 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 1.866 (S_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: 76 Temperature: 1.300000 Total energy: -501.457531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.457531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.667549 (E_RNA) where: Base-Base interactions energy: -348.963 where: short stacking energy: -140.109 Base-Backbone interact. energy: -0.495 local terms energy: -159.210296 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -473.656441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.656441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.355544 (E_RNA) where: Base-Base interactions energy: -362.217 where: short stacking energy: -128.642 Base-Backbone interact. energy: -0.316 local terms energy: -111.822568 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -658.252483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.252483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.837708 (E_RNA) where: Base-Base interactions energy: -467.912 where: short stacking energy: -177.507 Base-Backbone interact. energy: -2.402 local terms energy: -188.523785 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -620.475371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.475371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.161088 (E_RNA) where: Base-Base interactions energy: -450.763 where: short stacking energy: -157.708 Base-Backbone interact. energy: -1.132 local terms energy: -169.265776 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -595.355520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.355520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.953098 (E_RNA) where: Base-Base interactions energy: -418.738 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.213 local terms energy: -177.002463 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 0.598 (S_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: 77 Temperature: 1.050000 Total energy: -595.160907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.160907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.466371 (E_RNA) where: Base-Base interactions energy: -444.484 where: short stacking energy: -173.822 Base-Backbone interact. energy: -0.860 local terms energy: -155.122952 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -604.956820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.956820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.305618 (E_RNA) where: Base-Base interactions energy: -434.183 where: short stacking energy: -152.291 Base-Backbone interact. energy: -0.660 local terms energy: -171.463378 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -565.567248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.567248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.285007 (E_RNA) where: Base-Base interactions energy: -410.506 where: short stacking energy: -159.711 Base-Backbone interact. energy: 2.506 local terms energy: -159.285030 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -537.742815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.742815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.698118 (E_RNA) where: Base-Base interactions energy: -384.376 where: short stacking energy: -153.910 Base-Backbone interact. energy: -0.674 local terms energy: -154.648146 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 1.955 (S_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: 77 Temperature: 1.250000 Total energy: -529.504283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.504283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.383600 (E_RNA) where: Base-Base interactions energy: -386.370 where: short stacking energy: -146.370 Base-Backbone interact. energy: -0.146 local terms energy: -144.867996 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. 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: -485.221311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.221311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.871145 (E_RNA) where: Base-Base interactions energy: -357.884 where: short stacking energy: -132.756 Base-Backbone interact. energy: 0.873 local terms energy: -129.860360 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -460.012034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.012034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.735372 (E_RNA) where: Base-Base interactions energy: -327.697 where: short stacking energy: -113.909 Base-Backbone interact. energy: -1.303 local terms energy: -133.735223 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -30.268 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. 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: -646.808407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.808407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.972341 (E_RNA) where: Base-Base interactions energy: -462.406 where: short stacking energy: -171.026 Base-Backbone interact. energy: 0.111 local terms energy: -184.677306 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -641.416602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.416602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.018828 (E_RNA) where: Base-Base interactions energy: -462.092 where: short stacking energy: -169.587 Base-Backbone interact. energy: -2.459 local terms energy: -177.467136 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -591.472640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.472640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.126183 (E_RNA) where: Base-Base interactions energy: -428.902 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.821 local terms energy: -168.402545 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 6.654 (S_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: 78 Temperature: 1.050000 Total energy: -591.643102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.643102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.191082 (E_RNA) where: Base-Base interactions energy: -421.354 where: short stacking energy: -168.502 Base-Backbone interact. energy: 0.164 local terms energy: -171.000559 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -615.866849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.866849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.527451 (E_RNA) where: Base-Base interactions energy: -442.433 where: short stacking energy: -162.260 Base-Backbone interact. energy: 3.917 local terms energy: -178.011416 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -563.673331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.673331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.579247 (E_RNA) where: Base-Base interactions energy: -403.619 where: short stacking energy: -155.395 Base-Backbone interact. energy: 0.750 local terms energy: -161.709519 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.906 (S_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: 78 Temperature: 1.200000 Total energy: -521.767426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.767426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.849701 (E_RNA) where: Base-Base interactions energy: -363.196 where: short stacking energy: -142.852 Base-Backbone interact. energy: -1.557 local terms energy: -158.096794 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 1.082 (S_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: 78 Temperature: 1.250000 Total energy: -527.420569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.420569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.545013 (E_RNA) where: Base-Base interactions energy: -386.523 where: short stacking energy: -141.239 Base-Backbone interact. energy: 0.242 local terms energy: -144.264195 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. 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: -482.034228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.034228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.189598 (E_RNA) where: Base-Base interactions energy: -345.923 where: short stacking energy: -133.465 Base-Backbone interact. energy: -1.376 local terms energy: -138.891115 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -22.834 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -473.332867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.332867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.992334 (E_RNA) where: Base-Base interactions energy: -346.754 where: short stacking energy: -124.888 Base-Backbone interact. energy: -0.346 local terms energy: -127.892155 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. 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: -654.671388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.671388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.224444 (E_RNA) where: Base-Base interactions energy: -479.003 where: short stacking energy: -171.643 Base-Backbone interact. energy: -0.762 local terms energy: -175.460191 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -637.992705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.992705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.564223 (E_RNA) where: Base-Base interactions energy: -474.762 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.181 local terms energy: -163.621723 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -594.031370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.031370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.496681 (E_RNA) where: Base-Base interactions energy: -435.806 where: short stacking energy: -187.035 Base-Backbone interact. energy: -0.948 local terms energy: -161.742143 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 4.465 (S_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: 79 Temperature: 1.050000 Total energy: -601.391835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.391835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.001278 (E_RNA) where: Base-Base interactions energy: -425.098 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.587 local terms energy: -176.316260 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -581.485288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.485288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.408707 (E_RNA) where: Base-Base interactions energy: -413.589 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.262 local terms energy: -169.557889 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -555.740483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.740483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.804673 (E_RNA) where: Base-Base interactions energy: -408.814 where: short stacking energy: -172.839 Base-Backbone interact. energy: 0.156 local terms energy: -149.146652 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 2.064 (S_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: 79 Temperature: 1.200000 Total energy: -524.296870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.296870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.991866 (E_RNA) where: Base-Base interactions energy: -385.259 where: short stacking energy: -144.384 Base-Backbone interact. energy: -0.904 local terms energy: -142.828571 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -527.941930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.941930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.854894 (E_RNA) where: Base-Base interactions energy: -378.909 where: short stacking energy: -139.103 Base-Backbone interact. energy: -1.623 local terms energy: -148.322769 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -499.943885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.943885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.480723 (E_RNA) where: Base-Base interactions energy: -361.944 where: short stacking energy: -138.340 Base-Backbone interact. energy: 1.343 local terms energy: -149.879849 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 10.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -466.322915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.322915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.562018 (E_RNA) where: Base-Base interactions energy: -343.022 where: short stacking energy: -132.097 Base-Backbone interact. energy: 1.186 local terms energy: -127.725781 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 3.239 (S_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: 80 Temperature: 0.900000 Total energy: -650.793081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.793081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.088394 (E_RNA) where: Base-Base interactions energy: -480.844 where: short stacking energy: -175.347 Base-Backbone interact. energy: -1.454 local terms energy: -168.789678 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -654.167447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.167447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.448026 (E_RNA) where: Base-Base interactions energy: -475.085 where: short stacking energy: -173.934 Base-Backbone interact. energy: -1.606 local terms energy: -177.757503 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.281 (S_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: 80 Temperature: 1.000000 Total energy: -616.365064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.365064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.463585 (E_RNA) where: Base-Base interactions energy: -447.616 where: short stacking energy: -161.521 Base-Backbone interact. energy: 0.682 local terms energy: -171.529495 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -577.853600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.853600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.570321 (E_RNA) where: Base-Base interactions energy: -422.039 where: short stacking energy: -174.535 Base-Backbone interact. energy: -1.285 local terms energy: -163.246507 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 8.717 (S_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: 80 Temperature: 1.100000 Total energy: -572.585546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.585546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.333571 (E_RNA) where: Base-Base interactions energy: -411.487 where: short stacking energy: -168.553 Base-Backbone interact. energy: -0.703 local terms energy: -162.143240 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: 1.748 (S_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: 80 Temperature: 1.150000 Total energy: -582.833315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.833315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.030879 (E_RNA) where: Base-Base interactions energy: -420.220 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.428 local terms energy: -162.382891 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 0.198 (S_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: 80 Temperature: 1.200000 Total energy: -521.528592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.528592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.185269 (E_RNA) where: Base-Base interactions energy: -367.412 where: short stacking energy: -148.941 Base-Backbone interact. energy: -0.862 local terms energy: -154.911637 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 1.657 (S_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: 80 Temperature: 1.250000 Total energy: -527.396679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.396679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.317338 (E_RNA) where: Base-Base interactions energy: -378.377 where: short stacking energy: -156.472 Base-Backbone interact. energy: 0.327 local terms energy: -151.267198 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 1.921 (S_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: 80 Temperature: 1.300000 Total energy: -482.619023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.619023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.299938 (E_RNA) where: Base-Base interactions energy: -339.339 where: short stacking energy: -135.995 Base-Backbone interact. energy: -0.343 local terms energy: -144.618247 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -480.897545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.897545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.386365 (E_RNA) where: Base-Base interactions energy: -354.532 where: short stacking energy: -122.308 Base-Backbone interact. energy: -0.481 local terms energy: -130.372974 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 4.489 (S_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: 81 Temperature: 0.900000 Total energy: -642.239460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.239460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.558231 (E_RNA) where: Base-Base interactions energy: -457.821 where: short stacking energy: -161.049 Base-Backbone interact. energy: 0.921 local terms energy: -185.657259 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -648.032820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.032820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.102979 (E_RNA) where: Base-Base interactions energy: -478.255 where: short stacking energy: -172.608 Base-Backbone interact. energy: -0.703 local terms energy: -169.145136 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: 0.070 (S_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: 81 Temperature: 1.000000 Total energy: -623.960333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.960333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.295047 (E_RNA) where: Base-Base interactions energy: -452.116 where: short stacking energy: -160.901 Base-Backbone interact. energy: 0.531 local terms energy: -172.710110 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: 0.335 (S_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: 81 Temperature: 1.050000 Total energy: -597.482620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.482620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.270010 (E_RNA) where: Base-Base interactions energy: -436.334 where: short stacking energy: -165.332 Base-Backbone interact. energy: 3.366 local terms energy: -165.302252 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 0.787 (S_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: 81 Temperature: 1.100000 Total energy: -578.118020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.118020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.630622 (E_RNA) where: Base-Base interactions energy: -405.335 where: short stacking energy: -159.844 Base-Backbone interact. energy: -1.715 local terms energy: -173.579845 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 2.513 (S_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: 81 Temperature: 1.150000 Total energy: -571.405481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.405481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.313220 (E_RNA) where: Base-Base interactions energy: -414.181 where: short stacking energy: -157.942 Base-Backbone interact. energy: 0.098 local terms energy: -158.230443 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.908 (S_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: 81 Temperature: 1.200000 Total energy: -509.043151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.043151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.943278 (E_RNA) where: Base-Base interactions energy: -363.229 where: short stacking energy: -147.559 Base-Backbone interact. energy: 1.308 local terms energy: -151.022291 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 3.900 (S_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: 81 Temperature: 1.250000 Total energy: -518.379109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.379109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.968620 (E_RNA) where: Base-Base interactions energy: -379.072 where: short stacking energy: -149.277 Base-Backbone interact. energy: -0.693 local terms energy: -145.202869 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 6.590 (S_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: 81 Temperature: 1.300000 Total energy: -509.370426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.370426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.448268 (E_RNA) where: Base-Base interactions energy: -382.000 where: short stacking energy: -140.382 Base-Backbone interact. energy: 2.455 local terms energy: -130.903361 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -485.685711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.685711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.205215 (E_RNA) where: Base-Base interactions energy: -357.831 where: short stacking energy: -138.137 Base-Backbone interact. energy: 0.731 local terms energy: -133.104693 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -650.161816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.161816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.899777 (E_RNA) where: Base-Base interactions energy: -454.135 where: short stacking energy: -159.475 Base-Backbone interact. energy: -0.761 local terms energy: -196.003434 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -642.877698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.877698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.334694 (E_RNA) where: Base-Base interactions energy: -470.146 where: short stacking energy: -168.744 Base-Backbone interact. energy: -1.048 local terms energy: -172.140312 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 0.457 (S_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: 82 Temperature: 1.000000 Total energy: -625.071521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.071521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.045183 (E_RNA) where: Base-Base interactions energy: -455.375 where: short stacking energy: -176.195 Base-Backbone interact. energy: -1.813 local terms energy: -168.857177 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.974 (S_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: -582.035993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.035993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.939605 (E_RNA) where: Base-Base interactions energy: -414.312 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.909 local terms energy: -169.718091 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -581.142714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.142714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.737687 (E_RNA) where: Base-Base interactions energy: -419.199 where: short stacking energy: -169.866 Base-Backbone interact. energy: -1.459 local terms energy: -162.079779 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -560.996893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.996893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.402512 (E_RNA) where: Base-Base interactions energy: -411.015 where: short stacking energy: -165.074 Base-Backbone interact. energy: 0.278 local terms energy: -151.664967 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 1.406 (S_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: 82 Temperature: 1.200000 Total energy: -539.988199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.988199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.622739 (E_RNA) where: Base-Base interactions energy: -386.861 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.463 local terms energy: -153.298839 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 0.635 (S_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: 82 Temperature: 1.250000 Total energy: -498.149507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.149507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.939998 (E_RNA) where: Base-Base interactions energy: -363.474 where: short stacking energy: -133.546 Base-Backbone interact. energy: -0.121 local terms energy: -139.344528 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -30.958 Dist. restrs. and SS energy: 4.790 (S_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: 82 Temperature: 1.300000 Total energy: -512.233777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.233777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.367514 (E_RNA) where: Base-Base interactions energy: -368.992 where: short stacking energy: -135.327 Base-Backbone interact. energy: -1.105 local terms energy: -145.270447 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -484.906543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.906543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.691792 (E_RNA) where: Base-Base interactions energy: -350.406 where: short stacking energy: -136.047 Base-Backbone interact. energy: -0.097 local terms energy: -138.188292 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -648.679351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.679351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.761935 (E_RNA) where: Base-Base interactions energy: -462.438 where: short stacking energy: -172.243 Base-Backbone interact. energy: -1.707 local terms energy: -184.617031 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.083 (S_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: 83 Temperature: 0.950000 Total energy: -634.374038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.374038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.027472 (E_RNA) where: Base-Base interactions energy: -461.321 where: short stacking energy: -181.844 Base-Backbone interact. energy: -0.997 local terms energy: -174.710187 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: 2.653 (S_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: 83 Temperature: 1.000000 Total energy: -624.783429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.783429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.341077 (E_RNA) where: Base-Base interactions energy: -454.122 where: short stacking energy: -176.981 Base-Backbone interact. energy: -1.972 local terms energy: -169.247262 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -586.933508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.933508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.238549 (E_RNA) where: Base-Base interactions energy: -426.693 where: short stacking energy: -169.932 Base-Backbone interact. energy: -1.220 local terms energy: -163.325811 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 4.305 (S_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: -575.001924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.001924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.372506 (E_RNA) where: Base-Base interactions energy: -414.337 where: short stacking energy: -150.991 Base-Backbone interact. energy: 3.646 local terms energy: -165.680870 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -547.622550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.622550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.782799 (E_RNA) where: Base-Base interactions energy: -384.742 where: short stacking energy: -150.303 Base-Backbone interact. energy: -0.517 local terms energy: -163.523216 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -529.315222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.315222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.650750 (E_RNA) where: Base-Base interactions energy: -372.183 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.627 local terms energy: -158.840384 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: 2.336 (S_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: 83 Temperature: 1.250000 Total energy: -500.121325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.121325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.019433 (E_RNA) where: Base-Base interactions energy: -353.960 where: short stacking energy: -130.034 Base-Backbone interact. energy: 0.312 local terms energy: -148.371823 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -29.900 Dist. restrs. and SS energy: 1.898 (S_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: 83 Temperature: 1.300000 Total energy: -501.071229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.071229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.590665 (E_RNA) where: Base-Base interactions energy: -355.185 where: short stacking energy: -140.809 Base-Backbone interact. energy: -0.798 local terms energy: -146.606915 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -472.150224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.150224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.790761 (E_RNA) where: Base-Base interactions energy: -337.444 where: short stacking energy: -118.496 Base-Backbone interact. energy: -1.559 local terms energy: -136.787709 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 3.641 (S_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: 84 Temperature: 0.900000 Total energy: -644.046458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.046458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.422039 (E_RNA) where: Base-Base interactions energy: -463.244 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.881 local terms energy: -180.296705 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. 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: -633.826915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.826915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.348797 (E_RNA) where: Base-Base interactions energy: -454.017 where: short stacking energy: -164.613 Base-Backbone interact. energy: -1.051 local terms energy: -179.280086 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -632.205195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.205195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.579100 (E_RNA) where: Base-Base interactions energy: -453.576 where: short stacking energy: -168.066 Base-Backbone interact. energy: -2.269 local terms energy: -176.733436 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -597.757557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.757557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.832224 (E_RNA) where: Base-Base interactions energy: -415.834 where: short stacking energy: -161.586 Base-Backbone interact. energy: -1.855 local terms energy: -183.143238 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: 3.075 (S_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: 84 Temperature: 1.100000 Total energy: -567.745758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.745758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.428129 (E_RNA) where: Base-Base interactions energy: -399.535 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.747 local terms energy: -168.145677 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -560.208782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.208782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.136821 (E_RNA) where: Base-Base interactions energy: -405.035 where: short stacking energy: -161.332 Base-Backbone interact. energy: 4.605 local terms energy: -162.706089 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -524.458743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.458743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.931201 (E_RNA) where: Base-Base interactions energy: -366.753 where: short stacking energy: -146.706 Base-Backbone interact. energy: -0.172 local terms energy: -159.005802 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 1.472 (S_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: 84 Temperature: 1.250000 Total energy: -519.258591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.258591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.709776 (E_RNA) where: Base-Base interactions energy: -375.784 where: short stacking energy: -142.620 Base-Backbone interact. energy: -1.469 local terms energy: -142.456622 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -32.071 Dist. restrs. and SS energy: 0.451 (S_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: 84 Temperature: 1.300000 Total energy: -502.061982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.061982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.364839 (E_RNA) where: Base-Base interactions energy: -361.196 where: short stacking energy: -142.610 Base-Backbone interact. energy: -0.859 local terms energy: -141.309971 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 1.303 (S_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: 84 Temperature: 1.350000 Total energy: -477.084471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.084471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.583968 (E_RNA) where: Base-Base interactions energy: -344.026 where: short stacking energy: -122.502 Base-Backbone interact. energy: -2.040 local terms energy: -133.518550 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -18.659 Dist. restrs. and SS energy: 2.499 (S_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: 85 Temperature: 0.900000 Total energy: -646.576821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.576821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.195399 (E_RNA) where: Base-Base interactions energy: -468.720 where: short stacking energy: -176.127 Base-Backbone interact. energy: -0.708 local terms energy: -177.767880 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -643.621643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.621643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.723396 (E_RNA) where: Base-Base interactions energy: -470.466 where: short stacking energy: -165.169 Base-Backbone interact. energy: -2.295 local terms energy: -171.962214 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 1.102 (S_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: 85 Temperature: 1.000000 Total energy: -625.356506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.356506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.696689 (E_RNA) where: Base-Base interactions energy: -454.470 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.463 local terms energy: -170.763353 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 0.340 (S_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: 85 Temperature: 1.050000 Total energy: -578.541685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.541685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.128002 (E_RNA) where: Base-Base interactions energy: -416.895 where: short stacking energy: -155.300 Base-Backbone interact. energy: -1.091 local terms energy: -161.141966 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: 0.586 (S_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: 85 Temperature: 1.100000 Total energy: -579.915374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.915374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.719117 (E_RNA) where: Base-Base interactions energy: -409.978 where: short stacking energy: -169.244 Base-Backbone interact. energy: 1.189 local terms energy: -172.930126 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -560.620603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.620603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.087351 (E_RNA) where: Base-Base interactions energy: -402.676 where: short stacking energy: -157.829 Base-Backbone interact. energy: -0.984 local terms energy: -161.427050 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -538.397082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.397082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.018362 (E_RNA) where: Base-Base interactions energy: -373.773 where: short stacking energy: -137.893 Base-Backbone interact. energy: -0.548 local terms energy: -164.697299 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 0.621 (S_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: 85 Temperature: 1.250000 Total energy: -507.047282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.047282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.312918 (E_RNA) where: Base-Base interactions energy: -359.382 where: short stacking energy: -139.627 Base-Backbone interact. energy: 0.596 local terms energy: -150.526524 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: 2.266 (S_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: 85 Temperature: 1.300000 Total energy: -517.473345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.473345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.730212 (E_RNA) where: Base-Base interactions energy: -372.511 where: short stacking energy: -135.552 Base-Backbone interact. energy: -0.366 local terms energy: -145.853777 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 1.257 (S_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: 85 Temperature: 1.350000 Total energy: -462.282327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.282327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.298108 (E_RNA) where: Base-Base interactions energy: -342.766 where: short stacking energy: -135.675 Base-Backbone interact. energy: 0.818 local terms energy: -125.350841 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -18.697 Dist. restrs. and SS energy: 5.016 (S_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: 86 Temperature: 0.900000 Total energy: -669.202238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.202238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.742680 (E_RNA) where: Base-Base interactions energy: -477.326 where: short stacking energy: -177.627 Base-Backbone interact. energy: -0.157 local terms energy: -192.260331 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -620.446002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.446002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.638028 (E_RNA) where: Base-Base interactions energy: -450.711 where: short stacking energy: -161.617 Base-Backbone interact. energy: -3.843 local terms energy: -166.084505 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -605.885673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.885673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.620270 (E_RNA) where: Base-Base interactions energy: -417.697 where: short stacking energy: -169.219 Base-Backbone interact. energy: -1.183 local terms energy: -187.740316 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 0.735 (S_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: 86 Temperature: 1.050000 Total energy: -622.750017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.750017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.157358 (E_RNA) where: Base-Base interactions energy: -446.800 where: short stacking energy: -170.483 Base-Backbone interact. energy: -0.606 local terms energy: -175.750549 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -581.696444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.696444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.634591 (E_RNA) where: Base-Base interactions energy: -408.947 where: short stacking energy: -155.211 Base-Backbone interact. energy: -1.276 local terms energy: -175.411008 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. 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: -566.315510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.315510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.217757 (E_RNA) where: Base-Base interactions energy: -395.546 where: short stacking energy: -153.567 Base-Backbone interact. energy: -0.583 local terms energy: -171.089210 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -528.654027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.654027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.004902 (E_RNA) where: Base-Base interactions energy: -377.828 where: short stacking energy: -141.975 Base-Backbone interact. energy: -0.387 local terms energy: -151.790475 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 1.351 (S_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: 86 Temperature: 1.250000 Total energy: -523.708705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.708705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.565500 (E_RNA) where: Base-Base interactions energy: -372.948 where: short stacking energy: -140.816 Base-Backbone interact. energy: 0.020 local terms energy: -151.637945 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: 0.857 (S_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: 86 Temperature: 1.300000 Total energy: -492.104943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.104943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.108004 (E_RNA) where: Base-Base interactions energy: -364.500 where: short stacking energy: -139.614 Base-Backbone interact. energy: -1.353 local terms energy: -129.254476 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -32.426 Dist. restrs. and SS energy: 3.003 (S_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: 86 Temperature: 1.350000 Total energy: -504.106859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.106859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.012804 (E_RNA) where: Base-Base interactions energy: -359.056 where: short stacking energy: -140.600 Base-Backbone interact. energy: 0.300 local terms energy: -147.256586 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -30.959 Dist. restrs. and SS energy: 1.906 (S_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: 87 Temperature: 0.900000 Total energy: -640.799783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.799783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.749075 (E_RNA) where: Base-Base interactions energy: -464.631 where: short stacking energy: -178.942 Base-Backbone interact. energy: -1.604 local terms energy: -176.513461 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 1.949 (S_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: 87 Temperature: 0.950000 Total energy: -616.267747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.267747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.191896 (E_RNA) where: Base-Base interactions energy: -442.879 where: short stacking energy: -170.084 Base-Backbone interact. energy: 1.799 local terms energy: -176.112517 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -625.218482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.218482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.585151 (E_RNA) where: Base-Base interactions energy: -461.627 where: short stacking energy: -170.259 Base-Backbone interact. energy: 3.435 local terms energy: -167.393927 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 0.367 (S_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: 87 Temperature: 1.050000 Total energy: -619.116316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.116316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.579334 (E_RNA) where: Base-Base interactions energy: -436.803 where: short stacking energy: -176.282 Base-Backbone interact. energy: -1.937 local terms energy: -183.840186 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -594.334966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.334966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.953587 (E_RNA) where: Base-Base interactions energy: -419.071 where: short stacking energy: -182.667 Base-Backbone interact. energy: -1.016 local terms energy: -181.866671 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -557.498091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.498091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.903283 (E_RNA) where: Base-Base interactions energy: -385.442 where: short stacking energy: -151.785 Base-Backbone interact. energy: -0.562 local terms energy: -172.899379 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -530.404555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.404555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.707876 (E_RNA) where: Base-Base interactions energy: -386.916 where: short stacking energy: -149.572 Base-Backbone interact. energy: -0.292 local terms energy: -148.499789 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 5.303 (S_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: 87 Temperature: 1.250000 Total energy: -522.232265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.232265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.160092 (E_RNA) where: Base-Base interactions energy: -378.972 where: short stacking energy: -145.364 Base-Backbone interact. energy: -1.072 local terms energy: -143.115914 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -28.121 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -512.892721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.892721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.680943 (E_RNA) where: Base-Base interactions energy: -373.916 where: short stacking energy: -146.169 Base-Backbone interact. energy: -0.518 local terms energy: -141.247198 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 2.788 (S_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: 87 Temperature: 1.350000 Total energy: -494.345719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.345719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.360691 (E_RNA) where: Base-Base interactions energy: -375.736 where: short stacking energy: -143.467 Base-Backbone interact. energy: -0.675 local terms energy: -120.949637 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 3.015 (S_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: 88 Temperature: 0.900000 Total energy: -642.945215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.945215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.056885 (E_RNA) where: Base-Base interactions energy: -456.489 where: short stacking energy: -175.417 Base-Backbone interact. energy: -0.564 local terms energy: -187.003451 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 1.112 (S_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: 88 Temperature: 0.950000 Total energy: -635.720850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.720850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.011863 (E_RNA) where: Base-Base interactions energy: -465.878 where: short stacking energy: -179.370 Base-Backbone interact. energy: -1.361 local terms energy: -168.773322 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.291 (S_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: 88 Temperature: 1.000000 Total energy: -610.964085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.964085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.029642 (E_RNA) where: Base-Base interactions energy: -442.929 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.431 local terms energy: -168.669402 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -613.301036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.301036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.846287 (E_RNA) where: Base-Base interactions energy: -445.501 where: short stacking energy: -157.015 Base-Backbone interact. energy: -0.979 local terms energy: -167.366422 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.545 (S_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: 88 Temperature: 1.100000 Total energy: -567.962939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.962939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.406484 (E_RNA) where: Base-Base interactions energy: -412.096 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.425 local terms energy: -160.885866 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -566.290268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.290268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.227973 (E_RNA) where: Base-Base interactions energy: -407.355 where: short stacking energy: -158.899 Base-Backbone interact. energy: 2.305 local terms energy: -165.178094 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -518.379424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.379424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.371859 (E_RNA) where: Base-Base interactions energy: -381.222 where: short stacking energy: -138.462 Base-Backbone interact. energy: -1.568 local terms energy: -137.581454 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -523.016997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.016997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.854717 (E_RNA) where: Base-Base interactions energy: -373.535 where: short stacking energy: -137.991 Base-Backbone interact. energy: 0.003 local terms energy: -153.323645 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -500.863796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.863796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.251110 (E_RNA) where: Base-Base interactions energy: -362.310 where: short stacking energy: -140.547 Base-Backbone interact. energy: 1.005 local terms energy: -148.945719 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 9.387 (S_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: 88 Temperature: 1.350000 Total energy: -510.716424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.716424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.715336 (E_RNA) where: Base-Base interactions energy: -366.498 where: short stacking energy: -144.784 Base-Backbone interact. energy: -0.543 local terms energy: -146.675148 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 2.999 (S_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: 89 Temperature: 0.900000 Total energy: -652.410372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.410372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.795053 (E_RNA) where: Base-Base interactions energy: -477.902 where: short stacking energy: -176.114 Base-Backbone interact. energy: -1.631 local terms energy: -173.261683 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -645.936483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.936483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.346580 (E_RNA) where: Base-Base interactions energy: -469.317 where: short stacking energy: -171.482 Base-Backbone interact. energy: -1.055 local terms energy: -175.974565 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -635.439565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.439565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.742251 (E_RNA) where: Base-Base interactions energy: -460.290 where: short stacking energy: -171.966 Base-Backbone interact. energy: -1.543 local terms energy: -173.908863 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -621.758490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.758490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.098254 (E_RNA) where: Base-Base interactions energy: -436.932 where: short stacking energy: -162.909 Base-Backbone interact. energy: 0.459 local terms energy: -186.624591 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -595.085091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.085091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.137470 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -169.234 Base-Backbone interact. energy: -0.775 local terms energy: -166.986633 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -520.171613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.171613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.666127 (E_RNA) where: Base-Base interactions energy: -372.643 where: short stacking energy: -147.764 Base-Backbone interact. energy: -1.754 local terms energy: -147.268421 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -31.823 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -562.236280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.236280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.435097 (E_RNA) where: Base-Base interactions energy: -403.558 where: short stacking energy: -156.080 Base-Backbone interact. energy: -0.646 local terms energy: -159.231710 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -525.417210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.417210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.147102 (E_RNA) where: Base-Base interactions energy: -371.815 where: short stacking energy: -136.732 Base-Backbone interact. energy: 2.925 local terms energy: -163.256988 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 6.730 (S_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: 89 Temperature: 1.300000 Total energy: -487.556292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.556292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.171602 (E_RNA) where: Base-Base interactions energy: -354.423 where: short stacking energy: -133.923 Base-Backbone interact. energy: 2.190 local terms energy: -145.938693 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 10.615 (S_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: 89 Temperature: 1.350000 Total energy: -496.764536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.764536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.719200 (E_RNA) where: Base-Base interactions energy: -368.821 where: short stacking energy: -137.885 Base-Backbone interact. energy: -1.072 local terms energy: -127.826877 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 0.955 (S_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: 90 Temperature: 0.900000 Total energy: -663.971057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.971057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.046281 (E_RNA) where: Base-Base interactions energy: -472.514 where: short stacking energy: -180.577 Base-Backbone interact. energy: -0.494 local terms energy: -191.038392 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. 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: -639.154965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.154965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.929225 (E_RNA) where: Base-Base interactions energy: -451.267 where: short stacking energy: -172.564 Base-Backbone interact. energy: -1.923 local terms energy: -186.738607 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -627.805472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.805472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.312088 (E_RNA) where: Base-Base interactions energy: -454.764 where: short stacking energy: -170.018 Base-Backbone interact. energy: -2.432 local terms energy: -171.116477 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 0.507 (S_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: 90 Temperature: 1.050000 Total energy: -616.434146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.434146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.674683 (E_RNA) where: Base-Base interactions energy: -444.040 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.838 local terms energy: -172.797059 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 1.241 (S_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: 90 Temperature: 1.100000 Total energy: -567.582288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.582288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.756329 (E_RNA) where: Base-Base interactions energy: -420.417 where: short stacking energy: -151.393 Base-Backbone interact. energy: -1.000 local terms energy: -148.338863 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -547.765761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.765761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.391033 (E_RNA) where: Base-Base interactions energy: -409.503 where: short stacking energy: -152.229 Base-Backbone interact. energy: -0.713 local terms energy: -138.175130 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 0.625 (S_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: 90 Temperature: 1.200000 Total energy: -553.496152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.496152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.605843 (E_RNA) where: Base-Base interactions energy: -392.820 where: short stacking energy: -153.769 Base-Backbone interact. energy: -1.697 local terms energy: -164.088708 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -531.818531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.818531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.626092 (E_RNA) where: Base-Base interactions energy: -388.348 where: short stacking energy: -154.919 Base-Backbone interact. energy: -1.685 local terms energy: -144.592338 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -522.349276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.349276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.222341 (E_RNA) where: Base-Base interactions energy: -360.265 where: short stacking energy: -140.830 Base-Backbone interact. energy: -1.235 local terms energy: -162.721942 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 1.873 (S_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: -495.262962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.262962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.534621 (E_RNA) where: Base-Base interactions energy: -361.569 where: short stacking energy: -137.095 Base-Backbone interact. energy: 2.649 local terms energy: -139.614139 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 3.272 (S_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: 91 Temperature: 0.900000 Total energy: -641.370420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.370420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.604012 (E_RNA) where: Base-Base interactions energy: -463.771 where: short stacking energy: -172.255 Base-Backbone interact. energy: -1.217 local terms energy: -176.615746 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. 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: -628.658663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.658663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.284697 (E_RNA) where: Base-Base interactions energy: -456.831 where: short stacking energy: -170.829 Base-Backbone interact. energy: 1.554 local terms energy: -174.007603 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -607.058187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.058187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.719300 (E_RNA) where: Base-Base interactions energy: -429.381 where: short stacking energy: -158.559 Base-Backbone interact. energy: 0.169 local terms energy: -178.507084 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -566.587990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.587990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.206264 (E_RNA) where: Base-Base interactions energy: -400.908 where: short stacking energy: -154.761 Base-Backbone interact. energy: -2.049 local terms energy: -170.249766 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 6.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -565.033435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.033435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.925316 (E_RNA) where: Base-Base interactions energy: -414.266 where: short stacking energy: -162.470 Base-Backbone interact. energy: -2.622 local terms energy: -150.038126 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 1.892 (S_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: 91 Temperature: 1.150000 Total energy: -551.955558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.955558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.900031 (E_RNA) where: Base-Base interactions energy: -386.387 where: short stacking energy: -148.544 Base-Backbone interact. energy: -2.013 local terms energy: -164.499989 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -542.261033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.261033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.166116 (E_RNA) where: Base-Base interactions energy: -409.407 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.615 local terms energy: -138.144147 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -546.575883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.575883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.014979 (E_RNA) where: Base-Base interactions energy: -398.183 where: short stacking energy: -152.688 Base-Backbone interact. energy: 1.591 local terms energy: -156.422645 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 6.439 (S_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: 91 Temperature: 1.300000 Total energy: -507.817237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.817237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.467470 (E_RNA) where: Base-Base interactions energy: -367.868 where: short stacking energy: -148.953 Base-Backbone interact. energy: 0.680 local terms energy: -143.279865 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 2.650 (S_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: -537.914193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.914193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.405187 (E_RNA) where: Base-Base interactions energy: -386.426 where: short stacking energy: -154.316 Base-Backbone interact. energy: 1.444 local terms energy: -157.423538 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -644.579455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.579455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.151744 (E_RNA) where: Base-Base interactions energy: -460.769 where: short stacking energy: -171.344 Base-Backbone interact. energy: -0.218 local terms energy: -184.164553 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -633.759521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.759521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.219830 (E_RNA) where: Base-Base interactions energy: -452.911 where: short stacking energy: -167.699 Base-Backbone interact. energy: -1.183 local terms energy: -182.125665 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -606.383887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.383887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.811060 (E_RNA) where: Base-Base interactions energy: -439.646 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.955 local terms energy: -166.210089 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -587.209970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.209970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.731122 (E_RNA) where: Base-Base interactions energy: -421.304 where: short stacking energy: -165.292 Base-Backbone interact. energy: -1.430 local terms energy: -165.997503 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -45.721 Dist. restrs. and SS energy: 1.521 (S_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: 92 Temperature: 1.100000 Total energy: -565.144029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.144029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.365649 (E_RNA) where: Base-Base interactions energy: -399.527 where: short stacking energy: -153.592 Base-Backbone interact. energy: -0.264 local terms energy: -166.575121 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -565.362622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.362622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.441855 (E_RNA) where: Base-Base interactions energy: -407.499 where: short stacking energy: -153.056 Base-Backbone interact. energy: -0.681 local terms energy: -158.261713 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -545.550692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.550692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.564313 (E_RNA) where: Base-Base interactions energy: -388.278 where: short stacking energy: -152.826 Base-Backbone interact. energy: -0.057 local terms energy: -158.229672 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 1.014 (S_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: 92 Temperature: 1.250000 Total energy: -519.935950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.935950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.780168 (E_RNA) where: Base-Base interactions energy: -367.624 where: short stacking energy: -144.715 Base-Backbone interact. energy: 0.703 local terms energy: -154.858736 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: 1.844 (S_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: 92 Temperature: 1.300000 Total energy: -525.973646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.973646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.894456 (E_RNA) where: Base-Base interactions energy: -391.423 where: short stacking energy: -157.543 Base-Backbone interact. energy: -0.520 local terms energy: -135.951756 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 1.921 (S_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: -493.353400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.353400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.143297 (E_RNA) where: Base-Base interactions energy: -354.462 where: short stacking energy: -133.503 Base-Backbone interact. energy: -0.446 local terms energy: -140.235520 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -642.620557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.620557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.497030 (E_RNA) where: Base-Base interactions energy: -462.088 where: short stacking energy: -176.392 Base-Backbone interact. energy: -1.513 local terms energy: -179.895893 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -614.376951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.376951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.738986 (E_RNA) where: Base-Base interactions energy: -438.039 where: short stacking energy: -158.843 Base-Backbone interact. energy: -2.841 local terms energy: -173.858553 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 0.362 (S_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: 93 Temperature: 1.000000 Total energy: -623.030684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.030684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.245779 (E_RNA) where: Base-Base interactions energy: -451.921 where: short stacking energy: -174.954 Base-Backbone interact. energy: 0.030 local terms energy: -172.354146 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -592.412728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.412728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.089203 (E_RNA) where: Base-Base interactions energy: -426.173 where: short stacking energy: -160.032 Base-Backbone interact. energy: -1.419 local terms energy: -165.497468 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.676 (S_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: 93 Temperature: 1.100000 Total energy: -569.102993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.102993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.268207 (E_RNA) where: Base-Base interactions energy: -407.810 where: short stacking energy: -161.949 Base-Backbone interact. energy: 0.180 local terms energy: -164.637672 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -555.359167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.359167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.977295 (E_RNA) where: Base-Base interactions energy: -395.149 where: short stacking energy: -135.466 Base-Backbone interact. energy: 2.802 local terms energy: -164.630865 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -31.823 Dist. restrs. and SS energy: 1.618 (S_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: 93 Temperature: 1.200000 Total energy: -564.525759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.525759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.821553 (E_RNA) where: Base-Base interactions energy: -418.752 where: short stacking energy: -158.421 Base-Backbone interact. energy: -0.694 local terms energy: -146.375943 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -540.839104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.839104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.337904 (E_RNA) where: Base-Base interactions energy: -390.650 where: short stacking energy: -153.296 Base-Backbone interact. energy: 0.734 local terms energy: -151.421394 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 0.499 (S_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: 93 Temperature: 1.300000 Total energy: -486.321852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.321852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.399666 (E_RNA) where: Base-Base interactions energy: -340.943 where: short stacking energy: -140.907 Base-Backbone interact. energy: -1.190 local terms energy: -145.266222 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 1.078 (S_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: -499.891542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.891542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.278814 (E_RNA) where: Base-Base interactions energy: -366.043 where: short stacking energy: -146.415 Base-Backbone interact. energy: -0.080 local terms energy: -135.155530 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -32.907 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -628.777295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.777295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.064175 (E_RNA) where: Base-Base interactions energy: -438.713 where: short stacking energy: -165.154 Base-Backbone interact. energy: 0.037 local terms energy: -190.387858 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -634.477288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.477288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.275306 (E_RNA) where: Base-Base interactions energy: -459.601 where: short stacking energy: -171.421 Base-Backbone interact. energy: 0.078 local terms energy: -175.753084 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 0.798 (S_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: 94 Temperature: 1.000000 Total energy: -628.710410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.710410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.295397 (E_RNA) where: Base-Base interactions energy: -455.976 where: short stacking energy: -179.984 Base-Backbone interact. energy: -0.942 local terms energy: -172.376562 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.585 (S_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: 94 Temperature: 1.050000 Total energy: -617.330027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.330027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.992849 (E_RNA) where: Base-Base interactions energy: -445.547 where: short stacking energy: -166.597 Base-Backbone interact. energy: -0.245 local terms energy: -172.201418 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.663 (S_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: 94 Temperature: 1.100000 Total energy: -567.201073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.201073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.770512 (E_RNA) where: Base-Base interactions energy: -390.890 where: short stacking energy: -151.780 Base-Backbone interact. energy: 0.636 local terms energy: -177.516538 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -552.459699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.459699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.104822 (E_RNA) where: Base-Base interactions energy: -399.605 where: short stacking energy: -155.416 Base-Backbone interact. energy: -1.378 local terms energy: -152.121656 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -545.935055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.935055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.450118 (E_RNA) where: Base-Base interactions energy: -386.199 where: short stacking energy: -155.659 Base-Backbone interact. energy: 0.833 local terms energy: -162.084928 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -526.880814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.880814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.539537 (E_RNA) where: Base-Base interactions energy: -368.117 where: short stacking energy: -136.824 Base-Backbone interact. energy: -1.916 local terms energy: -157.505954 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 0.659 (S_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: 94 Temperature: 1.300000 Total energy: -502.290752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.290752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.100240 (E_RNA) where: Base-Base interactions energy: -373.993 where: short stacking energy: -141.996 Base-Backbone interact. energy: 0.253 local terms energy: -133.359692 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -31.099 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -475.731730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.731730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.906919 (E_RNA) where: Base-Base interactions energy: -356.271 where: short stacking energy: -139.543 Base-Backbone interact. energy: 1.282 local terms energy: -123.917891 where: bonds (distance) C4'-P energy: -6.898 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -624.280810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.280810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.395374 (E_RNA) where: Base-Base interactions energy: -453.786 where: short stacking energy: -163.543 Base-Backbone interact. energy: -2.026 local terms energy: -168.583590 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 0.115 (S_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: 95 Temperature: 0.950000 Total energy: -636.276150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.276150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.840825 (E_RNA) where: Base-Base interactions energy: -451.205 where: short stacking energy: -164.531 Base-Backbone interact. energy: -1.385 local terms energy: -184.251016 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: 0.565 (S_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: 95 Temperature: 1.000000 Total energy: -615.797046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.797046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.349988 (E_RNA) where: Base-Base interactions energy: -450.249 where: short stacking energy: -167.321 Base-Backbone interact. energy: -1.004 local terms energy: -166.096927 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 1.553 (S_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: 95 Temperature: 1.050000 Total energy: -605.518348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.518348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.922032 (E_RNA) where: Base-Base interactions energy: -443.754 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.503 local terms energy: -161.664619 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: 0.404 (S_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: 95 Temperature: 1.100000 Total energy: -567.009827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.009827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.721897 (E_RNA) where: Base-Base interactions energy: -417.448 where: short stacking energy: -173.925 Base-Backbone interact. energy: 1.271 local terms energy: -156.544807 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -554.919466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.919466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.580791 (E_RNA) where: Base-Base interactions energy: -400.022 where: short stacking energy: -151.180 Base-Backbone interact. energy: -1.040 local terms energy: -154.518822 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -512.118560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.118560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.743303 (E_RNA) where: Base-Base interactions energy: -363.422 where: short stacking energy: -145.491 Base-Backbone interact. energy: -2.290 local terms energy: -148.031971 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 1.625 (S_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: 95 Temperature: 1.250000 Total energy: -511.126662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.126662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.074918 (E_RNA) where: Base-Base interactions energy: -369.944 where: short stacking energy: -160.335 Base-Backbone interact. energy: -1.235 local terms energy: -143.896347 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -491.260358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.260358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.427513 (E_RNA) where: Base-Base interactions energy: -357.574 where: short stacking energy: -132.019 Base-Backbone interact. energy: -0.100 local terms energy: -134.752995 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -472.001984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.001984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.167959 (E_RNA) where: Base-Base interactions energy: -327.768 where: short stacking energy: -129.193 Base-Backbone interact. energy: -1.260 local terms energy: -145.139376 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -30.139 Dist. restrs. and SS energy: 2.166 (S_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: 96 Temperature: 0.900000 Total energy: -650.369438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.369438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.990054 (E_RNA) where: Base-Base interactions energy: -471.211 where: short stacking energy: -178.990 Base-Backbone interact. energy: -2.068 local terms energy: -181.710665 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -625.125357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.125357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.544099 (E_RNA) where: Base-Base interactions energy: -443.857 where: short stacking energy: -166.006 Base-Backbone interact. energy: -2.099 local terms energy: -179.587770 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -607.895362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.895362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.549063 (E_RNA) where: Base-Base interactions energy: -433.556 where: short stacking energy: -147.988 Base-Backbone interact. energy: -1.377 local terms energy: -173.616283 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 0.654 (S_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: 96 Temperature: 1.050000 Total energy: -609.181984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.181984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.910863 (E_RNA) where: Base-Base interactions energy: -434.160 where: short stacking energy: -160.137 Base-Backbone interact. energy: -1.295 local terms energy: -174.455863 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -548.625421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.625421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.206118 (E_RNA) where: Base-Base interactions energy: -395.693 where: short stacking energy: -156.890 Base-Backbone interact. energy: -1.122 local terms energy: -152.390760 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 0.581 (S_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: 96 Temperature: 1.150000 Total energy: -565.886230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.886230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.226970 (E_RNA) where: Base-Base interactions energy: -399.796 where: short stacking energy: -158.909 Base-Backbone interact. energy: -1.360 local terms energy: -167.070886 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 2.341 (S_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: 96 Temperature: 1.200000 Total energy: -530.384372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.384372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.847384 (E_RNA) where: Base-Base interactions energy: -378.881 where: short stacking energy: -141.116 Base-Backbone interact. energy: -1.121 local terms energy: -150.845460 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 0.463 (S_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: -523.136587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.136587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.715893 (E_RNA) where: Base-Base interactions energy: -378.089 where: short stacking energy: -153.596 Base-Backbone interact. energy: -0.746 local terms energy: -146.880853 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 2.579 (S_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: 96 Temperature: 1.300000 Total energy: -494.544007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.544007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.008077 (E_RNA) where: Base-Base interactions energy: -350.104 where: short stacking energy: -129.823 Base-Backbone interact. energy: -0.804 local terms energy: -146.099229 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -28.503 Dist. restrs. and SS energy: 2.464 (S_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: 96 Temperature: 1.350000 Total energy: -493.607872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.607872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.670656 (E_RNA) where: Base-Base interactions energy: -354.072 where: short stacking energy: -138.640 Base-Backbone interact. energy: 1.418 local terms energy: -145.016979 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 4.063 (S_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: 97 Temperature: 0.900000 Total energy: -659.612160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.612160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.250185 (E_RNA) where: Base-Base interactions energy: -481.668 where: short stacking energy: -179.913 Base-Backbone interact. energy: -0.840 local terms energy: -177.742147 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -646.681086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.681086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.459667 (E_RNA) where: Base-Base interactions energy: -460.508 where: short stacking energy: -174.337 Base-Backbone interact. energy: -1.482 local terms energy: -186.469520 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -616.012092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.012092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.529894 (E_RNA) where: Base-Base interactions energy: -445.320 where: short stacking energy: -169.130 Base-Backbone interact. energy: 1.206 local terms energy: -172.415191 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 0.518 (S_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: 97 Temperature: 1.050000 Total energy: -576.639416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.639416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.762086 (E_RNA) where: Base-Base interactions energy: -410.166 where: short stacking energy: -161.699 Base-Backbone interact. energy: 0.721 local terms energy: -168.317638 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -604.794645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.794645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.248821 (E_RNA) where: Base-Base interactions energy: -435.790 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.189 local terms energy: -169.269322 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -536.994098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.994098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.960534 (E_RNA) where: Base-Base interactions energy: -373.945 where: short stacking energy: -140.999 Base-Backbone interact. energy: -1.399 local terms energy: -163.616267 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 1.966 (S_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: 97 Temperature: 1.200000 Total energy: -540.813314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.813314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.909810 (E_RNA) where: Base-Base interactions energy: -397.927 where: short stacking energy: -159.604 Base-Backbone interact. energy: 0.034 local terms energy: -144.016924 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 1.096 (S_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: 97 Temperature: 1.250000 Total energy: -514.758460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.758460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.519865 (E_RNA) where: Base-Base interactions energy: -370.618 where: short stacking energy: -141.234 Base-Backbone interact. energy: -1.240 local terms energy: -143.662458 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 0.761 (S_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: 97 Temperature: 1.300000 Total energy: -492.661170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.661170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.037077 (E_RNA) where: Base-Base interactions energy: -355.029 where: short stacking energy: -145.898 Base-Backbone interact. energy: -0.618 local terms energy: -141.390672 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 4.376 (S_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: 97 Temperature: 1.350000 Total energy: -490.654799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.654799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.158743 (E_RNA) where: Base-Base interactions energy: -345.408 where: short stacking energy: -139.323 Base-Backbone interact. energy: -2.652 local terms energy: -149.098611 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 6.504 (S_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: 98 Temperature: 0.900000 Total energy: -650.650977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.650977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.082577 (E_RNA) where: Base-Base interactions energy: -477.037 where: short stacking energy: -175.678 Base-Backbone interact. energy: -2.046 local terms energy: -171.999026 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -649.267244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.267244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.694291 (E_RNA) where: Base-Base interactions energy: -466.511 where: short stacking energy: -165.410 Base-Backbone interact. energy: 1.173 local terms energy: -184.355910 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -615.312100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.312100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.783970 (E_RNA) where: Base-Base interactions energy: -452.990 where: short stacking energy: -169.784 Base-Backbone interact. energy: 0.384 local terms energy: -167.178090 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 4.472 (S_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: 98 Temperature: 1.050000 Total energy: -563.878493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.878493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.039346 (E_RNA) where: Base-Base interactions energy: -409.754 where: short stacking energy: -155.338 Base-Backbone interact. energy: 1.115 local terms energy: -156.400195 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -615.894465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.894465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.372473 (E_RNA) where: Base-Base interactions energy: -459.071 where: short stacking energy: -171.024 Base-Backbone interact. energy: 0.099 local terms energy: -157.400537 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -545.790441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.790441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.099973 (E_RNA) where: Base-Base interactions energy: -381.727 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.994 local terms energy: -164.379284 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -523.775553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.775553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.082549 (E_RNA) where: Base-Base interactions energy: -371.258 where: short stacking energy: -142.128 Base-Backbone interact. energy: 0.141 local terms energy: -153.965141 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -31.582 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -542.341144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.341144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.076502 (E_RNA) where: Base-Base interactions energy: -385.986 where: short stacking energy: -152.197 Base-Backbone interact. energy: -0.405 local terms energy: -156.685782 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: 0.735 (S_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: 98 Temperature: 1.300000 Total energy: -519.491257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.491257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.086961 (E_RNA) where: Base-Base interactions energy: -354.197 where: short stacking energy: -145.686 Base-Backbone interact. energy: -0.384 local terms energy: -166.506026 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -472.630541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.630541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.356982 (E_RNA) where: Base-Base interactions energy: -339.119 where: short stacking energy: -117.699 Base-Backbone interact. energy: -0.590 local terms energy: -135.648417 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 2.726 (S_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: 99 Temperature: 0.900000 Total energy: -644.408443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.408443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.980677 (E_RNA) where: Base-Base interactions energy: -461.023 where: short stacking energy: -167.286 Base-Backbone interact. energy: 0.615 local terms energy: -185.572338 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -637.237934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.237934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.627673 (E_RNA) where: Base-Base interactions energy: -455.689 where: short stacking energy: -171.821 Base-Backbone interact. energy: 0.087 local terms energy: -182.025282 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -620.684282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.684282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.183655 (E_RNA) where: Base-Base interactions energy: -455.127 where: short stacking energy: -158.356 Base-Backbone interact. energy: 1.649 local terms energy: -167.705396 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -43.403 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -614.548085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.548085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.397201 (E_RNA) where: Base-Base interactions energy: -442.936 where: short stacking energy: -172.807 Base-Backbone interact. energy: -1.954 local terms energy: -172.507666 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -553.386174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.386174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.017938 (E_RNA) where: Base-Base interactions energy: -400.756 where: short stacking energy: -146.710 Base-Backbone interact. energy: -1.239 local terms energy: -152.022907 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -550.186548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.186548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.801508 (E_RNA) where: Base-Base interactions energy: -384.113 where: short stacking energy: -157.381 Base-Backbone interact. energy: 0.535 local terms energy: -168.223493 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -529.876895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.876895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.919813 (E_RNA) where: Base-Base interactions energy: -381.388 where: short stacking energy: -150.818 Base-Backbone interact. energy: 0.513 local terms energy: -150.044677 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 1.043 (S_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: 99 Temperature: 1.250000 Total energy: -513.667440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.667440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.944861 (E_RNA) where: Base-Base interactions energy: -379.950 where: short stacking energy: -146.043 Base-Backbone interact. energy: -1.283 local terms energy: -135.711596 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -31.078 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -522.079177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.079177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.924501 (E_RNA) where: Base-Base interactions energy: -385.114 where: short stacking energy: -157.928 Base-Backbone interact. energy: -1.422 local terms energy: -136.388919 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -494.520000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.520000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.227886 (E_RNA) where: Base-Base interactions energy: -348.354 where: short stacking energy: -122.177 Base-Backbone interact. energy: -0.923 local terms energy: -154.950934 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: 9.708 (S_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: 100 Temperature: 0.900000 Total energy: -641.010111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.010111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.823417 (E_RNA) where: Base-Base interactions energy: -459.617 where: short stacking energy: -168.726 Base-Backbone interact. energy: -1.126 local terms energy: -181.080745 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -634.502030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.502030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.815522 (E_RNA) where: Base-Base interactions energy: -464.465 where: short stacking energy: -170.387 Base-Backbone interact. energy: -2.328 local terms energy: -172.023407 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 4.313 (S_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: 100 Temperature: 1.000000 Total energy: -629.165098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.165098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.353887 (E_RNA) where: Base-Base interactions energy: -452.087 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.076 local terms energy: -177.191229 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 0.189 (S_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: 100 Temperature: 1.050000 Total energy: -612.047013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.047013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.526744 (E_RNA) where: Base-Base interactions energy: -443.739 where: short stacking energy: -164.792 Base-Backbone interact. energy: -1.349 local terms energy: -169.438686 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -547.958827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.958827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.373770 (E_RNA) where: Base-Base interactions energy: -392.928 where: short stacking energy: -139.778 Base-Backbone interact. energy: -0.945 local terms energy: -154.500972 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -550.576662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.576662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.967192 (E_RNA) where: Base-Base interactions energy: -373.955 where: short stacking energy: -155.126 Base-Backbone interact. energy: -1.347 local terms energy: -176.665858 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 1.391 (S_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: 100 Temperature: 1.200000 Total energy: -551.050095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.050095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.917553 (E_RNA) where: Base-Base interactions energy: -387.741 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.711 local terms energy: -163.465759 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 0.867 (S_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: 100 Temperature: 1.250000 Total energy: -527.991459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.991459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.746291 (E_RNA) where: Base-Base interactions energy: -381.498 where: short stacking energy: -141.958 Base-Backbone interact. energy: -0.399 local terms energy: -146.848776 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -519.700696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.700696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.726833 (E_RNA) where: Base-Base interactions energy: -379.747 where: short stacking energy: -139.739 Base-Backbone interact. energy: -0.779 local terms energy: -141.200000 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -497.073594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.073594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.060268 (E_RNA) where: Base-Base interactions energy: -352.511 where: short stacking energy: -135.288 Base-Backbone interact. energy: 1.494 local terms energy: -150.043087 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 3.987 (S_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: 101 Temperature: 0.900000 Total energy: -656.941895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.941895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.132883 (E_RNA) where: Base-Base interactions energy: -467.439 where: short stacking energy: -180.280 Base-Backbone interact. energy: -1.971 local terms energy: -188.722844 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -641.725883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.725883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.227115 (E_RNA) where: Base-Base interactions energy: -463.878 where: short stacking energy: -166.572 Base-Backbone interact. energy: -1.697 local terms energy: -176.652163 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 0.501 (S_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: 101 Temperature: 1.000000 Total energy: -617.452948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.452948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.362402 (E_RNA) where: Base-Base interactions energy: -450.382 where: short stacking energy: -172.054 Base-Backbone interact. energy: -1.177 local terms energy: -166.803045 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 0.909 (S_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: 101 Temperature: 1.050000 Total energy: -619.262910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.262910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.604670 (E_RNA) where: Base-Base interactions energy: -448.993 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.474 local terms energy: -170.137970 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -556.372777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.372777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.354130 (E_RNA) where: Base-Base interactions energy: -386.556 where: short stacking energy: -152.643 Base-Backbone interact. energy: 5.072 local terms energy: -175.870187 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -546.478399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.478399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.957371 (E_RNA) where: Base-Base interactions energy: -379.499 where: short stacking energy: -151.242 Base-Backbone interact. energy: -0.822 local terms energy: -167.636945 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -528.936656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.936656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.069974 (E_RNA) where: Base-Base interactions energy: -383.199 where: short stacking energy: -157.166 Base-Backbone interact. energy: 0.252 local terms energy: -148.122786 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -510.700855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.700855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.420400 (E_RNA) where: Base-Base interactions energy: -363.438 where: short stacking energy: -147.862 Base-Backbone interact. energy: -1.649 local terms energy: -147.332807 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 1.720 (S_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: 101 Temperature: 1.300000 Total energy: -515.336795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.336795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.273832 (E_RNA) where: Base-Base interactions energy: -371.303 where: short stacking energy: -141.577 Base-Backbone interact. energy: 4.796 local terms energy: -149.766934 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -499.629459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.629459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.127230 (E_RNA) where: Base-Base interactions energy: -364.084 where: short stacking energy: -143.914 Base-Backbone interact. energy: -1.008 local terms energy: -135.034653 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -32.422 Dist. restrs. and SS energy: 0.498 (S_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: 102 Temperature: 0.900000 Total energy: -647.929966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.929966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.408107 (E_RNA) where: Base-Base interactions energy: -457.850 where: short stacking energy: -163.314 Base-Backbone interact. energy: -1.273 local terms energy: -189.285179 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 0.478 (S_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: 102 Temperature: 0.950000 Total energy: -648.412880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.412880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.741870 (E_RNA) where: Base-Base interactions energy: -464.095 where: short stacking energy: -177.003 Base-Backbone interact. energy: -0.452 local terms energy: -184.195408 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -612.664267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.664267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.192726 (E_RNA) where: Base-Base interactions energy: -445.972 where: short stacking energy: -175.519 Base-Backbone interact. energy: -2.273 local terms energy: -165.947617 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 1.528 (S_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: 102 Temperature: 1.050000 Total energy: -626.034525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.034525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.260942 (E_RNA) where: Base-Base interactions energy: -455.244 where: short stacking energy: -166.606 Base-Backbone interact. energy: -1.488 local terms energy: -170.528998 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -562.217199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.217199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.610487 (E_RNA) where: Base-Base interactions energy: -386.549 where: short stacking energy: -151.123 Base-Backbone interact. energy: -0.673 local terms energy: -177.387778 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -551.944302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.944302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.596108 (E_RNA) where: Base-Base interactions energy: -400.705 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.272 local terms energy: -152.619862 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -531.901600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.901600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.336858 (E_RNA) where: Base-Base interactions energy: -380.074 where: short stacking energy: -144.124 Base-Backbone interact. energy: -0.430 local terms energy: -152.832645 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 1.435 (S_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: -530.418453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.418453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.104336 (E_RNA) where: Base-Base interactions energy: -392.467 where: short stacking energy: -153.821 Base-Backbone interact. energy: -0.919 local terms energy: -145.718253 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 8.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -507.015107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.015107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.037177 (E_RNA) where: Base-Base interactions energy: -371.881 where: short stacking energy: -133.271 Base-Backbone interact. energy: 0.692 local terms energy: -137.848950 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -504.918127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.918127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.951056 (E_RNA) where: Base-Base interactions energy: -365.223 where: short stacking energy: -134.101 Base-Backbone interact. energy: -1.930 local terms energy: -140.797600 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 3.033 (S_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: 103 Temperature: 0.900000 Total energy: -642.317628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.317628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.484616 (E_RNA) where: Base-Base interactions energy: -463.814 where: short stacking energy: -180.108 Base-Backbone interact. energy: -0.957 local terms energy: -184.714081 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 7.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -643.661052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.661052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.206658 (E_RNA) where: Base-Base interactions energy: -467.347 where: short stacking energy: -168.144 Base-Backbone interact. energy: -1.176 local terms energy: -175.683887 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -620.822324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.822324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.998445 (E_RNA) where: Base-Base interactions energy: -453.518 where: short stacking energy: -187.355 Base-Backbone interact. energy: 1.587 local terms energy: -172.067593 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 3.176 (S_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: 103 Temperature: 1.050000 Total energy: -610.753949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.753949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.069610 (E_RNA) where: Base-Base interactions energy: -444.618 where: short stacking energy: -164.620 Base-Backbone interact. energy: 4.644 local terms energy: -172.095623 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -562.094975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.094975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.328161 (E_RNA) where: Base-Base interactions energy: -411.445 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.534 local terms energy: -151.349204 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 1.233 (S_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: 103 Temperature: 1.150000 Total energy: -546.969197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.969197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.950766 (E_RNA) where: Base-Base interactions energy: -408.832 where: short stacking energy: -151.053 Base-Backbone interact. energy: 0.057 local terms energy: -139.175794 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. 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: -549.144932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.144932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.377043 (E_RNA) where: Base-Base interactions energy: -387.207 where: short stacking energy: -149.539 Base-Backbone interact. energy: -2.814 local terms energy: -161.355430 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 2.232 (S_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: -533.647360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.647360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.741899 (E_RNA) where: Base-Base interactions energy: -379.429 where: short stacking energy: -145.326 Base-Backbone interact. energy: -2.101 local terms energy: -159.211941 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 7.095 (S_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: 103 Temperature: 1.300000 Total energy: -491.126153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.126153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.985207 (E_RNA) where: Base-Base interactions energy: -362.292 where: short stacking energy: -133.286 Base-Backbone interact. energy: -0.779 local terms energy: -129.913630 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -470.040133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.040133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.729445 (E_RNA) where: Base-Base interactions energy: -343.975 where: short stacking energy: -129.333 Base-Backbone interact. energy: -0.744 local terms energy: -130.010098 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -25.723 Dist. restrs. and SS energy: 4.689 (S_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: 104 Temperature: 0.900000 Total energy: -643.526688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.526688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.075073 (E_RNA) where: Base-Base interactions energy: -464.313 where: short stacking energy: -174.433 Base-Backbone interact. energy: -1.651 local terms energy: -178.110449 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -640.389796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.389796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.291173 (E_RNA) where: Base-Base interactions energy: -460.945 where: short stacking energy: -175.322 Base-Backbone interact. energy: -1.491 local terms energy: -178.855060 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.901 (S_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: 104 Temperature: 1.000000 Total energy: -627.288329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.288329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.595046 (E_RNA) where: Base-Base interactions energy: -460.120 where: short stacking energy: -170.757 Base-Backbone interact. energy: 0.536 local terms energy: -168.010893 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: 0.307 (S_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: 104 Temperature: 1.050000 Total energy: -629.267934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.267934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.923399 (E_RNA) where: Base-Base interactions energy: -467.532 where: short stacking energy: -180.759 Base-Backbone interact. energy: -2.009 local terms energy: -160.382630 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 0.655 (S_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: 104 Temperature: 1.100000 Total energy: -561.272612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.272612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.714347 (E_RNA) where: Base-Base interactions energy: -406.569 where: short stacking energy: -159.204 Base-Backbone interact. energy: -0.270 local terms energy: -154.875791 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -540.444046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.444046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.944520 (E_RNA) where: Base-Base interactions energy: -399.627 where: short stacking energy: -142.360 Base-Backbone interact. energy: 0.269 local terms energy: -141.586479 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -539.395037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.395037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.067269 (E_RNA) where: Base-Base interactions energy: -382.438 where: short stacking energy: -156.783 Base-Backbone interact. energy: -0.157 local terms energy: -159.471983 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -524.808678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.808678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.241718 (E_RNA) where: Base-Base interactions energy: -373.666 where: short stacking energy: -140.481 Base-Backbone interact. energy: 2.034 local terms energy: -154.609784 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -466.040135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.040135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.138406 (E_RNA) where: Base-Base interactions energy: -322.282 where: short stacking energy: -138.858 Base-Backbone interact. energy: 3.343 local terms energy: -152.199994 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 5.098 (S_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: -470.702423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.702423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.714025 (E_RNA) where: Base-Base interactions energy: -346.187 where: short stacking energy: -145.555 Base-Backbone interact. energy: -1.426 local terms energy: -125.101623 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 2.012 (S_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: 105 Temperature: 0.900000 Total energy: -647.280551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.280551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.726508 (E_RNA) where: Base-Base interactions energy: -472.390 where: short stacking energy: -176.074 Base-Backbone interact. energy: 0.436 local terms energy: -175.772400 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. 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: -642.798785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.798785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.680843 (E_RNA) where: Base-Base interactions energy: -462.056 where: short stacking energy: -174.619 Base-Backbone interact. energy: -2.716 local terms energy: -178.909198 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 0.882 (S_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: -620.134813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.134813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.915937 (E_RNA) where: Base-Base interactions energy: -445.752 where: short stacking energy: -164.464 Base-Backbone interact. energy: -1.936 local terms energy: -173.228323 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 0.781 (S_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: -634.372575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.372575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.036996 (E_RNA) where: Base-Base interactions energy: -450.292 where: short stacking energy: -179.727 Base-Backbone interact. energy: -1.400 local terms energy: -183.344482 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: 0.664 (S_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: -555.389522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.389522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.125673 (E_RNA) where: Base-Base interactions energy: -407.192 where: short stacking energy: -157.340 Base-Backbone interact. energy: 0.314 local terms energy: -150.247914 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 1.736 (S_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: 105 Temperature: 1.150000 Total energy: -535.859910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.859910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.452310 (E_RNA) where: Base-Base interactions energy: -383.879 where: short stacking energy: -155.673 Base-Backbone interact. energy: -0.585 local terms energy: -151.988415 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -523.770258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.770258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.847189 (E_RNA) where: Base-Base interactions energy: -394.774 where: short stacking energy: -149.355 Base-Backbone interact. energy: -0.655 local terms energy: -131.418644 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -534.963173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.963173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.309550 (E_RNA) where: Base-Base interactions energy: -385.365 where: short stacking energy: -140.774 Base-Backbone interact. energy: 0.954 local terms energy: -155.898948 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -501.059491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.059491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.211206 (E_RNA) where: Base-Base interactions energy: -349.540 where: short stacking energy: -131.665 Base-Backbone interact. energy: 0.202 local terms energy: -152.872512 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 1.152 (S_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: -500.187111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.187111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.182152 (E_RNA) where: Base-Base interactions energy: -371.875 where: short stacking energy: -133.884 Base-Backbone interact. energy: -0.890 local terms energy: -131.417036 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -658.940730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.940730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.901763 (E_RNA) where: Base-Base interactions energy: -474.106 where: short stacking energy: -184.305 Base-Backbone interact. energy: -2.391 local terms energy: -183.404607 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 0.961 (S_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: 106 Temperature: 0.950000 Total energy: -634.076790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.076790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.647117 (E_RNA) where: Base-Base interactions energy: -463.540 where: short stacking energy: -180.729 Base-Backbone interact. energy: 0.552 local terms energy: -171.658590 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -44.530 Dist. restrs. and SS energy: 0.570 (S_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: -613.392187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.392187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.010534 (E_RNA) where: Base-Base interactions energy: -439.333 where: short stacking energy: -169.914 Base-Backbone interact. energy: -1.487 local terms energy: -173.190890 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: 0.618 (S_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: -606.514028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.514028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.590033 (E_RNA) where: Base-Base interactions energy: -439.648 where: short stacking energy: -174.709 Base-Backbone interact. energy: -0.824 local terms energy: -167.118205 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 1.076 (S_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: 106 Temperature: 1.100000 Total energy: -548.884342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.884342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.199341 (E_RNA) where: Base-Base interactions energy: -385.896 where: short stacking energy: -156.026 Base-Backbone interact. energy: -0.256 local terms energy: -164.047275 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 1.315 (S_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: 106 Temperature: 1.150000 Total energy: -550.401662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.401662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.498650 (E_RNA) where: Base-Base interactions energy: -393.253 where: short stacking energy: -154.186 Base-Backbone interact. energy: -0.582 local terms energy: -157.662899 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -533.140697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.140697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.674665 (E_RNA) where: Base-Base interactions energy: -387.123 where: short stacking energy: -142.079 Base-Backbone interact. energy: -0.037 local terms energy: -149.514778 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 3.534 (S_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: -518.439429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.439429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.456627 (E_RNA) where: Base-Base interactions energy: -381.331 where: short stacking energy: -150.874 Base-Backbone interact. energy: -1.468 local terms energy: -137.657137 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 2.017 (S_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: 106 Temperature: 1.300000 Total energy: -488.734092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.734092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.014631 (E_RNA) where: Base-Base interactions energy: -356.327 where: short stacking energy: -132.582 Base-Backbone interact. energy: -0.948 local terms energy: -132.739990 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -510.848138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.848138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.776845 (E_RNA) where: Base-Base interactions energy: -377.177 where: short stacking energy: -137.613 Base-Backbone interact. energy: -0.726 local terms energy: -134.873908 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -31.426 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -655.069281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.069281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.927196 (E_RNA) where: Base-Base interactions energy: -470.066 where: short stacking energy: -177.333 Base-Backbone interact. energy: -0.177 local terms energy: -185.684207 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 0.858 (S_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: 107 Temperature: 0.950000 Total energy: -639.589477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.589477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.986956 (E_RNA) where: Base-Base interactions energy: -456.538 where: short stacking energy: -169.303 Base-Backbone interact. energy: 0.304 local terms energy: -183.752957 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -43.763 Dist. restrs. and SS energy: 0.397 (S_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: -610.126655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.126655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.540278 (E_RNA) where: Base-Base interactions energy: -442.775 where: short stacking energy: -165.716 Base-Backbone interact. energy: 0.360 local terms energy: -168.125487 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 0.414 (S_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: -598.018365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.018365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.340414 (E_RNA) where: Base-Base interactions energy: -433.687 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.490 local terms energy: -164.163470 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 0.322 (S_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: 107 Temperature: 1.100000 Total energy: -555.806709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.806709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.486376 (E_RNA) where: Base-Base interactions energy: -398.219 where: short stacking energy: -154.561 Base-Backbone interact. energy: -0.431 local terms energy: -157.836733 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -554.968653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.968653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.583064 (E_RNA) where: Base-Base interactions energy: -393.617 where: short stacking energy: -156.353 Base-Backbone interact. energy: 0.957 local terms energy: -167.922861 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 5.614 (S_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: 107 Temperature: 1.200000 Total energy: -564.029273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.029273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.674332 (E_RNA) where: Base-Base interactions energy: -395.759 where: short stacking energy: -159.343 Base-Backbone interact. energy: -1.263 local terms energy: -167.651782 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.645 (S_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: 107 Temperature: 1.250000 Total energy: -500.115745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.115745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.094324 (E_RNA) where: Base-Base interactions energy: -366.764 where: short stacking energy: -142.175 Base-Backbone interact. energy: 0.400 local terms energy: -134.730175 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -466.582723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.582723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.104754 (E_RNA) where: Base-Base interactions energy: -335.049 where: short stacking energy: -124.505 Base-Backbone interact. energy: -1.879 local terms energy: -141.177111 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 11.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -503.257677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.257677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.040638 (E_RNA) where: Base-Base interactions energy: -359.293 where: short stacking energy: -139.982 Base-Backbone interact. energy: -0.845 local terms energy: -146.902415 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -664.895824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.895824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.459911 (E_RNA) where: Base-Base interactions energy: -472.581 where: short stacking energy: -179.500 Base-Backbone interact. energy: -0.721 local terms energy: -192.158336 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.564 (S_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: 108 Temperature: 0.950000 Total energy: -629.169237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.169237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.923716 (E_RNA) where: Base-Base interactions energy: -455.891 where: short stacking energy: -174.258 Base-Backbone interact. energy: -1.538 local terms energy: -173.494454 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -620.647789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.647789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.958291 (E_RNA) where: Base-Base interactions energy: -442.404 where: short stacking energy: -173.728 Base-Backbone interact. energy: -0.372 local terms energy: -178.182383 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 0.311 (S_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: 108 Temperature: 1.050000 Total energy: -588.462308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.462308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.865553 (E_RNA) where: Base-Base interactions energy: -422.247 where: short stacking energy: -168.919 Base-Backbone interact. energy: -1.099 local terms energy: -166.519697 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -568.340297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.340297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.587330 (E_RNA) where: Base-Base interactions energy: -397.513 where: short stacking energy: -157.492 Base-Backbone interact. energy: 0.749 local terms energy: -172.823119 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 1.247 (S_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: 108 Temperature: 1.150000 Total energy: -553.553719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.553719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.401534 (E_RNA) where: Base-Base interactions energy: -393.547 where: short stacking energy: -143.145 Base-Backbone interact. energy: 2.015 local terms energy: -162.870027 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -531.434415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.434415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.835194 (E_RNA) where: Base-Base interactions energy: -369.069 where: short stacking energy: -133.931 Base-Backbone interact. energy: -1.002 local terms energy: -165.764305 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 4.401 (S_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: 108 Temperature: 1.250000 Total energy: -524.754191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.754191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.069318 (E_RNA) where: Base-Base interactions energy: -365.534 where: short stacking energy: -142.165 Base-Backbone interact. energy: -1.037 local terms energy: -159.498286 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -38.819 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -28.450 Dist. restrs. and SS energy: 1.315 (S_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: 108 Temperature: 1.300000 Total energy: -514.910038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.910038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.883941 (E_RNA) where: Base-Base interactions energy: -368.713 where: short stacking energy: -135.564 Base-Backbone interact. energy: -1.335 local terms energy: -145.836136 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -32.524 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -491.310809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.310809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.145261 (E_RNA) where: Base-Base interactions energy: -361.099 where: short stacking energy: -138.915 Base-Backbone interact. energy: 2.879 local terms energy: -139.925961 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 6.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -670.205522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.205522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.636834 (E_RNA) where: Base-Base interactions energy: -482.111 where: short stacking energy: -174.660 Base-Backbone interact. energy: -1.161 local terms energy: -187.364763 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 0.431 (S_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: 109 Temperature: 0.950000 Total energy: -622.655075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.655075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.962069 (E_RNA) where: Base-Base interactions energy: -441.897 where: short stacking energy: -163.124 Base-Backbone interact. energy: -1.067 local terms energy: -179.997398 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -622.181659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.181659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.528850 (E_RNA) where: Base-Base interactions energy: -442.922 where: short stacking energy: -164.864 Base-Backbone interact. energy: -0.966 local terms energy: -178.640846 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.347 (S_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: 109 Temperature: 1.050000 Total energy: -588.859224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.859224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.170816 (E_RNA) where: Base-Base interactions energy: -415.369 where: short stacking energy: -159.825 Base-Backbone interact. energy: 1.640 local terms energy: -176.441004 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -562.489419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.489419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.558346 (E_RNA) where: Base-Base interactions energy: -395.774 where: short stacking energy: -151.928 Base-Backbone interact. energy: -1.271 local terms energy: -166.512912 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -547.229334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.229334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.213816 (E_RNA) where: Base-Base interactions energy: -384.076 where: short stacking energy: -151.657 Base-Backbone interact. energy: -1.336 local terms energy: -165.801854 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 3.984 (S_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: 109 Temperature: 1.200000 Total energy: -527.766331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.766331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.903504 (E_RNA) where: Base-Base interactions energy: -374.345 where: short stacking energy: -146.889 Base-Backbone interact. energy: -0.558 local terms energy: -154.000467 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -31.594 Dist. restrs. and SS energy: 1.137 (S_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: 109 Temperature: 1.250000 Total energy: -546.137029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.137029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.311598 (E_RNA) where: Base-Base interactions energy: -401.347 where: short stacking energy: -152.551 Base-Backbone interact. energy: -1.068 local terms energy: -143.896205 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 0.175 (S_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: 109 Temperature: 1.300000 Total energy: -488.981902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.981902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.242424 (E_RNA) where: Base-Base interactions energy: -338.123 where: short stacking energy: -133.779 Base-Backbone interact. energy: -1.218 local terms energy: -151.901801 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -497.931004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.931004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.720490 (E_RNA) where: Base-Base interactions energy: -359.717 where: short stacking energy: -133.970 Base-Backbone interact. energy: 1.177 local terms energy: -143.180707 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: 3.789 (S_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: 110 Temperature: 0.900000 Total energy: -647.082348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.082348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.613621 (E_RNA) where: Base-Base interactions energy: -470.073 where: short stacking energy: -173.600 Base-Backbone interact. energy: -1.486 local terms energy: -176.054976 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. 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: -642.143039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.143039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.218828 (E_RNA) where: Base-Base interactions energy: -466.489 where: short stacking energy: -177.430 Base-Backbone interact. energy: -0.886 local terms energy: -175.843544 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. 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: -613.625333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.625333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.716274 (E_RNA) where: Base-Base interactions energy: -434.486 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.637 local terms energy: -179.593193 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -610.088470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.088470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.916347 (E_RNA) where: Base-Base interactions energy: -431.526 where: short stacking energy: -162.868 Base-Backbone interact. energy: -2.104 local terms energy: -179.286708 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -43.444 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -559.542942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.542942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.220443 (E_RNA) where: Base-Base interactions energy: -393.047 where: short stacking energy: -159.233 Base-Backbone interact. energy: -1.591 local terms energy: -165.582775 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -542.475110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.475110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.947814 (E_RNA) where: Base-Base interactions energy: -397.027 where: short stacking energy: -144.745 Base-Backbone interact. energy: -0.367 local terms energy: -149.554031 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 4.473 (S_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: 110 Temperature: 1.200000 Total energy: -532.868645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.868645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.842289 (E_RNA) where: Base-Base interactions energy: -381.693 where: short stacking energy: -147.479 Base-Backbone interact. energy: 0.849 local terms energy: -153.998367 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -520.314857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.314857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.461033 (E_RNA) where: Base-Base interactions energy: -373.861 where: short stacking energy: -143.078 Base-Backbone interact. energy: -0.442 local terms energy: -150.157400 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -483.276829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.276829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.598950 (E_RNA) where: Base-Base interactions energy: -350.746 where: short stacking energy: -125.893 Base-Backbone interact. energy: -1.308 local terms energy: -134.544635 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 3.322 (S_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: 110 Temperature: 1.350000 Total energy: -517.047489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.047489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.029527 (E_RNA) where: Base-Base interactions energy: -372.508 where: short stacking energy: -143.994 Base-Backbone interact. energy: -0.899 local terms energy: -147.622909 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 3.982 (S_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: 111 Temperature: 0.900000 Total energy: -644.462486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.462486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.246787 (E_RNA) where: Base-Base interactions energy: -454.384 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.979 local terms energy: -189.883985 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. 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: -641.620993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.620993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.691132 (E_RNA) where: Base-Base interactions energy: -469.296 where: short stacking energy: -176.543 Base-Backbone interact. energy: -0.088 local terms energy: -173.306580 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. 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: -604.995659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.995659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.595371 (E_RNA) where: Base-Base interactions energy: -437.512 where: short stacking energy: -170.708 Base-Backbone interact. energy: -1.299 local terms energy: -166.785050 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.600 (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: 111 Temperature: 1.050000 Total energy: -624.134850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.134850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.660252 (E_RNA) where: Base-Base interactions energy: -455.040 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.597 local terms energy: -169.023290 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 0.525 (S_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: 111 Temperature: 1.100000 Total energy: -584.118234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.118234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.402513 (E_RNA) where: Base-Base interactions energy: -404.853 where: short stacking energy: -162.806 Base-Backbone interact. energy: -1.078 local terms energy: -178.471582 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.284 (S_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: 111 Temperature: 1.150000 Total energy: -546.859299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.859299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.474599 (E_RNA) where: Base-Base interactions energy: -386.950 where: short stacking energy: -135.769 Base-Backbone interact. energy: -0.876 local terms energy: -159.648217 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -540.996373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.996373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.358283 (E_RNA) where: Base-Base interactions energy: -395.055 where: short stacking energy: -158.768 Base-Backbone interact. energy: -0.516 local terms energy: -149.787225 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 4.362 (S_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: 111 Temperature: 1.250000 Total energy: -530.878044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.878044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.802825 (E_RNA) where: Base-Base interactions energy: -382.140 where: short stacking energy: -146.077 Base-Backbone interact. energy: 0.207 local terms energy: -150.869882 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -499.981532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.981532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.658219 (E_RNA) where: Base-Base interactions energy: -365.979 where: short stacking energy: -146.476 Base-Backbone interact. energy: -0.816 local terms energy: -134.862892 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: 1.677 (S_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: 111 Temperature: 1.350000 Total energy: -487.136713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.136713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.446518 (E_RNA) where: Base-Base interactions energy: -351.749 where: short stacking energy: -130.671 Base-Backbone interact. energy: -0.779 local terms energy: -139.919076 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -30.189 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. 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: -647.274358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.274358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.484095 (E_RNA) where: Base-Base interactions energy: -463.499 where: short stacking energy: -181.076 Base-Backbone interact. energy: -3.215 local terms energy: -185.770285 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 5.210 (S_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: 112 Temperature: 0.950000 Total energy: -633.517331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.517331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.497977 (E_RNA) where: Base-Base interactions energy: -461.096 where: short stacking energy: -179.758 Base-Backbone interact. energy: -0.035 local terms energy: -178.367010 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 5.981 (S_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: -619.621599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.621599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.233287 (E_RNA) where: Base-Base interactions energy: -441.465 where: short stacking energy: -172.843 Base-Backbone interact. energy: -1.210 local terms energy: -177.558861 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 0.612 (S_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: -596.007773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.007773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.289332 (E_RNA) where: Base-Base interactions energy: -428.116 where: short stacking energy: -172.406 Base-Backbone interact. energy: -0.682 local terms energy: -167.492033 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 0.282 (S_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: 112 Temperature: 1.100000 Total energy: -581.097299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.097299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.391215 (E_RNA) where: Base-Base interactions energy: -419.002 where: short stacking energy: -160.401 Base-Backbone interact. energy: -1.150 local terms energy: -161.239790 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -565.160852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.160852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.095249 (E_RNA) where: Base-Base interactions energy: -401.153 where: short stacking energy: -153.078 Base-Backbone interact. energy: -0.187 local terms energy: -164.755761 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -535.084395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.084395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.962446 (E_RNA) where: Base-Base interactions energy: -382.099 where: short stacking energy: -145.469 Base-Backbone interact. energy: 0.994 local terms energy: -154.857453 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -32.239 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -501.628152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.628152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.276202 (E_RNA) where: Base-Base interactions energy: -353.638 where: short stacking energy: -140.012 Base-Backbone interact. energy: -0.311 local terms energy: -152.326870 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 4.648 (S_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: 112 Temperature: 1.300000 Total energy: -504.152224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.152224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.278382 (E_RNA) where: Base-Base interactions energy: -361.473 where: short stacking energy: -137.565 Base-Backbone interact. energy: 0.284 local terms energy: -144.089304 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 1.126 (S_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: 112 Temperature: 1.350000 Total energy: -488.036817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.036817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.987096 (E_RNA) where: Base-Base interactions energy: -365.054 where: short stacking energy: -143.095 Base-Backbone interact. energy: -1.018 local terms energy: -122.915092 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. 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: -650.992477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.992477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.242374 (E_RNA) where: Base-Base interactions energy: -464.768 where: short stacking energy: -182.200 Base-Backbone interact. energy: -1.276 local terms energy: -186.198696 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 1.250 (S_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: 113 Temperature: 0.950000 Total energy: -646.691047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.691047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.978121 (E_RNA) where: Base-Base interactions energy: -456.662 where: short stacking energy: -164.865 Base-Backbone interact. energy: -1.326 local terms energy: -190.990134 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -630.873928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.873928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.143111 (E_RNA) where: Base-Base interactions energy: -446.006 where: short stacking energy: -158.521 Base-Backbone interact. energy: -0.547 local terms energy: -184.590338 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -580.462336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.462336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.427467 (E_RNA) where: Base-Base interactions energy: -411.692 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.361 local terms energy: -169.374313 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -588.951338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.951338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.380082 (E_RNA) where: Base-Base interactions energy: -411.802 where: short stacking energy: -162.028 Base-Backbone interact. energy: -0.548 local terms energy: -178.030808 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -570.004808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.004808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.741601 (E_RNA) where: Base-Base interactions energy: -416.475 where: short stacking energy: -169.426 Base-Backbone interact. energy: -0.362 local terms energy: -155.904501 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -508.386527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.386527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.322702 (E_RNA) where: Base-Base interactions energy: -365.992 where: short stacking energy: -137.291 Base-Backbone interact. energy: -0.635 local terms energy: -142.696053 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 0.936 (S_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: 113 Temperature: 1.250000 Total energy: -510.018620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.018620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.365734 (E_RNA) where: Base-Base interactions energy: -366.850 where: short stacking energy: -149.802 Base-Backbone interact. energy: -0.541 local terms energy: -144.974195 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 2.347 (S_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: -459.282740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.282740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.154156 (E_RNA) where: Base-Base interactions energy: -323.836 where: short stacking energy: -127.245 Base-Backbone interact. energy: -0.680 local terms energy: -137.637653 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 2.871 (S_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: 113 Temperature: 1.350000 Total energy: -501.755250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.755250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.285013 (E_RNA) where: Base-Base interactions energy: -352.997 where: short stacking energy: -139.756 Base-Backbone interact. energy: 0.696 local terms energy: -153.983619 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. 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: -671.625195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.625195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.349370 (E_RNA) where: Base-Base interactions energy: -480.702 where: short stacking energy: -174.904 Base-Backbone interact. energy: -1.843 local terms energy: -189.804823 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 0.724 (S_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: 114 Temperature: 0.950000 Total energy: -628.592387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.592387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.338656 (E_RNA) where: Base-Base interactions energy: -443.821 where: short stacking energy: -170.306 Base-Backbone interact. energy: -0.367 local terms energy: -186.150331 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 1.746 (S_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: 114 Temperature: 1.000000 Total energy: -634.669645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.669645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.255533 (E_RNA) where: Base-Base interactions energy: -457.019 where: short stacking energy: -169.037 Base-Backbone interact. energy: -1.304 local terms energy: -176.932908 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 0.586 (S_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: 114 Temperature: 1.050000 Total energy: -594.936186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.936186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.650134 (E_RNA) where: Base-Base interactions energy: -427.979 where: short stacking energy: -174.874 Base-Backbone interact. energy: -0.839 local terms energy: -166.832037 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -594.928801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.928801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.753312 (E_RNA) where: Base-Base interactions energy: -427.991 where: short stacking energy: -160.015 Base-Backbone interact. energy: -1.299 local terms energy: -166.463880 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -559.452039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.452039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.363218 (E_RNA) where: Base-Base interactions energy: -390.086 where: short stacking energy: -140.316 Base-Backbone interact. energy: -0.952 local terms energy: -175.325845 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 6.911 (S_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: -512.410770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.410770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.548613 (E_RNA) where: Base-Base interactions energy: -365.842 where: short stacking energy: -142.909 Base-Backbone interact. energy: -0.754 local terms energy: -153.953472 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -29.626 Dist. restrs. and SS energy: 8.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -516.627510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.627510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.421468 (E_RNA) where: Base-Base interactions energy: -376.566 where: short stacking energy: -137.594 Base-Backbone interact. energy: 0.572 local terms energy: -142.427801 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -31.823 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -497.923966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.923966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.040571 (E_RNA) where: Base-Base interactions energy: -351.897 where: short stacking energy: -138.105 Base-Backbone interact. energy: -0.992 local terms energy: -147.151739 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: 2.117 (S_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: 114 Temperature: 1.350000 Total energy: -495.532567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.532567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.388857 (E_RNA) where: Base-Base interactions energy: -368.029 where: short stacking energy: -143.533 Base-Backbone interact. energy: -1.146 local terms energy: -130.213752 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. 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: -658.037913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.037913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.248748 (E_RNA) where: Base-Base interactions energy: -475.677 where: short stacking energy: -177.023 Base-Backbone interact. energy: -1.307 local terms energy: -181.264488 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -620.949138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.949138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.414755 (E_RNA) where: Base-Base interactions energy: -435.995 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.955 local terms energy: -185.465293 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -632.238415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.238415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.217685 (E_RNA) where: Base-Base interactions energy: -448.095 where: short stacking energy: -172.306 Base-Backbone interact. energy: -0.983 local terms energy: -184.138881 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -588.075907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.075907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.690250 (E_RNA) where: Base-Base interactions energy: -412.461 where: short stacking energy: -159.523 Base-Backbone interact. energy: -1.336 local terms energy: -177.893398 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 3.614 (S_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: 115 Temperature: 1.100000 Total energy: -557.525549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.525549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.767616 (E_RNA) where: Base-Base interactions energy: -392.417 where: short stacking energy: -165.843 Base-Backbone interact. energy: -0.392 local terms energy: -165.959053 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 1.242 (S_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: 115 Temperature: 1.150000 Total energy: -557.268779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.268779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.289598 (E_RNA) where: Base-Base interactions energy: -409.970 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.352 local terms energy: -149.967593 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 3.021 (S_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: 115 Temperature: 1.200000 Total energy: -540.443686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.443686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.051701 (E_RNA) where: Base-Base interactions energy: -382.427 where: short stacking energy: -145.158 Base-Backbone interact. energy: -0.369 local terms energy: -158.255847 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 0.608 (S_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: 115 Temperature: 1.250000 Total energy: -518.600476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.600476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.966016 (E_RNA) where: Base-Base interactions energy: -368.072 where: short stacking energy: -139.889 Base-Backbone interact. energy: 5.127 local terms energy: -159.021242 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -505.442406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.442406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.858671 (E_RNA) where: Base-Base interactions energy: -369.650 where: short stacking energy: -137.847 Base-Backbone interact. energy: -0.500 local terms energy: -138.708713 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -32.040 Dist. restrs. and SS energy: 3.416 (S_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: 115 Temperature: 1.350000 Total energy: -477.553403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.553403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.911687 (E_RNA) where: Base-Base interactions energy: -337.721 where: short stacking energy: -124.928 Base-Backbone interact. energy: -1.249 local terms energy: -143.941688 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. 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: -660.850334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.850334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.134208 (E_RNA) where: Base-Base interactions energy: -459.737 where: short stacking energy: -168.483 Base-Backbone interact. energy: -2.581 local terms energy: -198.815702 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -624.705747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.705747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.425674 (E_RNA) where: Base-Base interactions energy: -459.375 where: short stacking energy: -170.045 Base-Backbone interact. energy: 0.466 local terms energy: -168.516469 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -615.120621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.120621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.734426 (E_RNA) where: Base-Base interactions energy: -462.826 where: short stacking energy: -176.491 Base-Backbone interact. energy: 4.887 local terms energy: -157.795190 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 0.614 (S_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: 116 Temperature: 1.050000 Total energy: -614.268719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.268719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.928483 (E_RNA) where: Base-Base interactions energy: -449.293 where: short stacking energy: -169.165 Base-Backbone interact. energy: 0.010 local terms energy: -166.645271 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 1.660 (S_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: 116 Temperature: 1.100000 Total energy: -559.751141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.751141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.125220 (E_RNA) where: Base-Base interactions energy: -398.405 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.984 local terms energy: -161.735831 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 1.374 (S_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: -548.388745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.388745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.441472 (E_RNA) where: Base-Base interactions energy: -403.173 where: short stacking energy: -155.324 Base-Backbone interact. energy: -1.348 local terms energy: -144.919956 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -543.143559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.143559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.986657 (E_RNA) where: Base-Base interactions energy: -392.179 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.574 local terms energy: -152.233095 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 1.843 (S_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: 116 Temperature: 1.250000 Total energy: -543.105008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.105008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.365065 (E_RNA) where: Base-Base interactions energy: -381.604 where: short stacking energy: -149.458 Base-Backbone interact. energy: 0.343 local terms energy: -165.103890 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 3.260 (S_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: 116 Temperature: 1.300000 Total energy: -514.509815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.509815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.275682 (E_RNA) where: Base-Base interactions energy: -360.965 where: short stacking energy: -133.911 Base-Backbone interact. energy: -0.849 local terms energy: -153.462391 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 0.766 (S_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: 116 Temperature: 1.350000 Total energy: -477.305706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.305706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.754777 (E_RNA) where: Base-Base interactions energy: -354.901 where: short stacking energy: -138.919 Base-Backbone interact. energy: -0.295 local terms energy: -123.559716 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. 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: -656.871893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.871893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.019127 (E_RNA) where: Base-Base interactions energy: -473.322 where: short stacking energy: -176.527 Base-Backbone interact. energy: -2.199 local terms energy: -182.498242 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. 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: -633.806865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.806865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.653923 (E_RNA) where: Base-Base interactions energy: -449.747 where: short stacking energy: -169.833 Base-Backbone interact. energy: -2.718 local terms energy: -182.188250 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.847 (S_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: 117 Temperature: 1.000000 Total energy: -622.350386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.350386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.705279 (E_RNA) where: Base-Base interactions energy: -455.750 where: short stacking energy: -170.144 Base-Backbone interact. energy: -1.453 local terms energy: -168.502610 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 3.355 (S_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: 117 Temperature: 1.050000 Total energy: -604.691929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.691929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.751719 (E_RNA) where: Base-Base interactions energy: -446.249 where: short stacking energy: -173.874 Base-Backbone interact. energy: 0.745 local terms energy: -165.248192 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 6.060 (S_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: 117 Temperature: 1.100000 Total energy: -558.383077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.383077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.592675 (E_RNA) where: Base-Base interactions energy: -386.562 where: short stacking energy: -148.484 Base-Backbone interact. energy: -2.569 local terms energy: -171.461451 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 2.210 (S_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: 117 Temperature: 1.150000 Total energy: -552.765354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.765354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.077863 (E_RNA) where: Base-Base interactions energy: -406.521 where: short stacking energy: -159.974 Base-Backbone interact. energy: 1.744 local terms energy: -153.301159 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 5.313 (S_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: -542.127815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.127815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.430952 (E_RNA) where: Base-Base interactions energy: -373.718 where: short stacking energy: -132.090 Base-Backbone interact. energy: -1.192 local terms energy: -170.521055 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 3.303 (S_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: 117 Temperature: 1.250000 Total energy: -510.707328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.707328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.804393 (E_RNA) where: Base-Base interactions energy: -366.120 where: short stacking energy: -136.448 Base-Backbone interact. energy: -0.351 local terms energy: -145.332653 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 1.097 (S_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: 117 Temperature: 1.300000 Total energy: -512.699841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.699841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.384753 (E_RNA) where: Base-Base interactions energy: -373.926 where: short stacking energy: -146.580 Base-Backbone interact. energy: 0.084 local terms energy: -139.542759 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 0.685 (S_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: 117 Temperature: 1.350000 Total energy: -486.451328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.451328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.927393 (E_RNA) where: Base-Base interactions energy: -347.084 where: short stacking energy: -131.465 Base-Backbone interact. energy: -0.370 local terms energy: -142.473042 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 3.476 (S_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: -650.450606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.450606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.501060 (E_RNA) where: Base-Base interactions energy: -466.698 where: short stacking energy: -183.810 Base-Backbone interact. energy: 5.069 local terms energy: -189.872498 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. 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: -633.135616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.135616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.046152 (E_RNA) where: Base-Base interactions energy: -455.657 where: short stacking energy: -174.395 Base-Backbone interact. energy: -1.439 local terms energy: -176.949563 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 0.911 (S_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: 118 Temperature: 1.000000 Total energy: -627.027504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.027504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.472349 (E_RNA) where: Base-Base interactions energy: -442.447 where: short stacking energy: -152.778 Base-Backbone interact. energy: -0.765 local terms energy: -184.259437 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 0.445 (S_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: 118 Temperature: 1.050000 Total energy: -599.746644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.746644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.831383 (E_RNA) where: Base-Base interactions energy: -429.507 where: short stacking energy: -156.087 Base-Backbone interact. energy: 2.627 local terms energy: -178.951986 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 6.085 (S_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: 118 Temperature: 1.100000 Total energy: -589.995639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.995639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.149682 (E_RNA) where: Base-Base interactions energy: -420.560 where: short stacking energy: -141.270 Base-Backbone interact. energy: -3.426 local terms energy: -166.163427 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -571.635618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.635618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.049326 (E_RNA) where: Base-Base interactions energy: -414.572 where: short stacking energy: -169.500 Base-Backbone interact. energy: -1.361 local terms energy: -158.116671 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -521.419814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.419814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.550504 (E_RNA) where: Base-Base interactions energy: -375.595 where: short stacking energy: -147.648 Base-Backbone interact. energy: -0.081 local terms energy: -148.875227 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 3.131 (S_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: -503.696685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.696685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.093312 (E_RNA) where: Base-Base interactions energy: -368.748 where: short stacking energy: -136.911 Base-Backbone interact. energy: 0.425 local terms energy: -139.770261 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -514.273768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.273768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.504842 (E_RNA) where: Base-Base interactions energy: -365.432 where: short stacking energy: -137.353 Base-Backbone interact. energy: -2.397 local terms energy: -148.676510 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 2.231 (S_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: 118 Temperature: 1.350000 Total energy: -507.833652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.833652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.420862 (E_RNA) where: Base-Base interactions energy: -358.747 where: short stacking energy: -139.367 Base-Backbone interact. energy: -1.473 local terms energy: -148.201441 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 0.587 (S_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: -653.901847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.901847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.141842 (E_RNA) where: Base-Base interactions energy: -479.120 where: short stacking energy: -186.774 Base-Backbone interact. energy: 7.915 local terms energy: -183.936342 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 1.240 (S_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: 119 Temperature: 0.950000 Total energy: -624.175526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.175526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.371307 (E_RNA) where: Base-Base interactions energy: -456.905 where: short stacking energy: -172.472 Base-Backbone interact. energy: -2.153 local terms energy: -170.313147 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -647.342796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.342796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.150672 (E_RNA) where: Base-Base interactions energy: -468.593 where: short stacking energy: -172.844 Base-Backbone interact. energy: -0.987 local terms energy: -178.570232 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. 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: -607.366203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.366203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.523939 (E_RNA) where: Base-Base interactions energy: -447.802 where: short stacking energy: -163.800 Base-Backbone interact. energy: -0.733 local terms energy: -158.988351 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 0.158 (S_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: 119 Temperature: 1.100000 Total energy: -599.953569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.953569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.567911 (E_RNA) where: Base-Base interactions energy: -423.383 where: short stacking energy: -157.070 Base-Backbone interact. energy: -2.660 local terms energy: -175.524899 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -550.645524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.645524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.610027 (E_RNA) where: Base-Base interactions energy: -393.645 where: short stacking energy: -162.088 Base-Backbone interact. energy: 1.845 local terms energy: -159.809961 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -556.521712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.521712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.478316 (E_RNA) where: Base-Base interactions energy: -392.339 where: short stacking energy: -142.708 Base-Backbone interact. energy: -0.861 local terms energy: -164.278636 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -515.387951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.387951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.892111 (E_RNA) where: Base-Base interactions energy: -377.236 where: short stacking energy: -149.444 Base-Backbone interact. energy: -0.230 local terms energy: -139.426021 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 1.504 (S_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: -495.130058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.130058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.247375 (E_RNA) where: Base-Base interactions energy: -357.108 where: short stacking energy: -137.835 Base-Backbone interact. energy: 3.613 local terms energy: -149.752719 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -31.659 Dist. restrs. and SS energy: 8.117 (S_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: 119 Temperature: 1.350000 Total energy: -493.296891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.296891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.359784 (E_RNA) where: Base-Base interactions energy: -358.598 where: short stacking energy: -138.510 Base-Backbone interact. energy: -1.419 local terms energy: -135.342725 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 2.063 (S_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: 120 Temperature: 0.900000 Total energy: -645.697280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.697280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.721014 (E_RNA) where: Base-Base interactions energy: -457.323 where: short stacking energy: -179.075 Base-Backbone interact. energy: -0.128 local terms energy: -189.269715 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 1.024 (S_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: 120 Temperature: 0.950000 Total energy: -631.001611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.001611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.608575 (E_RNA) where: Base-Base interactions energy: -456.132 where: short stacking energy: -171.251 Base-Backbone interact. energy: -2.080 local terms energy: -173.395967 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -621.278301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.278301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.734302 (E_RNA) where: Base-Base interactions energy: -445.157 where: short stacking energy: -179.336 Base-Backbone interact. energy: -0.554 local terms energy: -178.023190 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. 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: -588.242725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.242725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.387075 (E_RNA) where: Base-Base interactions energy: -421.150 where: short stacking energy: -177.600 Base-Backbone interact. energy: -0.652 local terms energy: -166.584854 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -42.371 Dist. restrs. and SS energy: 0.144 (S_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: 120 Temperature: 1.100000 Total energy: -583.507470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.507470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.861877 (E_RNA) where: Base-Base interactions energy: -426.308 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.478 local terms energy: -158.076051 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 1.354 (S_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: 120 Temperature: 1.150000 Total energy: -543.473231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.473231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.471641 (E_RNA) where: Base-Base interactions energy: -387.925 where: short stacking energy: -158.708 Base-Backbone interact. energy: -0.357 local terms energy: -156.189904 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -538.708976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.708976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.324524 (E_RNA) where: Base-Base interactions energy: -391.671 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.806 local terms energy: -148.847111 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -515.982517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.982517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.200353 (E_RNA) where: Base-Base interactions energy: -372.092 where: short stacking energy: -156.777 Base-Backbone interact. energy: 1.554 local terms energy: -147.663219 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 2.218 (S_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: 120 Temperature: 1.300000 Total energy: -509.636245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.636245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.899373 (E_RNA) where: Base-Base interactions energy: -367.535 where: short stacking energy: -134.866 Base-Backbone interact. energy: 0.114 local terms energy: -142.478214 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -22.137 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -460.963794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.963794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.732413 (E_RNA) where: Base-Base interactions energy: -339.193 where: short stacking energy: -132.709 Base-Backbone interact. energy: -1.912 local terms energy: -123.626840 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -27.956 Dist. restrs. and SS energy: 3.769 (S_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: 121 Temperature: 0.900000 Total energy: -642.458447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.458447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.596636 (E_RNA) where: Base-Base interactions energy: -453.926 where: short stacking energy: -164.802 Base-Backbone interact. energy: -2.506 local terms energy: -187.164606 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -644.690353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.690353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.140885 (E_RNA) where: Base-Base interactions energy: -458.390 where: short stacking energy: -173.786 Base-Backbone interact. energy: -1.356 local terms energy: -185.395444 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.451 (S_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: 121 Temperature: 1.000000 Total energy: -609.607521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.607521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.962208 (E_RNA) where: Base-Base interactions energy: -441.012 where: short stacking energy: -159.407 Base-Backbone interact. energy: -1.059 local terms energy: -167.891101 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 0.355 (S_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: 121 Temperature: 1.050000 Total energy: -576.366137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.366137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.948347 (E_RNA) where: Base-Base interactions energy: -413.982 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.332 local terms energy: -164.634083 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 2.582 (S_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: 121 Temperature: 1.100000 Total energy: -552.495269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.495269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.325745 (E_RNA) where: Base-Base interactions energy: -398.824 where: short stacking energy: -156.571 Base-Backbone interact. energy: 0.987 local terms energy: -155.488137 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. 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: -553.419909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.419909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.674915 (E_RNA) where: Base-Base interactions energy: -392.104 where: short stacking energy: -157.006 Base-Backbone interact. energy: 0.985 local terms energy: -164.556216 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 2.255 (S_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: 121 Temperature: 1.200000 Total energy: -543.793305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.793305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.774502 (E_RNA) where: Base-Base interactions energy: -381.490 where: short stacking energy: -158.534 Base-Backbone interact. energy: -1.235 local terms energy: -164.049766 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -524.555382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.555382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.891565 (E_RNA) where: Base-Base interactions energy: -374.680 where: short stacking energy: -144.244 Base-Backbone interact. energy: -0.598 local terms energy: -150.614183 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 1.336 (S_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: -506.393297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.393297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.429217 (E_RNA) where: Base-Base interactions energy: -354.619 where: short stacking energy: -148.259 Base-Backbone interact. energy: 1.763 local terms energy: -156.572909 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -424.957170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.957170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.523625 (E_RNA) where: Base-Base interactions energy: -295.960 where: short stacking energy: -116.105 Base-Backbone interact. energy: -0.210 local terms energy: -137.353607 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 8.566 (S_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: 122 Temperature: 0.900000 Total energy: -652.732724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.732724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.383652 (E_RNA) where: Base-Base interactions energy: -470.636 where: short stacking energy: -187.632 Base-Backbone interact. energy: -1.033 local terms energy: -181.714538 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -640.847363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.847363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.240535 (E_RNA) where: Base-Base interactions energy: -460.809 where: short stacking energy: -174.833 Base-Backbone interact. energy: -1.773 local terms energy: -181.658403 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 3.393 (S_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: 122 Temperature: 1.000000 Total energy: -612.342490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.342490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.658450 (E_RNA) where: Base-Base interactions energy: -443.381 where: short stacking energy: -168.231 Base-Backbone interact. energy: -1.594 local terms energy: -168.682678 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: 1.316 (S_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: 122 Temperature: 1.050000 Total energy: -594.056001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.056001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.803376 (E_RNA) where: Base-Base interactions energy: -426.591 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.482 local terms energy: -167.730417 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 0.747 (S_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: 122 Temperature: 1.100000 Total energy: -566.887498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.887498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.668241 (E_RNA) where: Base-Base interactions energy: -418.940 where: short stacking energy: -164.672 Base-Backbone interact. energy: -1.259 local terms energy: -147.469681 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -535.456027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.456027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.976378 (E_RNA) where: Base-Base interactions energy: -379.601 where: short stacking energy: -136.432 Base-Backbone interact. energy: -0.231 local terms energy: -157.144474 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -24.862 Dist. restrs. and SS energy: 1.520 (S_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: -532.825692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.825692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.016302 (E_RNA) where: Base-Base interactions energy: -375.649 where: short stacking energy: -150.448 Base-Backbone interact. energy: 1.090 local terms energy: -160.457736 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 2.191 (S_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: 122 Temperature: 1.250000 Total energy: -512.542196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.542196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.285781 (E_RNA) where: Base-Base interactions energy: -363.755 where: short stacking energy: -133.657 Base-Backbone interact. energy: -2.453 local terms energy: -147.077599 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -29.394 Dist. restrs. and SS energy: 0.744 (S_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: -512.433653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.433653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.712615 (E_RNA) where: Base-Base interactions energy: -361.914 where: short stacking energy: -143.326 Base-Backbone interact. energy: -0.882 local terms energy: -150.916921 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -32.833 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -401.126725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.126725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.778078 (E_RNA) where: Base-Base interactions energy: -299.777 where: short stacking energy: -103.277 Base-Backbone interact. energy: -0.231 local terms energy: -106.770894 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -17.169 Dist. restrs. and SS energy: 5.651 (S_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: 123 Temperature: 0.900000 Total energy: -642.924115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.924115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.707246 (E_RNA) where: Base-Base interactions energy: -456.046 where: short stacking energy: -178.587 Base-Backbone interact. energy: -1.399 local terms energy: -186.262111 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -637.956855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.956855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.137024 (E_RNA) where: Base-Base interactions energy: -454.831 where: short stacking energy: -162.955 Base-Backbone interact. energy: -2.145 local terms energy: -181.161405 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -632.683948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.683948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.127694 (E_RNA) where: Base-Base interactions energy: -460.964 where: short stacking energy: -170.565 Base-Backbone interact. energy: -1.078 local terms energy: -171.085520 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.444 (S_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: 123 Temperature: 1.050000 Total energy: -583.932922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.932922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.119953 (E_RNA) where: Base-Base interactions energy: -430.070 where: short stacking energy: -156.699 Base-Backbone interact. energy: -1.462 local terms energy: -155.588681 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -43.803 Dist. restrs. and SS energy: 3.187 (S_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: 123 Temperature: 1.100000 Total energy: -571.414850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.414850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.916859 (E_RNA) where: Base-Base interactions energy: -407.917 where: short stacking energy: -153.438 Base-Backbone interact. energy: -1.235 local terms energy: -162.764259 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -568.317639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.317639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.852061 (E_RNA) where: Base-Base interactions energy: -407.045 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.711 local terms energy: -161.096212 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 0.534 (S_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: -526.614694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.614694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.820838 (E_RNA) where: Base-Base interactions energy: -385.707 where: short stacking energy: -145.457 Base-Backbone interact. energy: 0.550 local terms energy: -148.663321 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 7.206 (S_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: 123 Temperature: 1.250000 Total energy: -524.942380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.942380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.149860 (E_RNA) where: Base-Base interactions energy: -375.900 where: short stacking energy: -147.489 Base-Backbone interact. energy: -0.829 local terms energy: -149.420011 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 1.207 (S_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: 123 Temperature: 1.300000 Total energy: -522.679803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.679803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.161517 (E_RNA) where: Base-Base interactions energy: -370.831 where: short stacking energy: -146.290 Base-Backbone interact. energy: -0.469 local terms energy: -152.862372 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -444.739236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.739236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.346116 (E_RNA) where: Base-Base interactions energy: -318.788 where: short stacking energy: -123.774 Base-Backbone interact. energy: 0.120 local terms energy: -131.678153 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. 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: -647.766805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.766805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.371624 (E_RNA) where: Base-Base interactions energy: -461.653 where: short stacking energy: -159.322 Base-Backbone interact. energy: -1.466 local terms energy: -185.252637 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -636.904773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.904773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.540307 (E_RNA) where: Base-Base interactions energy: -452.979 where: short stacking energy: -176.023 Base-Backbone interact. energy: -0.961 local terms energy: -183.600368 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -615.254518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.254518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.850784 (E_RNA) where: Base-Base interactions energy: -454.474 where: short stacking energy: -164.254 Base-Backbone interact. energy: 2.936 local terms energy: -164.312953 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 0.596 (S_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: -594.086064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.086064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.942649 (E_RNA) where: Base-Base interactions energy: -429.285 where: short stacking energy: -171.333 Base-Backbone interact. energy: -1.660 local terms energy: -163.996860 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 0.857 (S_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: 124 Temperature: 1.100000 Total energy: -585.144237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.144237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.158090 (E_RNA) where: Base-Base interactions energy: -410.925 where: short stacking energy: -157.072 Base-Backbone interact. energy: -1.185 local terms energy: -178.048132 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 5.014 (S_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: 124 Temperature: 1.150000 Total energy: -568.049182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.049182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.540438 (E_RNA) where: Base-Base interactions energy: -416.688 where: short stacking energy: -165.429 Base-Backbone interact. energy: -1.385 local terms energy: -151.468078 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 1.491 (S_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: -552.741904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.741904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.614290 (E_RNA) where: Base-Base interactions energy: -391.033 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.795 local terms energy: -161.785874 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -502.297956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.297956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.295792 (E_RNA) where: Base-Base interactions energy: -369.934 where: short stacking energy: -138.122 Base-Backbone interact. energy: 3.816 local terms energy: -140.178330 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -31.239 Dist. restrs. and SS energy: 3.998 (S_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: 124 Temperature: 1.300000 Total energy: -504.551353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.551353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.546100 (E_RNA) where: Base-Base interactions energy: -366.110 where: short stacking energy: -135.817 Base-Backbone interact. energy: 0.429 local terms energy: -140.864643 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -30.523 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -422.286955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.286955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.727405 (E_RNA) where: Base-Base interactions energy: -311.009 where: short stacking energy: -122.433 Base-Backbone interact. energy: 1.407 local terms energy: -121.126011 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -17.775 Dist. restrs. and SS energy: 8.440 (S_DIST_RNA) chem. 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: -639.825978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.825978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.196843 (E_RNA) where: Base-Base interactions energy: -460.758 where: short stacking energy: -163.546 Base-Backbone interact. energy: -2.431 local terms energy: -177.007637 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -637.052281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.052281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.812921 (E_RNA) where: Base-Base interactions energy: -454.009 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.181 local terms energy: -183.622147 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 0.761 (S_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: 125 Temperature: 1.000000 Total energy: -625.665509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.665509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.852541 (E_RNA) where: Base-Base interactions energy: -429.665 where: short stacking energy: -155.254 Base-Backbone interact. energy: -1.382 local terms energy: -195.805911 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 1.187 (S_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: 125 Temperature: 1.050000 Total energy: -572.992735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.992735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.036593 (E_RNA) where: Base-Base interactions energy: -406.413 where: short stacking energy: -156.626 Base-Backbone interact. energy: -1.014 local terms energy: -166.609963 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 1.044 (S_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: -562.515763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.515763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.389395 (E_RNA) where: Base-Base interactions energy: -421.424 where: short stacking energy: -155.968 Base-Backbone interact. energy: 1.741 local terms energy: -145.705516 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 2.874 (S_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: 125 Temperature: 1.150000 Total energy: -568.204251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.204251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.878231 (E_RNA) where: Base-Base interactions energy: -406.020 where: short stacking energy: -156.873 Base-Backbone interact. energy: -2.172 local terms energy: -160.686422 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 0.674 (S_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: 125 Temperature: 1.200000 Total energy: -547.418990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.418990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.028212 (E_RNA) where: Base-Base interactions energy: -387.928 where: short stacking energy: -141.555 Base-Backbone interact. energy: -0.555 local terms energy: -159.544886 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 0.609 (S_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: 125 Temperature: 1.250000 Total energy: -528.454886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.454886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.442837 (E_RNA) where: Base-Base interactions energy: -375.761 where: short stacking energy: -145.311 Base-Backbone interact. energy: -0.580 local terms energy: -153.102256 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: 0.988 (S_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: -522.290120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.290120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.969013 (E_RNA) where: Base-Base interactions energy: -373.598 where: short stacking energy: -135.151 Base-Backbone interact. energy: -0.165 local terms energy: -150.206283 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -441.840058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.840058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.199067 (E_RNA) where: Base-Base interactions energy: -306.769 where: short stacking energy: -108.777 Base-Backbone interact. energy: -2.310 local terms energy: -136.119419 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. 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: -646.235971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.235971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.381392 (E_RNA) where: Base-Base interactions energy: -463.046 where: short stacking energy: -167.939 Base-Backbone interact. energy: -1.415 local terms energy: -181.920398 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -648.049387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.049387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.442604 (E_RNA) where: Base-Base interactions energy: -471.100 where: short stacking energy: -181.465 Base-Backbone interact. energy: 1.699 local terms energy: -179.040941 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.393 (S_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: 126 Temperature: 1.000000 Total energy: -621.649018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.649018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.266278 (E_RNA) where: Base-Base interactions energy: -448.222 where: short stacking energy: -158.226 Base-Backbone interact. energy: -1.964 local terms energy: -172.080688 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.617 (S_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: -578.833916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.833916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.783508 (E_RNA) where: Base-Base interactions energy: -400.214 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.294 local terms energy: -179.275995 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 0.950 (S_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: 126 Temperature: 1.100000 Total energy: -594.856874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.856874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.348920 (E_RNA) where: Base-Base interactions energy: -425.779 where: short stacking energy: -163.333 Base-Backbone interact. energy: -1.044 local terms energy: -168.525674 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.492 (S_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: -568.823254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.823254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.396334 (E_RNA) where: Base-Base interactions energy: -417.173 where: short stacking energy: -150.547 Base-Backbone interact. energy: 2.119 local terms energy: -156.342555 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 2.573 (S_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: 126 Temperature: 1.200000 Total energy: -543.186525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.186525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.946892 (E_RNA) where: Base-Base interactions energy: -397.003 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.488 local terms energy: -146.455969 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 0.760 (S_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: 126 Temperature: 1.250000 Total energy: -531.284482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.284482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.408174 (E_RNA) where: Base-Base interactions energy: -386.405 where: short stacking energy: -151.288 Base-Backbone interact. energy: -0.584 local terms energy: -146.419595 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 2.124 (S_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: -504.759861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.759861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.920932 (E_RNA) where: Base-Base interactions energy: -364.645 where: short stacking energy: -136.896 Base-Backbone interact. energy: 1.841 local terms energy: -143.117024 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -459.199186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.199186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.900370 (E_RNA) where: Base-Base interactions energy: -328.701 where: short stacking energy: -130.667 Base-Backbone interact. energy: -1.009 local terms energy: -138.190325 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 8.701 (S_DIST_RNA) chem. 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: -648.130293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.130293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.529155 (E_RNA) where: Base-Base interactions energy: -471.286 where: short stacking energy: -171.300 Base-Backbone interact. energy: -2.483 local terms energy: -174.760386 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -638.474157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.474157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.369835 (E_RNA) where: Base-Base interactions energy: -449.644 where: short stacking energy: -175.173 Base-Backbone interact. energy: -1.875 local terms energy: -187.850391 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -617.759894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.759894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.520100 (E_RNA) where: Base-Base interactions energy: -457.358 where: short stacking energy: -169.242 Base-Backbone interact. energy: 3.210 local terms energy: -164.372611 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -591.513186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.513186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.139943 (E_RNA) where: Base-Base interactions energy: -421.832 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.627 local terms energy: -170.680501 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 1.627 (S_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: 127 Temperature: 1.100000 Total energy: -598.544276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.544276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.239969 (E_RNA) where: Base-Base interactions energy: -440.278 where: short stacking energy: -164.819 Base-Backbone interact. energy: -0.350 local terms energy: -158.612812 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 0.696 (S_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: 127 Temperature: 1.150000 Total energy: -558.924873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.924873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.635372 (E_RNA) where: Base-Base interactions energy: -389.985 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.286 local terms energy: -170.364649 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 1.710 (S_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: -548.580538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.580538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.957845 (E_RNA) where: Base-Base interactions energy: -381.859 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.522 local terms energy: -175.577375 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 9.377 (S_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: 127 Temperature: 1.250000 Total energy: -531.063734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.063734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.154888 (E_RNA) where: Base-Base interactions energy: -376.274 where: short stacking energy: -156.031 Base-Backbone interact. energy: -1.200 local terms energy: -154.680725 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 1.091 (S_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: 127 Temperature: 1.300000 Total energy: -519.963675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.963675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.630128 (E_RNA) where: Base-Base interactions energy: -374.625 where: short stacking energy: -154.784 Base-Backbone interact. energy: -0.583 local terms energy: -149.421836 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -448.910804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.910804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.355787 (E_RNA) where: Base-Base interactions energy: -318.385 where: short stacking energy: -123.078 Base-Backbone interact. energy: -0.575 local terms energy: -135.395608 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -30.562 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. 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: -642.248615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.248615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.483076 (E_RNA) where: Base-Base interactions energy: -463.177 where: short stacking energy: -168.289 Base-Backbone interact. energy: -1.259 local terms energy: -178.047376 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -639.395722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.395722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.725617 (E_RNA) where: Base-Base interactions energy: -461.062 where: short stacking energy: -168.757 Base-Backbone interact. energy: -2.288 local terms energy: -176.375524 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 0.330 (S_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: 128 Temperature: 1.000000 Total energy: -619.434588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.434588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.764902 (E_RNA) where: Base-Base interactions energy: -431.867 where: short stacking energy: -170.137 Base-Backbone interact. energy: 2.112 local terms energy: -191.009647 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. 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: -585.156684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.156684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.374421 (E_RNA) where: Base-Base interactions energy: -419.750 where: short stacking energy: -169.283 Base-Backbone interact. energy: -1.210 local terms energy: -168.413814 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 4.218 (S_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: -565.999918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.999918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.093812 (E_RNA) where: Base-Base interactions energy: -399.590 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.402 local terms energy: -168.102343 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -564.652868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.652868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.234402 (E_RNA) where: Base-Base interactions energy: -423.095 where: short stacking energy: -151.984 Base-Backbone interact. energy: -1.743 local terms energy: -144.396799 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 4.582 (S_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: 128 Temperature: 1.200000 Total energy: -543.849341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.849341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.589278 (E_RNA) where: Base-Base interactions energy: -394.234 where: short stacking energy: -150.641 Base-Backbone interact. energy: -0.573 local terms energy: -150.782164 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -30.921 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -538.103250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.103250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.261732 (E_RNA) where: Base-Base interactions energy: -392.506 where: short stacking energy: -146.953 Base-Backbone interact. energy: -0.148 local terms energy: -148.608242 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 3.158 (S_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: 128 Temperature: 1.300000 Total energy: -448.347208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.347208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.319654 (E_RNA) where: Base-Base interactions energy: -306.225 where: short stacking energy: -111.742 Base-Backbone interact. energy: 2.524 local terms energy: -153.618641 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -25.349 Dist. restrs. and SS energy: 8.972 (S_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: -446.589866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.589866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.031208 (E_RNA) where: Base-Base interactions energy: -334.245 where: short stacking energy: -132.326 Base-Backbone interact. energy: -0.176 local terms energy: -118.609758 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -24.467 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. 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: -648.083032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.083032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.650745 (E_RNA) where: Base-Base interactions energy: -450.549 where: short stacking energy: -171.954 Base-Backbone interact. energy: -1.048 local terms energy: -197.054574 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -623.216316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.216316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.957237 (E_RNA) where: Base-Base interactions energy: -458.444 where: short stacking energy: -172.618 Base-Backbone interact. energy: -2.834 local terms energy: -168.679378 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 6.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -619.801440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.801440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.005187 (E_RNA) where: Base-Base interactions energy: -449.665 where: short stacking energy: -160.821 Base-Backbone interact. energy: -2.111 local terms energy: -168.228787 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. 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: -594.016373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.016373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.848436 (E_RNA) where: Base-Base interactions energy: -431.519 where: short stacking energy: -158.174 Base-Backbone interact. energy: -0.762 local terms energy: -162.567200 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.832 (S_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: -557.951788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.951788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.784629 (E_RNA) where: Base-Base interactions energy: -385.695 where: short stacking energy: -145.725 Base-Backbone interact. energy: -1.295 local terms energy: -171.795345 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -572.188520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.188520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.734027 (E_RNA) where: Base-Base interactions energy: -417.938 where: short stacking energy: -165.240 Base-Backbone interact. energy: 0.298 local terms energy: -155.093619 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 0.546 (S_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: 129 Temperature: 1.200000 Total energy: -540.815006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.815006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.305079 (E_RNA) where: Base-Base interactions energy: -393.195 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.075 local terms energy: -150.035397 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -531.023321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.023321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.253673 (E_RNA) where: Base-Base interactions energy: -386.445 where: short stacking energy: -147.526 Base-Backbone interact. energy: 5.062 local terms energy: -151.871119 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 2.230 (S_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: 129 Temperature: 1.300000 Total energy: -463.699586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.699586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.718020 (E_RNA) where: Base-Base interactions energy: -327.449 where: short stacking energy: -118.905 Base-Backbone interact. energy: -1.262 local terms energy: -141.007187 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -20.886 Dist. restrs. and SS energy: 6.018 (S_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: -483.843382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.843382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.434586 (E_RNA) where: Base-Base interactions energy: -352.633 where: short stacking energy: -144.058 Base-Backbone interact. energy: 2.881 local terms energy: -137.682571 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 3.591 (S_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: 130 Temperature: 0.900000 Total energy: -635.245742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.245742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.342182 (E_RNA) where: Base-Base interactions energy: -454.150 where: short stacking energy: -172.065 Base-Backbone interact. energy: -1.012 local terms energy: -185.180373 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. 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: -629.192057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.192057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.673289 (E_RNA) where: Base-Base interactions energy: -453.564 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.041 local terms energy: -176.067903 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -604.587919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.587919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.495983 (E_RNA) where: Base-Base interactions energy: -441.383 where: short stacking energy: -167.925 Base-Backbone interact. energy: 0.247 local terms energy: -166.359749 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -602.437729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.437729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.125150 (E_RNA) where: Base-Base interactions energy: -434.005 where: short stacking energy: -178.261 Base-Backbone interact. energy: 0.187 local terms energy: -171.307150 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 2.687 (S_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: -563.586486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.586486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.940594 (E_RNA) where: Base-Base interactions energy: -398.500 where: short stacking energy: -157.653 Base-Backbone interact. energy: 0.145 local terms energy: -165.585705 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -568.036961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.036961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.805487 (E_RNA) where: Base-Base interactions energy: -402.479 where: short stacking energy: -157.447 Base-Backbone interact. energy: 1.256 local terms energy: -168.582570 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 1.769 (S_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: 130 Temperature: 1.200000 Total energy: -524.937275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.937275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.244049 (E_RNA) where: Base-Base interactions energy: -384.862 where: short stacking energy: -140.172 Base-Backbone interact. energy: -1.407 local terms energy: -147.974906 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -33.457 Dist. restrs. and SS energy: 9.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -522.725720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.725720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.894542 (E_RNA) where: Base-Base interactions energy: -366.185 where: short stacking energy: -136.289 Base-Backbone interact. energy: -0.174 local terms energy: -158.535558 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 2.169 (S_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: 130 Temperature: 1.300000 Total energy: -508.125278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.125278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.300875 (E_RNA) where: Base-Base interactions energy: -363.682 where: short stacking energy: -139.476 Base-Backbone interact. energy: -1.443 local terms energy: -145.176311 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -447.136437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.136437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.369839 (E_RNA) where: Base-Base interactions energy: -314.990 where: short stacking energy: -115.053 Base-Backbone interact. energy: -1.344 local terms energy: -137.035069 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: 6.233 (S_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: 131 Temperature: 0.900000 Total energy: -627.183498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.183498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.412556 (E_RNA) where: Base-Base interactions energy: -463.133 where: short stacking energy: -173.312 Base-Backbone interact. energy: -1.703 local terms energy: -163.575771 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. 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: -635.324452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.324452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.528756 (E_RNA) where: Base-Base interactions energy: -457.841 where: short stacking energy: -168.026 Base-Backbone interact. energy: -1.360 local terms energy: -176.327704 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -634.870921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.870921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.129623 (E_RNA) where: Base-Base interactions energy: -461.604 where: short stacking energy: -168.406 Base-Backbone interact. energy: -1.171 local terms energy: -172.355082 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -602.803069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.803069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.428162 (E_RNA) where: Base-Base interactions energy: -430.966 where: short stacking energy: -153.079 Base-Backbone interact. energy: -0.446 local terms energy: -172.015764 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -573.600324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.600324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.275366 (E_RNA) where: Base-Base interactions energy: -411.000 where: short stacking energy: -158.587 Base-Backbone interact. energy: 0.913 local terms energy: -164.188253 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -559.284426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.284426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.673676 (E_RNA) where: Base-Base interactions energy: -403.732 where: short stacking energy: -144.881 Base-Backbone interact. energy: 1.477 local terms energy: -157.419148 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 0.389 (S_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: 131 Temperature: 1.200000 Total energy: -519.884106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.884106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.132641 (E_RNA) where: Base-Base interactions energy: -368.793 where: short stacking energy: -149.542 Base-Backbone interact. energy: 1.228 local terms energy: -155.567983 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 3.249 (S_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: 131 Temperature: 1.250000 Total energy: -539.980292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.980292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.815201 (E_RNA) where: Base-Base interactions energy: -389.148 where: short stacking energy: -151.609 Base-Backbone interact. energy: 0.527 local terms energy: -157.194833 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 5.835 (S_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: -500.704391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.704391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.399442 (E_RNA) where: Base-Base interactions energy: -352.378 where: short stacking energy: -136.306 Base-Backbone interact. energy: 1.145 local terms energy: -152.166675 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -451.669681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.669681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.470617 (E_RNA) where: Base-Base interactions energy: -313.552 where: short stacking energy: -124.118 Base-Backbone interact. energy: 0.136 local terms energy: -145.054238 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -27.307 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. 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: -635.385899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.385899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.023189 (E_RNA) where: Base-Base interactions energy: -455.321 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.870 local terms energy: -180.831700 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -639.457429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.457429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.909288 (E_RNA) where: Base-Base interactions energy: -454.588 where: short stacking energy: -159.272 Base-Backbone interact. energy: -2.998 local terms energy: -182.322834 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 0.452 (S_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: 132 Temperature: 1.000000 Total energy: -627.663024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.663024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.209466 (E_RNA) where: Base-Base interactions energy: -450.058 where: short stacking energy: -158.183 Base-Backbone interact. energy: 3.533 local terms energy: -181.684314 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. 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: -606.356396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.356396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.597478 (E_RNA) where: Base-Base interactions energy: -424.388 where: short stacking energy: -164.760 Base-Backbone interact. energy: -1.373 local terms energy: -180.836451 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 0.241 (S_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: 132 Temperature: 1.100000 Total energy: -577.786967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.786967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.893213 (E_RNA) where: Base-Base interactions energy: -413.539 where: short stacking energy: -156.381 Base-Backbone interact. energy: -1.573 local terms energy: -163.780958 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -571.733860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.733860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.334291 (E_RNA) where: Base-Base interactions energy: -412.923 where: short stacking energy: -154.182 Base-Backbone interact. energy: -0.993 local terms energy: -158.418409 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.600 (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: 132 Temperature: 1.200000 Total energy: -526.077676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.077676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.048649 (E_RNA) where: Base-Base interactions energy: -362.021 where: short stacking energy: -146.295 Base-Backbone interact. energy: 1.847 local terms energy: -170.874140 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -525.525232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.525232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.047891 (E_RNA) where: Base-Base interactions energy: -357.958 where: short stacking energy: -145.827 Base-Backbone interact. energy: -1.752 local terms energy: -168.338543 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 2.523 (S_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: -497.975926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.975926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.035872 (E_RNA) where: Base-Base interactions energy: -359.025 where: short stacking energy: -138.915 Base-Backbone interact. energy: -1.423 local terms energy: -138.588102 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -446.271127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.271127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.232750 (E_RNA) where: Base-Base interactions energy: -322.953 where: short stacking energy: -126.828 Base-Backbone interact. energy: -0.724 local terms energy: -131.555412 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 8.962 (S_DIST_RNA) chem. 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: -647.055118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.055118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.092107 (E_RNA) where: Base-Base interactions energy: -480.162 where: short stacking energy: -180.615 Base-Backbone interact. energy: -0.915 local terms energy: -167.014585 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -643.182273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.182273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.473362 (E_RNA) where: Base-Base interactions energy: -462.651 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.923 local terms energy: -179.899426 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 0.291 (S_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: 133 Temperature: 1.000000 Total energy: -629.852126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.852126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.261010 (E_RNA) where: Base-Base interactions energy: -449.285 where: short stacking energy: -155.203 Base-Backbone interact. energy: -1.057 local terms energy: -179.919254 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 0.409 (S_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: 133 Temperature: 1.050000 Total energy: -580.071586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.071586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.108751 (E_RNA) where: Base-Base interactions energy: -408.962 where: short stacking energy: -168.362 Base-Backbone interact. energy: -1.117 local terms energy: -171.029875 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 1.037 (S_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: -590.821576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.821576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.525015 (E_RNA) where: Base-Base interactions energy: -412.417 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.777 local terms energy: -178.330655 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.703 (S_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: 133 Temperature: 1.150000 Total energy: -565.847527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.847527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.823532 (E_RNA) where: Base-Base interactions energy: -406.433 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.859 local terms energy: -160.532189 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -564.909624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.909624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.414515 (E_RNA) where: Base-Base interactions energy: -400.691 where: short stacking energy: -153.628 Base-Backbone interact. energy: -0.975 local terms energy: -163.748688 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 0.505 (S_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: 133 Temperature: 1.250000 Total energy: -532.745735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.745735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.807237 (E_RNA) where: Base-Base interactions energy: -377.851 where: short stacking energy: -143.651 Base-Backbone interact. energy: 0.952 local terms energy: -161.908218 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -526.584821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.584821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.969161 (E_RNA) where: Base-Base interactions energy: -373.113 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.736 local terms energy: -155.120511 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -456.189767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.189767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.509755 (E_RNA) where: Base-Base interactions energy: -311.968 where: short stacking energy: -121.843 Base-Backbone interact. energy: -0.665 local terms energy: -149.877197 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 6.320 (S_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: 134 Temperature: 0.900000 Total energy: -657.650686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.650686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.083760 (E_RNA) where: Base-Base interactions energy: -466.307 where: short stacking energy: -171.138 Base-Backbone interact. energy: -0.737 local terms energy: -191.040686 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. 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: -628.871135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.871135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.189602 (E_RNA) where: Base-Base interactions energy: -457.788 where: short stacking energy: -159.967 Base-Backbone interact. energy: 0.026 local terms energy: -171.427288 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -622.686243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.686243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.078970 (E_RNA) where: Base-Base interactions energy: -440.420 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.853 local terms energy: -181.806281 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 0.393 (S_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: 134 Temperature: 1.050000 Total energy: -582.970620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.970620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.634683 (E_RNA) where: Base-Base interactions energy: -410.756 where: short stacking energy: -149.905 Base-Backbone interact. energy: -2.043 local terms energy: -171.834935 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 1.664 (S_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: 134 Temperature: 1.100000 Total energy: -571.418024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.418024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.120274 (E_RNA) where: Base-Base interactions energy: -402.877 where: short stacking energy: -159.257 Base-Backbone interact. energy: -1.690 local terms energy: -167.553283 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -535.574295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.574295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.468528 (E_RNA) where: Base-Base interactions energy: -388.287 where: short stacking energy: -145.208 Base-Backbone interact. energy: -0.642 local terms energy: -147.539767 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 0.894 (S_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: 134 Temperature: 1.200000 Total energy: -556.440060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.440060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.954025 (E_RNA) where: Base-Base interactions energy: -406.539 where: short stacking energy: -160.293 Base-Backbone interact. energy: -1.647 local terms energy: -151.768331 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 3.514 (S_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: 134 Temperature: 1.250000 Total energy: -536.869940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.869940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.730390 (E_RNA) where: Base-Base interactions energy: -387.887 where: short stacking energy: -147.480 Base-Backbone interact. energy: -0.871 local terms energy: -151.972315 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -493.799234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.799234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.450572 (E_RNA) where: Base-Base interactions energy: -353.692 where: short stacking energy: -131.781 Base-Backbone interact. energy: 2.303 local terms energy: -147.061452 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -416.308085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.308085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.297848 (E_RNA) where: Base-Base interactions energy: -292.962 where: short stacking energy: -116.641 Base-Backbone interact. energy: -0.293 local terms energy: -128.042864 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -21.535 Dist. restrs. and SS energy: 4.990 (S_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: 135 Temperature: 0.900000 Total energy: -655.100288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.100288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.592252 (E_RNA) where: Base-Base interactions energy: -475.220 where: short stacking energy: -169.371 Base-Backbone interact. energy: -1.175 local terms energy: -179.197232 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 0.492 (S_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: 135 Temperature: 0.950000 Total energy: -640.315096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.315096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.027351 (E_RNA) where: Base-Base interactions energy: -459.883 where: short stacking energy: -173.812 Base-Backbone interact. energy: -0.902 local terms energy: -180.242305 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 0.712 (S_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: -609.790406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.790406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.463234 (E_RNA) where: Base-Base interactions energy: -443.230 where: short stacking energy: -152.838 Base-Backbone interact. energy: -1.002 local terms energy: -166.230509 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -604.820182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.820182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.665583 (E_RNA) where: Base-Base interactions energy: -424.724 where: short stacking energy: -169.430 Base-Backbone interact. energy: -1.828 local terms energy: -179.113293 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.845 (S_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: 135 Temperature: 1.100000 Total energy: -591.521906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.521906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.872655 (E_RNA) where: Base-Base interactions energy: -433.618 where: short stacking energy: -160.276 Base-Backbone interact. energy: -1.447 local terms energy: -157.807754 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 1.351 (S_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: 135 Temperature: 1.150000 Total energy: -585.005857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.005857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.156618 (E_RNA) where: Base-Base interactions energy: -425.391 where: short stacking energy: -154.013 Base-Backbone interact. energy: -0.577 local terms energy: -160.188867 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 1.151 (S_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: 135 Temperature: 1.200000 Total energy: -555.204752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.204752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.641946 (E_RNA) where: Base-Base interactions energy: -393.778 where: short stacking energy: -143.453 Base-Backbone interact. energy: -0.879 local terms energy: -160.985505 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -45.731 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -511.879221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.879221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.881343 (E_RNA) where: Base-Base interactions energy: -377.508 where: short stacking energy: -150.172 Base-Backbone interact. energy: -1.063 local terms energy: -134.310485 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 1.002 (S_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: -511.921150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.921150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.184534 (E_RNA) where: Base-Base interactions energy: -362.641 where: short stacking energy: -137.969 Base-Backbone interact. energy: -0.551 local terms energy: -151.992083 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -405.771875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.771875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.006496 (E_RNA) where: Base-Base interactions energy: -311.141 where: short stacking energy: -113.428 Base-Backbone interact. energy: -0.088 local terms energy: -103.778216 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -25.400 Dist. restrs. and SS energy: 9.235 (S_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: 136 Temperature: 0.900000 Total energy: -640.162768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.162768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.503304 (E_RNA) where: Base-Base interactions energy: -465.532 where: short stacking energy: -170.894 Base-Backbone interact. energy: 1.042 local terms energy: -176.013017 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -634.834080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.834080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.397186 (E_RNA) where: Base-Base interactions energy: -453.177 where: short stacking energy: -166.668 Base-Backbone interact. energy: 0.042 local terms energy: -182.262061 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.563 (S_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: 136 Temperature: 1.000000 Total energy: -611.299566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.299566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.671904 (E_RNA) where: Base-Base interactions energy: -430.964 where: short stacking energy: -175.596 Base-Backbone interact. energy: -0.888 local terms energy: -179.819975 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.372 (S_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: 136 Temperature: 1.050000 Total energy: -598.799157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.799157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.352052 (E_RNA) where: Base-Base interactions energy: -440.536 where: short stacking energy: -164.305 Base-Backbone interact. energy: 2.491 local terms energy: -161.306673 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 0.553 (S_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: 136 Temperature: 1.100000 Total energy: -549.984137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.984137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.331608 (E_RNA) where: Base-Base interactions energy: -400.868 where: short stacking energy: -149.491 Base-Backbone interact. energy: -0.333 local terms energy: -151.130737 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 2.347 (S_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: 136 Temperature: 1.150000 Total energy: -550.733221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.733221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.878460 (E_RNA) where: Base-Base interactions energy: -394.535 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.781 local terms energy: -158.562343 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 3.145 (S_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: 136 Temperature: 1.200000 Total energy: -543.692344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.692344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.745035 (E_RNA) where: Base-Base interactions energy: -387.793 where: short stacking energy: -155.194 Base-Backbone interact. energy: -0.463 local terms energy: -156.488652 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 1.053 (S_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: 136 Temperature: 1.250000 Total energy: -530.876148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.876148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.263591 (E_RNA) where: Base-Base interactions energy: -375.282 where: short stacking energy: -132.779 Base-Backbone interact. energy: -0.494 local terms energy: -155.487297 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 0.387 (S_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: -509.619606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.619606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.221892 (E_RNA) where: Base-Base interactions energy: -368.086 where: short stacking energy: -145.671 Base-Backbone interact. energy: -0.899 local terms energy: -143.236785 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -428.589066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.589066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.093360 (E_RNA) where: Base-Base interactions energy: -323.256 where: short stacking energy: -126.713 Base-Backbone interact. energy: -0.327 local terms energy: -115.510323 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 10.504 (S_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: 137 Temperature: 0.900000 Total energy: -643.639951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.639951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.144908 (E_RNA) where: Base-Base interactions energy: -459.825 where: short stacking energy: -168.783 Base-Backbone interact. energy: -0.111 local terms energy: -184.208789 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -626.700075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.700075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.026758 (E_RNA) where: Base-Base interactions energy: -460.327 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.553 local terms energy: -171.147270 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -626.863234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.863234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.292736 (E_RNA) where: Base-Base interactions energy: -456.625 where: short stacking energy: -174.815 Base-Backbone interact. energy: -0.890 local terms energy: -169.777685 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.430 (S_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: 137 Temperature: 1.050000 Total energy: -588.735226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.735226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.652871 (E_RNA) where: Base-Base interactions energy: -417.623 where: short stacking energy: -160.144 Base-Backbone interact. energy: -1.218 local terms energy: -170.811912 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 0.918 (S_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: 137 Temperature: 1.100000 Total energy: -579.071901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.071901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.383076 (E_RNA) where: Base-Base interactions energy: -429.922 where: short stacking energy: -160.990 Base-Backbone interact. energy: 1.367 local terms energy: -150.828629 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 0.311 (S_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: 137 Temperature: 1.150000 Total energy: -545.602645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.602645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.242684 (E_RNA) where: Base-Base interactions energy: -389.272 where: short stacking energy: -151.555 Base-Backbone interact. energy: -0.143 local terms energy: -158.827853 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 2.640 (S_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: 137 Temperature: 1.200000 Total energy: -544.223932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.223932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.659111 (E_RNA) where: Base-Base interactions energy: -378.562 where: short stacking energy: -144.243 Base-Backbone interact. energy: -1.615 local terms energy: -165.482706 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 1.435 (S_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: -522.232359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.232359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.484512 (E_RNA) where: Base-Base interactions energy: -384.360 where: short stacking energy: -142.108 Base-Backbone interact. energy: -1.109 local terms energy: -139.015968 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -529.969771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.969771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.902207 (E_RNA) where: Base-Base interactions energy: -372.142 where: short stacking energy: -142.383 Base-Backbone interact. energy: 0.380 local terms energy: -160.140425 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -436.143788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.143788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.341002 (E_RNA) where: Base-Base interactions energy: -304.590 where: short stacking energy: -126.360 Base-Backbone interact. energy: 0.113 local terms energy: -140.863736 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 9.197 (S_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: 138 Temperature: 0.900000 Total energy: -645.543003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.543003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.881077 (E_RNA) where: Base-Base interactions energy: -463.786 where: short stacking energy: -177.638 Base-Backbone interact. energy: -1.160 local terms energy: -180.935025 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -643.575098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.575098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.274446 (E_RNA) where: Base-Base interactions energy: -460.007 where: short stacking energy: -179.769 Base-Backbone interact. energy: -0.675 local terms energy: -183.592424 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -615.997284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.997284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.622905 (E_RNA) where: Base-Base interactions energy: -436.347 where: short stacking energy: -178.424 Base-Backbone interact. energy: -0.163 local terms energy: -180.112571 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.626 (S_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: 138 Temperature: 1.050000 Total energy: -587.435988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.435988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.928716 (E_RNA) where: Base-Base interactions energy: -418.443 where: short stacking energy: -172.886 Base-Backbone interact. energy: -1.916 local terms energy: -169.569664 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 2.493 (S_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: 138 Temperature: 1.100000 Total energy: -562.123483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.123483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.027224 (E_RNA) where: Base-Base interactions energy: -397.537 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.831 local terms energy: -166.659165 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 2.904 (S_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: 138 Temperature: 1.150000 Total energy: -556.047231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.047231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.790493 (E_RNA) where: Base-Base interactions energy: -398.092 where: short stacking energy: -156.302 Base-Backbone interact. energy: -2.041 local terms energy: -156.657058 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.743 (S_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: 138 Temperature: 1.200000 Total energy: -536.611588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.611588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.907289 (E_RNA) where: Base-Base interactions energy: -390.265 where: short stacking energy: -150.203 Base-Backbone interact. energy: -1.347 local terms energy: -146.295058 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 1.296 (S_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: -519.199674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.199674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.948168 (E_RNA) where: Base-Base interactions energy: -364.748 where: short stacking energy: -133.185 Base-Backbone interact. energy: -0.812 local terms energy: -154.387908 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -32.691 Dist. restrs. and SS energy: 0.748 (S_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: 138 Temperature: 1.300000 Total energy: -521.150733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.150733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.537830 (E_RNA) where: Base-Base interactions energy: -367.573 where: short stacking energy: -130.921 Base-Backbone interact. energy: 1.227 local terms energy: -156.191196 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -430.519391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.519391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.641896 (E_RNA) where: Base-Base interactions energy: -316.809 where: short stacking energy: -122.269 Base-Backbone interact. energy: 2.758 local terms energy: -124.590179 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 8.123 (S_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: 139 Temperature: 0.900000 Total energy: -653.377486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.377486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.263150 (E_RNA) where: Base-Base interactions energy: -469.019 where: short stacking energy: -171.817 Base-Backbone interact. energy: -2.112 local terms energy: -183.131980 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -626.082455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.082455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.647592 (E_RNA) where: Base-Base interactions energy: -458.868 where: short stacking energy: -180.664 Base-Backbone interact. energy: -1.194 local terms energy: -166.585707 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 0.565 (S_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: 139 Temperature: 1.000000 Total energy: -631.896062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.896062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.205903 (E_RNA) where: Base-Base interactions energy: -464.295 where: short stacking energy: -177.576 Base-Backbone interact. energy: 1.380 local terms energy: -169.290835 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 0.310 (S_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: 139 Temperature: 1.050000 Total energy: -572.927587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.927587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.805661 (E_RNA) where: Base-Base interactions energy: -409.520 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.650 local terms energy: -163.636326 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 0.878 (S_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: 139 Temperature: 1.100000 Total energy: -568.587966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.587966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.077231 (E_RNA) where: Base-Base interactions energy: -398.545 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.517 local terms energy: -172.014743 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 2.489 (S_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: 139 Temperature: 1.150000 Total energy: -569.972958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.972958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.097022 (E_RNA) where: Base-Base interactions energy: -421.167 where: short stacking energy: -150.041 Base-Backbone interact. energy: -1.942 local terms energy: -147.988620 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 1.124 (S_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: -520.536656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.536656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.713679 (E_RNA) where: Base-Base interactions energy: -369.707 where: short stacking energy: -138.643 Base-Backbone interact. energy: -1.686 local terms energy: -154.320313 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 5.177 (S_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: 139 Temperature: 1.250000 Total energy: -531.484327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.484327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.592152 (E_RNA) where: Base-Base interactions energy: -376.084 where: short stacking energy: -143.752 Base-Backbone interact. energy: -1.018 local terms energy: -155.489888 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 1.108 (S_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: -494.603072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.603072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.203895 (E_RNA) where: Base-Base interactions energy: -358.959 where: short stacking energy: -140.035 Base-Backbone interact. energy: 1.554 local terms energy: -140.798771 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -423.675174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.675174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.911651 (E_RNA) where: Base-Base interactions energy: -304.332 where: short stacking energy: -119.736 Base-Backbone interact. energy: -1.092 local terms energy: -126.487867 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 8.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -638.630182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.630182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.668483 (E_RNA) where: Base-Base interactions energy: -458.153 where: short stacking energy: -173.510 Base-Backbone interact. energy: 0.006 local terms energy: -180.522012 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 0.038 (S_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: 140 Temperature: 0.950000 Total energy: -644.561184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.561184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.141398 (E_RNA) where: Base-Base interactions energy: -464.237 where: short stacking energy: -160.750 Base-Backbone interact. energy: -1.139 local terms energy: -179.765918 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -627.294123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.294123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.238190 (E_RNA) where: Base-Base interactions energy: -443.104 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.457 local terms energy: -185.677663 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 1.944 (S_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: 140 Temperature: 1.050000 Total energy: -586.144549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.144549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.786287 (E_RNA) where: Base-Base interactions energy: -410.454 where: short stacking energy: -154.563 Base-Backbone interact. energy: -0.200 local terms energy: -177.132248 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 1.642 (S_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: 140 Temperature: 1.100000 Total energy: -577.638730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.638730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.596548 (E_RNA) where: Base-Base interactions energy: -398.785 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.942 local terms energy: -180.869682 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 2.958 (S_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: 140 Temperature: 1.150000 Total energy: -563.041179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.041179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.476525 (E_RNA) where: Base-Base interactions energy: -402.996 where: short stacking energy: -167.485 Base-Backbone interact. energy: 0.922 local terms energy: -162.401826 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 1.435 (S_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: 140 Temperature: 1.200000 Total energy: -525.640164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.640164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.938234 (E_RNA) where: Base-Base interactions energy: -375.805 where: short stacking energy: -138.196 Base-Backbone interact. energy: -1.105 local terms energy: -158.028194 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: 9.298 (S_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: 140 Temperature: 1.250000 Total energy: -493.651148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.651148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.318530 (E_RNA) where: Base-Base interactions energy: -357.490 where: short stacking energy: -137.454 Base-Backbone interact. energy: 6.894 local terms energy: -147.722170 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -29.907 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -460.203030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.203030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.806023 (E_RNA) where: Base-Base interactions energy: -326.669 where: short stacking energy: -133.642 Base-Backbone interact. energy: -0.585 local terms energy: -139.551873 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 6.603 (S_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: -499.791592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.791592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.525422 (E_RNA) where: Base-Base interactions energy: -342.524 where: short stacking energy: -133.107 Base-Backbone interact. energy: -0.295 local terms energy: -159.706338 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -637.936621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.936621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.640862 (E_RNA) where: Base-Base interactions energy: -456.917 where: short stacking energy: -175.023 Base-Backbone interact. energy: -1.060 local terms energy: -181.663718 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -640.310659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.310659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.631868 (E_RNA) where: Base-Base interactions energy: -461.079 where: short stacking energy: -171.407 Base-Backbone interact. energy: -2.138 local terms energy: -179.415315 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -650.840665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.840665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.671987 (E_RNA) where: Base-Base interactions energy: -463.324 where: short stacking energy: -177.423 Base-Backbone interact. energy: -1.059 local terms energy: -187.289044 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -601.841018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.841018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.985607 (E_RNA) where: Base-Base interactions energy: -418.803 where: short stacking energy: -172.420 Base-Backbone interact. energy: -1.323 local terms energy: -181.859663 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.145 (S_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: 141 Temperature: 1.100000 Total energy: -572.008520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.008520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.492060 (E_RNA) where: Base-Base interactions energy: -407.591 where: short stacking energy: -159.668 Base-Backbone interact. energy: 0.275 local terms energy: -165.176517 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 0.484 (S_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: 141 Temperature: 1.150000 Total energy: -581.109390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.109390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.199122 (E_RNA) where: Base-Base interactions energy: -424.156 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.935 local terms energy: -161.108005 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 5.090 (S_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: 141 Temperature: 1.200000 Total energy: -521.442355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.442355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.497361 (E_RNA) where: Base-Base interactions energy: -377.419 where: short stacking energy: -144.725 Base-Backbone interact. energy: 2.594 local terms energy: -147.672568 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 1.055 (S_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: 141 Temperature: 1.250000 Total energy: -446.791762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.791762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.418596 (E_RNA) where: Base-Base interactions energy: -330.398 where: short stacking energy: -128.829 Base-Backbone interact. energy: -0.323 local terms energy: -122.698056 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 6.627 (S_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: 141 Temperature: 1.300000 Total energy: -469.785825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.785825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.357813 (E_RNA) where: Base-Base interactions energy: -331.498 where: short stacking energy: -124.402 Base-Backbone interact. energy: -0.313 local terms energy: -140.546961 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 2.572 (S_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: -508.041502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.041502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.860179 (E_RNA) where: Base-Base interactions energy: -372.822 where: short stacking energy: -140.084 Base-Backbone interact. energy: -0.677 local terms energy: -139.361163 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -654.868489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.868489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.545643 (E_RNA) where: Base-Base interactions energy: -469.625 where: short stacking energy: -177.777 Base-Backbone interact. energy: -3.013 local terms energy: -182.906960 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -650.340687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.340687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.099072 (E_RNA) where: Base-Base interactions energy: -465.051 where: short stacking energy: -169.414 Base-Backbone interact. energy: 0.263 local terms energy: -186.311592 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -622.746674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.746674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.257488 (E_RNA) where: Base-Base interactions energy: -445.259 where: short stacking energy: -166.589 Base-Backbone interact. energy: -1.978 local terms energy: -177.020170 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 1.511 (S_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: 142 Temperature: 1.050000 Total energy: -587.531980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.531980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.587715 (E_RNA) where: Base-Base interactions energy: -411.529 where: short stacking energy: -153.107 Base-Backbone interact. energy: -1.407 local terms energy: -176.652183 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 2.056 (S_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: 142 Temperature: 1.100000 Total energy: -564.256482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.256482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.021333 (E_RNA) where: Base-Base interactions energy: -413.274 where: short stacking energy: -165.477 Base-Backbone interact. energy: 1.259 local terms energy: -153.005626 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 0.765 (S_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: 142 Temperature: 1.150000 Total energy: -559.827101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.827101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.370115 (E_RNA) where: Base-Base interactions energy: -399.077 where: short stacking energy: -150.638 Base-Backbone interact. energy: -0.733 local terms energy: -164.560932 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 4.543 (S_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: 142 Temperature: 1.200000 Total energy: -538.902125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.902125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.162117 (E_RNA) where: Base-Base interactions energy: -381.490 where: short stacking energy: -140.855 Base-Backbone interact. energy: -0.231 local terms energy: -157.441199 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 0.260 (S_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: -429.649979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.649979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.293800 (E_RNA) where: Base-Base interactions energy: -298.884 where: short stacking energy: -128.741 Base-Backbone interact. energy: 2.057 local terms energy: -143.466753 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -28.208 Dist. restrs. and SS energy: 10.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -516.275163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.275163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.034890 (E_RNA) where: Base-Base interactions energy: -346.135 where: short stacking energy: -136.088 Base-Backbone interact. energy: -0.506 local terms energy: -172.393815 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 2.760 (S_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: 142 Temperature: 1.350000 Total energy: -449.460152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.460152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.224727 (E_RNA) where: Base-Base interactions energy: -324.275 where: short stacking energy: -124.587 Base-Backbone interact. energy: -0.903 local terms energy: -129.046110 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -665.202006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.202006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.180850 (E_RNA) where: Base-Base interactions energy: -477.384 where: short stacking energy: -185.500 Base-Backbone interact. energy: -1.739 local terms energy: -187.057169 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -624.614448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.614448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.147634 (E_RNA) where: Base-Base interactions energy: -449.145 where: short stacking energy: -180.930 Base-Backbone interact. energy: -0.490 local terms energy: -176.513484 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -632.560725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.560725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.652825 (E_RNA) where: Base-Base interactions energy: -458.251 where: short stacking energy: -163.836 Base-Backbone interact. energy: -2.068 local terms energy: -173.333957 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 1.092 (S_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: 143 Temperature: 1.050000 Total energy: -597.025821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.025821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.330981 (E_RNA) where: Base-Base interactions energy: -417.593 where: short stacking energy: -157.295 Base-Backbone interact. energy: -1.058 local terms energy: -178.679841 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.305 (S_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: -559.592128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.592128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.198580 (E_RNA) where: Base-Base interactions energy: -409.745 where: short stacking energy: -157.402 Base-Backbone interact. energy: -1.291 local terms energy: -151.162477 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -566.789450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.789450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.346142 (E_RNA) where: Base-Base interactions energy: -384.907 where: short stacking energy: -164.696 Base-Backbone interact. energy: 1.073 local terms energy: -184.511810 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -561.166670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.166670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.901921 (E_RNA) where: Base-Base interactions energy: -397.550 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.479 local terms energy: -165.872521 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -509.760909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.760909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.305738 (E_RNA) where: Base-Base interactions energy: -371.417 where: short stacking energy: -146.043 Base-Backbone interact. energy: -0.773 local terms energy: -141.115857 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 3.545 (S_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: -452.865316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.865316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.597536 (E_RNA) where: Base-Base interactions energy: -319.992 where: short stacking energy: -134.543 Base-Backbone interact. energy: -0.887 local terms energy: -146.719294 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -28.631 Dist. restrs. and SS energy: 14.732 (S_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: 143 Temperature: 1.350000 Total energy: -470.371620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.371620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.301977 (E_RNA) where: Base-Base interactions energy: -349.914 where: short stacking energy: -128.121 Base-Backbone interact. energy: -0.601 local terms energy: -127.786920 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -647.098942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.098942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.236374 (E_RNA) where: Base-Base interactions energy: -465.190 where: short stacking energy: -183.049 Base-Backbone interact. energy: -1.014 local terms energy: -181.031853 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -627.209590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.209590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.308544 (E_RNA) where: Base-Base interactions energy: -448.229 where: short stacking energy: -167.189 Base-Backbone interact. energy: -1.126 local terms energy: -180.953424 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -620.335255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.335255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.504887 (E_RNA) where: Base-Base interactions energy: -460.613 where: short stacking energy: -168.283 Base-Backbone interact. energy: -1.461 local terms energy: -158.431638 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 0.170 (S_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: 144 Temperature: 1.050000 Total energy: -573.500826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.500826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.272338 (E_RNA) where: Base-Base interactions energy: -400.931 where: short stacking energy: -164.338 Base-Backbone interact. energy: -1.079 local terms energy: -175.262525 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -561.073403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.073403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.348952 (E_RNA) where: Base-Base interactions energy: -392.672 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.179 local terms energy: -170.497971 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -553.651396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.651396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.096865 (E_RNA) where: Base-Base interactions energy: -388.582 where: short stacking energy: -154.890 Base-Backbone interact. energy: -1.072 local terms energy: -165.443405 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 1.445 (S_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: 144 Temperature: 1.200000 Total energy: -585.523974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.523974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.787192 (E_RNA) where: Base-Base interactions energy: -427.428 where: short stacking energy: -165.534 Base-Backbone interact. energy: 0.194 local terms energy: -161.553794 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 3.263 (S_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: 144 Temperature: 1.250000 Total energy: -506.622705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.622705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.229775 (E_RNA) where: Base-Base interactions energy: -358.630 where: short stacking energy: -133.588 Base-Backbone interact. energy: 0.376 local terms energy: -150.976131 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 2.607 (S_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: 144 Temperature: 1.300000 Total energy: -494.278326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.278326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.620562 (E_RNA) where: Base-Base interactions energy: -356.067 where: short stacking energy: -130.875 Base-Backbone interact. energy: -0.626 local terms energy: -138.926965 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -428.500283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.500283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.919320 (E_RNA) where: Base-Base interactions energy: -298.500 where: short stacking energy: -126.210 Base-Backbone interact. energy: 1.462 local terms energy: -139.881775 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 8.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -650.445819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.445819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.663747 (E_RNA) where: Base-Base interactions energy: -464.111 where: short stacking energy: -180.846 Base-Backbone interact. energy: -0.620 local terms energy: -185.932740 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.218 (S_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: 145 Temperature: 0.950000 Total energy: -644.167308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.167308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.082223 (E_RNA) where: Base-Base interactions energy: -460.037 where: short stacking energy: -167.586 Base-Backbone interact. energy: 0.291 local terms energy: -185.335957 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: 0.915 (S_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: 145 Temperature: 1.000000 Total energy: -625.027843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.027843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.603427 (E_RNA) where: Base-Base interactions energy: -448.470 where: short stacking energy: -168.984 Base-Backbone interact. energy: -1.411 local terms energy: -175.723275 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 0.576 (S_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: 145 Temperature: 1.050000 Total energy: -586.818049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.818049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.921354 (E_RNA) where: Base-Base interactions energy: -421.692 where: short stacking energy: -160.529 Base-Backbone interact. energy: 1.331 local terms energy: -167.559753 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 1.103 (S_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: 145 Temperature: 1.100000 Total energy: -560.965849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.965849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.705432 (E_RNA) where: Base-Base interactions energy: -399.715 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.181 local terms energy: -161.809576 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.740 (S_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: 145 Temperature: 1.150000 Total energy: -586.935400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.935400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.888252 (E_RNA) where: Base-Base interactions energy: -417.772 where: short stacking energy: -160.303 Base-Backbone interact. energy: 0.949 local terms energy: -174.065199 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -544.954502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.954502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.988817 (E_RNA) where: Base-Base interactions energy: -405.951 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.815 local terms energy: -145.223055 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 7.034 (S_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: 145 Temperature: 1.250000 Total energy: -512.013156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.013156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.120801 (E_RNA) where: Base-Base interactions energy: -360.682 where: short stacking energy: -153.450 Base-Backbone interact. energy: -0.400 local terms energy: -153.039420 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 2.108 (S_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: 145 Temperature: 1.300000 Total energy: -509.853685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.853685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.811677 (E_RNA) where: Base-Base interactions energy: -368.484 where: short stacking energy: -135.838 Base-Backbone interact. energy: 1.469 local terms energy: -146.797101 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -390.490171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.490171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.933790 (E_RNA) where: Base-Base interactions energy: -276.257 where: short stacking energy: -104.368 Base-Backbone interact. energy: 0.238 local terms energy: -124.914553 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 10.444 (S_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: 146 Temperature: 0.900000 Total energy: -653.379245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.379245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.920952 (E_RNA) where: Base-Base interactions energy: -477.539 where: short stacking energy: -177.041 Base-Backbone interact. energy: 1.060 local terms energy: -177.442200 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -631.205252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.205252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.417490 (E_RNA) where: Base-Base interactions energy: -458.178 where: short stacking energy: -176.115 Base-Backbone interact. energy: -0.210 local terms energy: -173.029852 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.212 (S_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: 146 Temperature: 1.000000 Total energy: -625.156064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.156064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.648444 (E_RNA) where: Base-Base interactions energy: -452.157 where: short stacking energy: -161.267 Base-Backbone interact. energy: -1.858 local terms energy: -172.633827 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 1.492 (S_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: 146 Temperature: 1.050000 Total energy: -573.292012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.292012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.325418 (E_RNA) where: Base-Base interactions energy: -411.724 where: short stacking energy: -156.485 Base-Backbone interact. energy: -1.116 local terms energy: -161.484869 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -598.718523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.718523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.753966 (E_RNA) where: Base-Base interactions energy: -435.766 where: short stacking energy: -151.747 Base-Backbone interact. energy: -0.099 local terms energy: -163.888508 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 1.035 (S_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: -568.107012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.107012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.778104 (E_RNA) where: Base-Base interactions energy: -405.062 where: short stacking energy: -151.376 Base-Backbone interact. energy: 1.475 local terms energy: -167.190295 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 2.671 (S_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: 146 Temperature: 1.200000 Total energy: -541.872314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.872314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.007823 (E_RNA) where: Base-Base interactions energy: -384.172 where: short stacking energy: -146.935 Base-Backbone interact. energy: -0.231 local terms energy: -158.604799 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -523.693590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.693590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.617476 (E_RNA) where: Base-Base interactions energy: -377.856 where: short stacking energy: -149.546 Base-Backbone interact. energy: 0.043 local terms energy: -152.804764 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -506.207724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.207724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.057184 (E_RNA) where: Base-Base interactions energy: -379.332 where: short stacking energy: -139.813 Base-Backbone interact. energy: 0.256 local terms energy: -129.980878 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -402.087345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.087345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.695990 (E_RNA) where: Base-Base interactions energy: -292.150 where: short stacking energy: -112.484 Base-Backbone interact. energy: -0.037 local terms energy: -119.509043 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -27.244 Dist. restrs. and SS energy: 9.609 (S_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: 147 Temperature: 0.900000 Total energy: -651.264706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.264706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.739859 (E_RNA) where: Base-Base interactions energy: -459.914 where: short stacking energy: -169.347 Base-Backbone interact. energy: -1.921 local terms energy: -189.905022 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -649.187748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.187748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.504589 (E_RNA) where: Base-Base interactions energy: -464.317 where: short stacking energy: -177.716 Base-Backbone interact. energy: -1.646 local terms energy: -183.541122 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.317 (S_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: 147 Temperature: 1.000000 Total energy: -633.532669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.532669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.175387 (E_RNA) where: Base-Base interactions energy: -452.113 where: short stacking energy: -167.342 Base-Backbone interact. energy: -0.543 local terms energy: -182.518931 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 1.643 (S_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: 147 Temperature: 1.050000 Total energy: -620.366822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.366822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.879889 (E_RNA) where: Base-Base interactions energy: -464.163 where: short stacking energy: -177.317 Base-Backbone interact. energy: -0.547 local terms energy: -156.170038 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 0.513 (S_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: 147 Temperature: 1.100000 Total energy: -562.559350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.559350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.965077 (E_RNA) where: Base-Base interactions energy: -392.487 where: short stacking energy: -159.464 Base-Backbone interact. energy: 2.647 local terms energy: -173.124725 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 0.406 (S_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: 147 Temperature: 1.150000 Total energy: -555.307216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.307216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.350546 (E_RNA) where: Base-Base interactions energy: -391.157 where: short stacking energy: -153.354 Base-Backbone interact. energy: 1.387 local terms energy: -167.580795 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 2.043 (S_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: -544.326620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.326620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.437177 (E_RNA) where: Base-Base interactions energy: -389.501 where: short stacking energy: -159.830 Base-Backbone interact. energy: -1.379 local terms energy: -154.557561 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -536.875808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.875808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.459066 (E_RNA) where: Base-Base interactions energy: -384.408 where: short stacking energy: -144.218 Base-Backbone interact. energy: 0.733 local terms energy: -153.784927 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 0.583 (S_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: 147 Temperature: 1.300000 Total energy: -509.986895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.986895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.112430 (E_RNA) where: Base-Base interactions energy: -356.862 where: short stacking energy: -133.841 Base-Backbone interact. energy: -0.992 local terms energy: -153.258216 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -410.580633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.580633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.019497 (E_RNA) where: Base-Base interactions energy: -306.919 where: short stacking energy: -108.241 Base-Backbone interact. energy: 0.666 local terms energy: -112.767246 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 8.439 (S_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: 148 Temperature: 0.900000 Total energy: -646.419162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.419162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.220892 (E_RNA) where: Base-Base interactions energy: -463.215 where: short stacking energy: -172.821 Base-Backbone interact. energy: -1.311 local terms energy: -182.694811 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -638.921243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.921243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.388062 (E_RNA) where: Base-Base interactions energy: -467.308 where: short stacking energy: -179.282 Base-Backbone interact. energy: 2.085 local terms energy: -174.165387 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 0.467 (S_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: 148 Temperature: 1.000000 Total energy: -628.270367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.270367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.668497 (E_RNA) where: Base-Base interactions energy: -459.787 where: short stacking energy: -168.261 Base-Backbone interact. energy: 0.009 local terms energy: -168.890326 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -598.086835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.086835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.401733 (E_RNA) where: Base-Base interactions energy: -437.912 where: short stacking energy: -163.120 Base-Backbone interact. energy: 0.557 local terms energy: -166.046606 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 5.315 (S_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: 148 Temperature: 1.100000 Total energy: -559.464195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.464195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.880957 (E_RNA) where: Base-Base interactions energy: -402.291 where: short stacking energy: -153.087 Base-Backbone interact. energy: 0.283 local terms energy: -159.873656 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 2.417 (S_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: 148 Temperature: 1.150000 Total energy: -542.580783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.580783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.055439 (E_RNA) where: Base-Base interactions energy: -398.316 where: short stacking energy: -153.027 Base-Backbone interact. energy: -0.561 local terms energy: -144.178161 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -547.762780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.762780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.309570 (E_RNA) where: Base-Base interactions energy: -389.727 where: short stacking energy: -149.788 Base-Backbone interact. energy: -0.560 local terms energy: -158.022847 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -508.561533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.561533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.499457 (E_RNA) where: Base-Base interactions energy: -348.972 where: short stacking energy: -132.369 Base-Backbone interact. energy: -0.823 local terms energy: -160.705162 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 1.938 (S_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: 148 Temperature: 1.300000 Total energy: -525.290193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.290193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.946558 (E_RNA) where: Base-Base interactions energy: -380.548 where: short stacking energy: -145.375 Base-Backbone interact. energy: -0.015 local terms energy: -150.383445 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -433.582131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.582131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.780290 (E_RNA) where: Base-Base interactions energy: -311.625 where: short stacking energy: -115.592 Base-Backbone interact. energy: 1.386 local terms energy: -133.540868 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -20.983 Dist. restrs. and SS energy: 10.198 (S_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: 149 Temperature: 0.900000 Total energy: -647.484818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.484818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.507132 (E_RNA) where: Base-Base interactions energy: -466.801 where: short stacking energy: -169.693 Base-Backbone interact. energy: -0.783 local terms energy: -180.922826 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -635.243515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.243515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.759138 (E_RNA) where: Base-Base interactions energy: -463.689 where: short stacking energy: -177.241 Base-Backbone interact. energy: -0.340 local terms energy: -171.730722 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -634.019071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.019071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.636289 (E_RNA) where: Base-Base interactions energy: -461.256 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.805 local terms energy: -172.575787 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -619.043154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.043154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.281843 (E_RNA) where: Base-Base interactions energy: -445.443 where: short stacking energy: -158.813 Base-Backbone interact. energy: -1.309 local terms energy: -173.528938 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 1.239 (S_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: 149 Temperature: 1.100000 Total energy: -563.654520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.654520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.383888 (E_RNA) where: Base-Base interactions energy: -396.088 where: short stacking energy: -151.090 Base-Backbone interact. energy: -0.577 local terms energy: -170.719674 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 3.729 (S_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: 149 Temperature: 1.150000 Total energy: -547.883763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.883763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.726647 (E_RNA) where: Base-Base interactions energy: -383.834 where: short stacking energy: -143.627 Base-Backbone interact. energy: -0.833 local terms energy: -164.059772 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -530.612341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.612341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.212063 (E_RNA) where: Base-Base interactions energy: -373.149 where: short stacking energy: -142.166 Base-Backbone interact. energy: -1.299 local terms energy: -156.763509 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: 0.600 (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: 149 Temperature: 1.250000 Total energy: -536.110153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.110153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.920471 (E_RNA) where: Base-Base interactions energy: -390.826 where: short stacking energy: -145.081 Base-Backbone interact. energy: -1.158 local terms energy: -144.936534 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -502.204767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.204767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.253869 (E_RNA) where: Base-Base interactions energy: -364.459 where: short stacking energy: -131.061 Base-Backbone interact. energy: 0.374 local terms energy: -141.168278 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -421.813861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.813861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.622885 (E_RNA) where: Base-Base interactions energy: -319.548 where: short stacking energy: -116.885 Base-Backbone interact. energy: 0.784 local terms energy: -115.859392 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -19.820 Dist. restrs. and SS energy: 12.809 (S_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: -645.093141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.093141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.633791 (E_RNA) where: Base-Base interactions energy: -464.323 where: short stacking energy: -164.104 Base-Backbone interact. energy: 1.243 local terms energy: -182.553119 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -637.962827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.962827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.198281 (E_RNA) where: Base-Base interactions energy: -465.983 where: short stacking energy: -170.215 Base-Backbone interact. energy: -2.525 local terms energy: -169.690399 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -614.772829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.772829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.606701 (E_RNA) where: Base-Base interactions energy: -452.791 where: short stacking energy: -172.162 Base-Backbone interact. energy: -0.353 local terms energy: -163.462879 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -623.975078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.975078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.449030 (E_RNA) where: Base-Base interactions energy: -448.869 where: short stacking energy: -167.113 Base-Backbone interact. energy: -0.721 local terms energy: -174.859201 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -573.092564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.092564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.297146 (E_RNA) where: Base-Base interactions energy: -411.413 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.518 local terms energy: -167.365515 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 6.205 (S_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: 150 Temperature: 1.150000 Total energy: -538.571120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.571120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.062871 (E_RNA) where: Base-Base interactions energy: -380.393 where: short stacking energy: -150.388 Base-Backbone interact. energy: 0.503 local terms energy: -161.173113 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -532.237655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.237655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.351263 (E_RNA) where: Base-Base interactions energy: -375.444 where: short stacking energy: -155.309 Base-Backbone interact. energy: -2.211 local terms energy: -156.696410 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -542.578354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.578354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.181279 (E_RNA) where: Base-Base interactions energy: -375.475 where: short stacking energy: -131.287 Base-Backbone interact. energy: -0.677 local terms energy: -168.028717 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -508.540298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.540298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.401604 (E_RNA) where: Base-Base interactions energy: -346.591 where: short stacking energy: -124.361 Base-Backbone interact. energy: -0.565 local terms energy: -163.245252 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -391.351712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.351712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.317141 (E_RNA) where: Base-Base interactions energy: -314.939 where: short stacking energy: -116.133 Base-Backbone interact. energy: 0.061 local terms energy: -86.439696 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -9.372 Dist. restrs. and SS energy: 9.965 (S_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: -647.904788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.904788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.618026 (E_RNA) where: Base-Base interactions energy: -455.332 where: short stacking energy: -170.478 Base-Backbone interact. energy: -0.595 local terms energy: -192.691074 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -632.098467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.098467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.786867 (E_RNA) where: Base-Base interactions energy: -456.034 where: short stacking energy: -172.416 Base-Backbone interact. energy: -3.123 local terms energy: -173.629571 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -616.421252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.421252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.015721 (E_RNA) where: Base-Base interactions energy: -435.310 where: short stacking energy: -163.227 Base-Backbone interact. energy: 0.630 local terms energy: -182.335458 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -583.213336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.213336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.953735 (E_RNA) where: Base-Base interactions energy: -411.535 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.987 local terms energy: -176.432170 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 5.740 (S_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: 151 Temperature: 1.100000 Total energy: -602.555453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.555453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.633894 (E_RNA) where: Base-Base interactions energy: -433.941 where: short stacking energy: -166.202 Base-Backbone interact. energy: 1.311 local terms energy: -171.004250 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 1.078 (S_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: 151 Temperature: 1.150000 Total energy: -567.660140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.660140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.862247 (E_RNA) where: Base-Base interactions energy: -401.182 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.777 local terms energy: -166.903254 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -533.541756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.541756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.652831 (E_RNA) where: Base-Base interactions energy: -379.477 where: short stacking energy: -155.750 Base-Backbone interact. energy: -0.765 local terms energy: -156.411080 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -521.582994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.582994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.021270 (E_RNA) where: Base-Base interactions energy: -376.836 where: short stacking energy: -141.465 Base-Backbone interact. energy: -0.308 local terms energy: -147.876445 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -502.860859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.860859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.735207 (E_RNA) where: Base-Base interactions energy: -340.810 where: short stacking energy: -132.281 Base-Backbone interact. energy: -0.992 local terms energy: -164.932355 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -406.294196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.294196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.857378 (E_RNA) where: Base-Base interactions energy: -299.751 where: short stacking energy: -113.989 Base-Backbone interact. energy: 0.799 local terms energy: -113.905706 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -13.507 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -650.544133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.544133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.624444 (E_RNA) where: Base-Base interactions energy: -462.525 where: short stacking energy: -180.499 Base-Backbone interact. energy: -0.617 local terms energy: -188.482193 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 1.080 (S_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: 152 Temperature: 0.950000 Total energy: -629.156278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.156278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.472241 (E_RNA) where: Base-Base interactions energy: -453.628 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.386 local terms energy: -176.458090 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -613.612940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.612940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.188816 (E_RNA) where: Base-Base interactions energy: -434.575 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.942 local terms energy: -181.671912 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -574.012926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.012926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.057300 (E_RNA) where: Base-Base interactions energy: -415.704 where: short stacking energy: -165.707 Base-Backbone interact. energy: 0.730 local terms energy: -161.082872 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 2.044 (S_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: 152 Temperature: 1.100000 Total energy: -567.063105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.063105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.249861 (E_RNA) where: Base-Base interactions energy: -395.170 where: short stacking energy: -140.531 Base-Backbone interact. energy: -2.099 local terms energy: -170.981287 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -585.432493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.432493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.465716 (E_RNA) where: Base-Base interactions energy: -423.051 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.433 local terms energy: -162.981687 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 1.033 (S_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: 152 Temperature: 1.200000 Total energy: -527.584543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.584543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.851541 (E_RNA) where: Base-Base interactions energy: -366.169 where: short stacking energy: -142.403 Base-Backbone interact. energy: -0.265 local terms energy: -169.417659 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 8.267 (S_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: 152 Temperature: 1.250000 Total energy: -524.199334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.199334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.167578 (E_RNA) where: Base-Base interactions energy: -363.787 where: short stacking energy: -147.752 Base-Backbone interact. energy: 0.196 local terms energy: -163.577083 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -499.882234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.882234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.873192 (E_RNA) where: Base-Base interactions energy: -363.438 where: short stacking energy: -141.154 Base-Backbone interact. energy: 2.566 local terms energy: -144.000703 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -33.427 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -421.293601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.293601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.954926 (E_RNA) where: Base-Base interactions energy: -311.316 where: short stacking energy: -113.048 Base-Backbone interact. energy: -0.437 local terms energy: -121.201566 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 11.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -653.472604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.472604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.373851 (E_RNA) where: Base-Base interactions energy: -469.657 where: short stacking energy: -175.251 Base-Backbone interact. energy: -1.036 local terms energy: -183.680624 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -620.317716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.317716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.901064 (E_RNA) where: Base-Base interactions energy: -446.972 where: short stacking energy: -170.764 Base-Backbone interact. energy: -1.634 local terms energy: -174.294617 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 2.583 (S_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: 153 Temperature: 1.000000 Total energy: -621.374422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.374422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.822871 (E_RNA) where: Base-Base interactions energy: -448.180 where: short stacking energy: -165.492 Base-Backbone interact. energy: -2.423 local terms energy: -171.219605 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 0.448 (S_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: 153 Temperature: 1.050000 Total energy: -608.009107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.009107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.703004 (E_RNA) where: Base-Base interactions energy: -424.946 where: short stacking energy: -162.564 Base-Backbone interact. energy: -1.976 local terms energy: -181.780625 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 0.694 (S_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: 153 Temperature: 1.100000 Total energy: -550.927725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.927725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.694059 (E_RNA) where: Base-Base interactions energy: -393.384 where: short stacking energy: -147.261 Base-Backbone interact. energy: -0.722 local terms energy: -157.587258 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -554.266969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.266969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.943402 (E_RNA) where: Base-Base interactions energy: -396.643 where: short stacking energy: -148.516 Base-Backbone interact. energy: 0.924 local terms energy: -159.225051 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 0.676 (S_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: 153 Temperature: 1.200000 Total energy: -524.986874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.986874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.679091 (E_RNA) where: Base-Base interactions energy: -371.072 where: short stacking energy: -149.080 Base-Backbone interact. energy: 0.008 local terms energy: -158.615412 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 4.692 (S_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: 153 Temperature: 1.250000 Total energy: -521.474337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.474337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.165642 (E_RNA) where: Base-Base interactions energy: -380.894 where: short stacking energy: -143.873 Base-Backbone interact. energy: -0.550 local terms energy: -142.721716 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -528.284045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.284045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.824117 (E_RNA) where: Base-Base interactions energy: -378.613 where: short stacking energy: -132.727 Base-Backbone interact. energy: 0.969 local terms energy: -151.180272 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -422.687103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.687103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.609427 (E_RNA) where: Base-Base interactions energy: -306.756 where: short stacking energy: -111.906 Base-Backbone interact. energy: -1.746 local terms energy: -120.107016 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -13.399 Dist. restrs. and SS energy: 5.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -651.809329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.809329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.650339 (E_RNA) where: Base-Base interactions energy: -460.982 where: short stacking energy: -172.672 Base-Backbone interact. energy: -1.207 local terms energy: -190.461889 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -634.876923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.876923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.413445 (E_RNA) where: Base-Base interactions energy: -469.684 where: short stacking energy: -176.213 Base-Backbone interact. energy: -1.619 local terms energy: -165.110625 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 1.537 (S_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: 154 Temperature: 1.000000 Total energy: -627.490966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.490966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.002736 (E_RNA) where: Base-Base interactions energy: -453.837 where: short stacking energy: -178.449 Base-Backbone interact. energy: -0.765 local terms energy: -176.400908 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: 3.512 (S_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: 154 Temperature: 1.050000 Total energy: -580.658099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.658099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.040267 (E_RNA) where: Base-Base interactions energy: -417.487 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.094 local terms energy: -163.458721 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 0.382 (S_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: 154 Temperature: 1.100000 Total energy: -590.432082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.432082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.118658 (E_RNA) where: Base-Base interactions energy: -433.239 where: short stacking energy: -159.720 Base-Backbone interact. energy: -1.186 local terms energy: -156.693209 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.687 (S_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: 154 Temperature: 1.150000 Total energy: -559.823423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.823423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.233199 (E_RNA) where: Base-Base interactions energy: -400.421 where: short stacking energy: -151.750 Base-Backbone interact. energy: -1.451 local terms energy: -158.361021 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -528.594403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.594403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.224894 (E_RNA) where: Base-Base interactions energy: -379.111 where: short stacking energy: -155.318 Base-Backbone interact. energy: -1.366 local terms energy: -149.748403 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -506.211752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.211752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.639714 (E_RNA) where: Base-Base interactions energy: -351.511 where: short stacking energy: -137.513 Base-Backbone interact. energy: 0.166 local terms energy: -157.294244 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -497.161188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.161188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.045626 (E_RNA) where: Base-Base interactions energy: -352.431 where: short stacking energy: -140.000 Base-Backbone interact. energy: 1.139 local terms energy: -149.753722 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -421.101161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.101161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.999406 (E_RNA) where: Base-Base interactions energy: -313.440 where: short stacking energy: -132.255 Base-Backbone interact. energy: -0.023 local terms energy: -122.536501 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 14.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -665.775224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.775224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.503305 (E_RNA) where: Base-Base interactions energy: -482.240 where: short stacking energy: -178.877 Base-Backbone interact. energy: -0.856 local terms energy: -183.407303 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.728 (S_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: -638.454168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.454168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.149912 (E_RNA) where: Base-Base interactions energy: -453.414 where: short stacking energy: -177.496 Base-Backbone interact. energy: -1.636 local terms energy: -185.099991 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -597.098345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.098345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.064421 (E_RNA) where: Base-Base interactions energy: -426.240 where: short stacking energy: -154.371 Base-Backbone interact. energy: -0.273 local terms energy: -176.551471 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -615.340478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.340478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.994935 (E_RNA) where: Base-Base interactions energy: -455.168 where: short stacking energy: -179.164 Base-Backbone interact. energy: -1.060 local terms energy: -159.766975 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: 0.654 (S_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: 155 Temperature: 1.100000 Total energy: -568.971525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.971525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.687487 (E_RNA) where: Base-Base interactions energy: -408.324 where: short stacking energy: -160.286 Base-Backbone interact. energy: -1.112 local terms energy: -164.251349 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -547.347254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.347254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.712468 (E_RNA) where: Base-Base interactions energy: -404.414 where: short stacking energy: -161.567 Base-Backbone interact. energy: -2.364 local terms energy: -141.934663 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 1.365 (S_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: 155 Temperature: 1.200000 Total energy: -535.025842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.025842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.484007 (E_RNA) where: Base-Base interactions energy: -377.484 where: short stacking energy: -151.232 Base-Backbone interact. energy: -0.316 local terms energy: -161.683978 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -528.121522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.121522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.334244 (E_RNA) where: Base-Base interactions energy: -370.644 where: short stacking energy: -145.755 Base-Backbone interact. energy: -0.603 local terms energy: -160.087717 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -503.160072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.160072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.219836 (E_RNA) where: Base-Base interactions energy: -367.288 where: short stacking energy: -139.159 Base-Backbone interact. energy: -1.348 local terms energy: -136.583562 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -424.461922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.461922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.610682 (E_RNA) where: Base-Base interactions energy: -301.785 where: short stacking energy: -111.587 Base-Backbone interact. energy: -0.974 local terms energy: -128.851556 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -29.965 Dist. restrs. and SS energy: 7.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -650.758706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.758706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.479599 (E_RNA) where: Base-Base interactions energy: -464.715 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.350 local terms energy: -186.415192 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 0.721 (S_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: -624.532985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.532985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.721472 (E_RNA) where: Base-Base interactions energy: -459.962 where: short stacking energy: -176.978 Base-Backbone interact. energy: -2.472 local terms energy: -163.286770 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 1.188 (S_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: 156 Temperature: 1.000000 Total energy: -619.663072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.663072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.998880 (E_RNA) where: Base-Base interactions energy: -454.320 where: short stacking energy: -167.488 Base-Backbone interact. energy: 1.294 local terms energy: -166.972364 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -611.210659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.210659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.192804 (E_RNA) where: Base-Base interactions energy: -444.334 where: short stacking energy: -172.271 Base-Backbone interact. energy: -2.516 local terms energy: -165.342994 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 0.982 (S_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: 156 Temperature: 1.100000 Total energy: -553.944579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.944579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.516169 (E_RNA) where: Base-Base interactions energy: -390.305 where: short stacking energy: -153.155 Base-Backbone interact. energy: -1.200 local terms energy: -163.011771 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -531.892990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.892990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.715303 (E_RNA) where: Base-Base interactions energy: -384.322 where: short stacking energy: -151.531 Base-Backbone interact. energy: -1.006 local terms energy: -147.387517 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 0.822 (S_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: 156 Temperature: 1.200000 Total energy: -551.312803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.312803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.750051 (E_RNA) where: Base-Base interactions energy: -397.118 where: short stacking energy: -149.156 Base-Backbone interact. energy: 2.078 local terms energy: -158.709995 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -520.304674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.304674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.394213 (E_RNA) where: Base-Base interactions energy: -365.968 where: short stacking energy: -136.172 Base-Backbone interact. energy: 0.149 local terms energy: -155.575141 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -481.316768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.316768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.155752 (E_RNA) where: Base-Base interactions energy: -347.947 where: short stacking energy: -138.037 Base-Backbone interact. energy: 6.568 local terms energy: -143.776931 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -425.017238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.017238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.445152 (E_RNA) where: Base-Base interactions energy: -315.069 where: short stacking energy: -124.315 Base-Backbone interact. energy: 0.174 local terms energy: -121.550000 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 11.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -656.692298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.692298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.814512 (E_RNA) where: Base-Base interactions energy: -475.489 where: short stacking energy: -182.845 Base-Backbone interact. energy: -0.382 local terms energy: -180.944268 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -42.515 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -624.376596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.376596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.236807 (E_RNA) where: Base-Base interactions energy: -456.159 where: short stacking energy: -174.158 Base-Backbone interact. energy: -1.507 local terms energy: -167.570913 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.860 (S_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: -627.701536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.701536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.869434 (E_RNA) where: Base-Base interactions energy: -460.933 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.925 local terms energy: -166.011319 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -605.171515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.171515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.693091 (E_RNA) where: Base-Base interactions energy: -436.593 where: short stacking energy: -167.607 Base-Backbone interact. energy: 0.131 local terms energy: -170.231177 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 1.522 (S_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: 157 Temperature: 1.100000 Total energy: -552.783951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.783951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.162883 (E_RNA) where: Base-Base interactions energy: -389.463 where: short stacking energy: -151.152 Base-Backbone interact. energy: 1.058 local terms energy: -164.758660 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.379 (S_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: 157 Temperature: 1.150000 Total energy: -575.094771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.094771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.310849 (E_RNA) where: Base-Base interactions energy: -405.864 where: short stacking energy: -157.378 Base-Backbone interact. energy: 4.691 local terms energy: -176.137821 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -523.391242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.391242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.312720 (E_RNA) where: Base-Base interactions energy: -376.686 where: short stacking energy: -144.209 Base-Backbone interact. energy: 1.746 local terms energy: -150.373260 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -505.470683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.470683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.703357 (E_RNA) where: Base-Base interactions energy: -361.951 where: short stacking energy: -149.146 Base-Backbone interact. energy: -1.120 local terms energy: -146.633032 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -508.251143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.251143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.555310 (E_RNA) where: Base-Base interactions energy: -361.053 where: short stacking energy: -140.008 Base-Backbone interact. energy: -0.343 local terms energy: -149.159430 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -442.310039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.310039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.834534 (E_RNA) where: Base-Base interactions energy: -312.000 where: short stacking energy: -122.497 Base-Backbone interact. energy: -0.789 local terms energy: -132.045784 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -33.333 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. 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: -654.633004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.633004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.576913 (E_RNA) where: Base-Base interactions energy: -476.888 where: short stacking energy: -175.046 Base-Backbone interact. energy: 0.917 local terms energy: -179.606139 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -636.045911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.045911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.512672 (E_RNA) where: Base-Base interactions energy: -456.622 where: short stacking energy: -170.027 Base-Backbone interact. energy: -0.596 local terms energy: -179.294743 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -615.273104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.273104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.212727 (E_RNA) where: Base-Base interactions energy: -442.671 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.255 local terms energy: -173.286723 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -600.868233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.868233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.408040 (E_RNA) where: Base-Base interactions energy: -439.789 where: short stacking energy: -164.353 Base-Backbone interact. energy: -1.462 local terms energy: -160.156458 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 0.540 (S_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: 158 Temperature: 1.100000 Total energy: -551.158587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.158587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.801871 (E_RNA) where: Base-Base interactions energy: -391.786 where: short stacking energy: -154.338 Base-Backbone interact. energy: -1.309 local terms energy: -158.706859 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 0.643 (S_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: 158 Temperature: 1.150000 Total energy: -568.910414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.910414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.269107 (E_RNA) where: Base-Base interactions energy: -424.179 where: short stacking energy: -152.077 Base-Backbone interact. energy: 0.207 local terms energy: -146.297301 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 1.359 (S_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: 158 Temperature: 1.200000 Total energy: -538.539412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.539412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.890751 (E_RNA) where: Base-Base interactions energy: -390.583 where: short stacking energy: -143.152 Base-Backbone interact. energy: 0.878 local terms energy: -151.186328 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 2.351 (S_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: 158 Temperature: 1.250000 Total energy: -525.443654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.443654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.958380 (E_RNA) where: Base-Base interactions energy: -385.611 where: short stacking energy: -143.389 Base-Backbone interact. energy: -1.073 local terms energy: -140.273885 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -30.053 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -501.831225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.831225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.435776 (E_RNA) where: Base-Base interactions energy: -363.628 where: short stacking energy: -138.851 Base-Backbone interact. energy: 0.781 local terms energy: -145.588032 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 6.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -443.404530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.404530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.320312 (E_RNA) where: Base-Base interactions energy: -296.809 where: short stacking energy: -114.370 Base-Backbone interact. energy: -0.089 local terms energy: -155.422368 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 8.916 (S_DIST_RNA) chem. 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: -648.416181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.416181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.277716 (E_RNA) where: Base-Base interactions energy: -461.187 where: short stacking energy: -170.218 Base-Backbone interact. energy: -0.756 local terms energy: -187.334281 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.862 (S_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: 159 Temperature: 0.950000 Total energy: -618.170530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.170530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.332560 (E_RNA) where: Base-Base interactions energy: -435.392 where: short stacking energy: -160.915 Base-Backbone interact. energy: -0.886 local terms energy: -183.054648 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 1.162 (S_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: 159 Temperature: 1.000000 Total energy: -613.652698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.652698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.011488 (E_RNA) where: Base-Base interactions energy: -433.037 where: short stacking energy: -162.566 Base-Backbone interact. energy: -1.633 local terms energy: -179.341075 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -611.136084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.136084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.357864 (E_RNA) where: Base-Base interactions energy: -445.667 where: short stacking energy: -166.052 Base-Backbone interact. energy: -1.794 local terms energy: -166.896823 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 3.222 (S_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: 159 Temperature: 1.100000 Total energy: -563.537898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.537898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.146419 (E_RNA) where: Base-Base interactions energy: -399.414 where: short stacking energy: -161.156 Base-Backbone interact. energy: -1.532 local terms energy: -163.200450 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.609 (S_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: 159 Temperature: 1.150000 Total energy: -554.243912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.243912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.496085 (E_RNA) where: Base-Base interactions energy: -389.185 where: short stacking energy: -157.918 Base-Backbone interact. energy: -0.283 local terms energy: -170.027983 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -566.020962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.020962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.676039 (E_RNA) where: Base-Base interactions energy: -409.484 where: short stacking energy: -153.734 Base-Backbone interact. energy: 0.007 local terms energy: -161.199838 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -521.633568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.633568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.640996 (E_RNA) where: Base-Base interactions energy: -379.382 where: short stacking energy: -159.825 Base-Backbone interact. energy: 0.845 local terms energy: -144.103988 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -494.672620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.672620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.859229 (E_RNA) where: Base-Base interactions energy: -342.747 where: short stacking energy: -144.592 Base-Backbone interact. energy: -0.014 local terms energy: -155.098090 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -457.809315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.809315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.244557 (E_RNA) where: Base-Base interactions energy: -325.432 where: short stacking energy: -126.438 Base-Backbone interact. energy: 3.306 local terms energy: -139.118771 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 3.435 (S_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: 160 Temperature: 0.900000 Total energy: -640.770424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.770424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.330696 (E_RNA) where: Base-Base interactions energy: -471.712 where: short stacking energy: -177.116 Base-Backbone interact. energy: -0.515 local terms energy: -169.104519 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -631.937474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.937474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.094165 (E_RNA) where: Base-Base interactions energy: -451.720 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.547 local terms energy: -180.826893 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 1.157 (S_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: 160 Temperature: 1.000000 Total energy: -633.679143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.679143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.137046 (E_RNA) where: Base-Base interactions energy: -460.596 where: short stacking energy: -170.051 Base-Backbone interact. energy: -0.428 local terms energy: -173.113267 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -589.970921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.970921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.866041 (E_RNA) where: Base-Base interactions energy: -427.906 where: short stacking energy: -155.239 Base-Backbone interact. energy: 0.170 local terms energy: -164.130039 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 1.895 (S_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: 160 Temperature: 1.100000 Total energy: -566.364379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.364379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.334814 (E_RNA) where: Base-Base interactions energy: -397.537 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.595 local terms energy: -169.203000 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 0.970 (S_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: 160 Temperature: 1.150000 Total energy: -549.122741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.122741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.541835 (E_RNA) where: Base-Base interactions energy: -396.526 where: short stacking energy: -154.124 Base-Backbone interact. energy: 0.970 local terms energy: -154.985361 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 1.419 (S_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: 160 Temperature: 1.200000 Total energy: -576.919220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.919220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.901472 (E_RNA) where: Base-Base interactions energy: -420.889 where: short stacking energy: -162.499 Base-Backbone interact. energy: -1.679 local terms energy: -155.333372 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -515.586027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.586027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.603319 (E_RNA) where: Base-Base interactions energy: -367.081 where: short stacking energy: -145.135 Base-Backbone interact. energy: -0.819 local terms energy: -148.703637 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 1.017 (S_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: 160 Temperature: 1.300000 Total energy: -490.779165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.779165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.771058 (E_RNA) where: Base-Base interactions energy: -363.812 where: short stacking energy: -139.232 Base-Backbone interact. energy: -0.190 local terms energy: -127.769423 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -505.011871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.011871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.213794 (E_RNA) where: Base-Base interactions energy: -368.227 where: short stacking energy: -148.148 Base-Backbone interact. energy: -0.377 local terms energy: -140.610004 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 4.202 (S_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: 161 Temperature: 0.900000 Total energy: -647.057124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.057124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.471506 (E_RNA) where: Base-Base interactions energy: -472.008 where: short stacking energy: -174.699 Base-Backbone interact. energy: -1.193 local terms energy: -174.270331 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -641.925812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.925812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.273420 (E_RNA) where: Base-Base interactions energy: -471.216 where: short stacking energy: -164.686 Base-Backbone interact. energy: -1.284 local terms energy: -169.773933 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 0.348 (S_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: 161 Temperature: 1.000000 Total energy: -631.627903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.627903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.783320 (E_RNA) where: Base-Base interactions energy: -450.671 where: short stacking energy: -166.179 Base-Backbone interact. energy: -1.745 local terms energy: -180.367332 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -603.975070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.975070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.054092 (E_RNA) where: Base-Base interactions energy: -437.506 where: short stacking energy: -153.962 Base-Backbone interact. energy: 1.546 local terms energy: -169.093963 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 1.079 (S_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: -570.271523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.271523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.484517 (E_RNA) where: Base-Base interactions energy: -404.765 where: short stacking energy: -166.119 Base-Backbone interact. energy: 0.447 local terms energy: -167.166542 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: 1.213 (S_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: 161 Temperature: 1.150000 Total energy: -528.678592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.678592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.256002 (E_RNA) where: Base-Base interactions energy: -387.257 where: short stacking energy: -150.697 Base-Backbone interact. energy: -0.214 local terms energy: -142.784356 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 1.577 (S_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: 161 Temperature: 1.200000 Total energy: -539.361056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.361056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.932809 (E_RNA) where: Base-Base interactions energy: -398.990 where: short stacking energy: -152.998 Base-Backbone interact. energy: -1.061 local terms energy: -144.882220 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 5.572 (S_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: 161 Temperature: 1.250000 Total energy: -517.048684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.048684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.164467 (E_RNA) where: Base-Base interactions energy: -376.819 where: short stacking energy: -147.425 Base-Backbone interact. energy: 1.028 local terms energy: -142.372816 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -481.895396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.895396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.802035 (E_RNA) where: Base-Base interactions energy: -341.088 where: short stacking energy: -128.034 Base-Backbone interact. energy: -0.385 local terms energy: -146.328852 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -31.888 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -486.963906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.963906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.175656 (E_RNA) where: Base-Base interactions energy: -344.799 where: short stacking energy: -134.241 Base-Backbone interact. energy: -0.652 local terms energy: -144.724606 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -31.243 Dist. restrs. and SS energy: 3.212 (S_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: -636.155390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.155390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.315387 (E_RNA) where: Base-Base interactions energy: -456.817 where: short stacking energy: -173.452 Base-Backbone interact. energy: -0.332 local terms energy: -183.166750 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -632.684291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.684291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.779901 (E_RNA) where: Base-Base interactions energy: -449.389 where: short stacking energy: -172.194 Base-Backbone interact. energy: -0.216 local terms energy: -184.175305 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 1.096 (S_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: 162 Temperature: 1.000000 Total energy: -616.263216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.263216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.930327 (E_RNA) where: Base-Base interactions energy: -435.043 where: short stacking energy: -157.599 Base-Backbone interact. energy: -0.913 local terms energy: -180.974283 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.667 (S_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: 162 Temperature: 1.050000 Total energy: -627.085785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.085785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.949455 (E_RNA) where: Base-Base interactions energy: -465.446 where: short stacking energy: -171.571 Base-Backbone interact. energy: 4.346 local terms energy: -166.848785 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.864 (S_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: -578.300950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.300950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.332072 (E_RNA) where: Base-Base interactions energy: -413.004 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.926 local terms energy: -168.401705 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 4.031 (S_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: 162 Temperature: 1.150000 Total energy: -550.829801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.829801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.824946 (E_RNA) where: Base-Base interactions energy: -372.315 where: short stacking energy: -144.314 Base-Backbone interact. energy: 0.958 local terms energy: -182.467908 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 2.995 (S_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: 162 Temperature: 1.200000 Total energy: -534.419164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.419164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.212425 (E_RNA) where: Base-Base interactions energy: -377.950 where: short stacking energy: -145.514 Base-Backbone interact. energy: -1.205 local terms energy: -157.057242 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 1.793 (S_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: 162 Temperature: 1.250000 Total energy: -495.727186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.727186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.749664 (E_RNA) where: Base-Base interactions energy: -364.672 where: short stacking energy: -143.752 Base-Backbone interact. energy: -0.830 local terms energy: -133.246897 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 3.022 (S_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: 162 Temperature: 1.300000 Total energy: -466.622116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.622116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.514057 (E_RNA) where: Base-Base interactions energy: -342.639 where: short stacking energy: -130.596 Base-Backbone interact. energy: -0.801 local terms energy: -131.073762 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 7.892 (S_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: 162 Temperature: 1.350000 Total energy: -480.978070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.978070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.578968 (E_RNA) where: Base-Base interactions energy: -349.946 where: short stacking energy: -125.516 Base-Backbone interact. energy: -0.776 local terms energy: -134.857033 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 4.601 (S_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: -650.200656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.200656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.592109 (E_RNA) where: Base-Base interactions energy: -467.031 where: short stacking energy: -177.528 Base-Backbone interact. energy: 0.036 local terms energy: -183.597710 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -622.778316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.778316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.276026 (E_RNA) where: Base-Base interactions energy: -453.454 where: short stacking energy: -158.912 Base-Backbone interact. energy: -0.936 local terms energy: -168.885730 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 0.498 (S_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: 163 Temperature: 1.000000 Total energy: -617.409503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.409503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.633311 (E_RNA) where: Base-Base interactions energy: -441.698 where: short stacking energy: -168.568 Base-Backbone interact. energy: -1.175 local terms energy: -175.760513 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 1.224 (S_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: 163 Temperature: 1.050000 Total energy: -610.292106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.292106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.760517 (E_RNA) where: Base-Base interactions energy: -440.645 where: short stacking energy: -159.540 Base-Backbone interact. energy: 0.600 local terms energy: -170.715417 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 0.468 (S_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: 163 Temperature: 1.100000 Total energy: -566.733851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.733851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.773296 (E_RNA) where: Base-Base interactions energy: -414.300 where: short stacking energy: -162.866 Base-Backbone interact. energy: -1.692 local terms energy: -154.780531 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 4.039 (S_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: 163 Temperature: 1.150000 Total energy: -540.891830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.891830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.033153 (E_RNA) where: Base-Base interactions energy: -391.252 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.953 local terms energy: -155.828553 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 7.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -517.095096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.095096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.099028 (E_RNA) where: Base-Base interactions energy: -380.419 where: short stacking energy: -150.847 Base-Backbone interact. energy: -0.393 local terms energy: -137.287014 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 1.004 (S_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: 163 Temperature: 1.250000 Total energy: -473.481089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.481089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.589878 (E_RNA) where: Base-Base interactions energy: -346.378 where: short stacking energy: -140.147 Base-Backbone interact. energy: 0.526 local terms energy: -130.738726 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: 3.109 (S_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: 163 Temperature: 1.300000 Total energy: -467.678793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.678793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.671707 (E_RNA) where: Base-Base interactions energy: -352.944 where: short stacking energy: -137.565 Base-Backbone interact. energy: -0.762 local terms energy: -119.965278 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -28.577 Dist. restrs. and SS energy: 5.993 (S_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: 163 Temperature: 1.350000 Total energy: -504.806760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.806760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.058676 (E_RNA) where: Base-Base interactions energy: -368.908 where: short stacking energy: -143.481 Base-Backbone interact. energy: 1.465 local terms energy: -138.615944 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -643.688746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.688746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.099800 (E_RNA) where: Base-Base interactions energy: -467.372 where: short stacking energy: -177.800 Base-Backbone interact. energy: -1.856 local terms energy: -174.872054 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.411 (S_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: -630.407843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.407843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.781298 (E_RNA) where: Base-Base interactions energy: -443.362 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.877 local terms energy: -186.542217 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 0.373 (S_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: 164 Temperature: 1.000000 Total energy: -620.892768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.892768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.188757 (E_RNA) where: Base-Base interactions energy: -444.302 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.703 local terms energy: -177.183876 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 1.296 (S_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: -596.951034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.951034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.287761 (E_RNA) where: Base-Base interactions energy: -435.950 where: short stacking energy: -170.317 Base-Backbone interact. energy: -2.175 local terms energy: -160.163317 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 1.337 (S_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: 164 Temperature: 1.100000 Total energy: -572.261432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.261432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.164892 (E_RNA) where: Base-Base interactions energy: -396.407 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.355 local terms energy: -176.403409 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 0.903 (S_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: 164 Temperature: 1.150000 Total energy: -574.035712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.035712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.539046 (E_RNA) where: Base-Base interactions energy: -418.047 where: short stacking energy: -149.786 Base-Backbone interact. energy: -1.152 local terms energy: -160.339567 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 5.503 (S_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: 164 Temperature: 1.200000 Total energy: -525.468621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.468621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.548215 (E_RNA) where: Base-Base interactions energy: -374.713 where: short stacking energy: -139.801 Base-Backbone interact. energy: -0.390 local terms energy: -152.445325 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 2.080 (S_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: 164 Temperature: 1.250000 Total energy: -482.866191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.866191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.491523 (E_RNA) where: Base-Base interactions energy: -341.064 where: short stacking energy: -133.675 Base-Backbone interact. energy: 0.630 local terms energy: -154.057522 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 11.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -528.051224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.051224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.889602 (E_RNA) where: Base-Base interactions energy: -378.493 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.772 local terms energy: -149.624596 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -473.614319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.614319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.087914 (E_RNA) where: Base-Base interactions energy: -345.064 where: short stacking energy: -129.300 Base-Backbone interact. energy: -0.117 local terms energy: -130.906906 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -27.193 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -649.092947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.092947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.858050 (E_RNA) where: Base-Base interactions energy: -470.834 where: short stacking energy: -179.771 Base-Backbone interact. energy: -1.485 local terms energy: -177.538464 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -631.780164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.780164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.037702 (E_RNA) where: Base-Base interactions energy: -444.225 where: short stacking energy: -176.978 Base-Backbone interact. energy: -0.694 local terms energy: -188.118620 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 1.258 (S_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: 165 Temperature: 1.000000 Total energy: -622.677957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.677957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.449250 (E_RNA) where: Base-Base interactions energy: -441.336 where: short stacking energy: -167.841 Base-Backbone interact. energy: -1.269 local terms energy: -180.843321 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.771 (S_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: -614.811852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.811852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.591971 (E_RNA) where: Base-Base interactions energy: -444.115 where: short stacking energy: -171.472 Base-Backbone interact. energy: -3.287 local terms energy: -168.189829 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -44.279 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -572.385002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.385002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.177451 (E_RNA) where: Base-Base interactions energy: -409.499 where: short stacking energy: -164.918 Base-Backbone interact. energy: 0.833 local terms energy: -164.511365 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 0.792 (S_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: 165 Temperature: 1.150000 Total energy: -557.165439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.165439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.934589 (E_RNA) where: Base-Base interactions energy: -396.940 where: short stacking energy: -155.081 Base-Backbone interact. energy: -0.870 local terms energy: -160.124709 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 0.769 (S_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: 165 Temperature: 1.200000 Total energy: -531.410634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.410634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.772081 (E_RNA) where: Base-Base interactions energy: -389.575 where: short stacking energy: -154.996 Base-Backbone interact. energy: 1.035 local terms energy: -146.231505 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -528.461914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.461914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.188574 (E_RNA) where: Base-Base interactions energy: -378.842 where: short stacking energy: -147.273 Base-Backbone interact. energy: -1.203 local terms energy: -149.143246 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 0.727 (S_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: 165 Temperature: 1.300000 Total energy: -495.150528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.150528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.739513 (E_RNA) where: Base-Base interactions energy: -337.582 where: short stacking energy: -127.315 Base-Backbone interact. energy: 0.202 local terms energy: -163.359463 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -455.725062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.725062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.519156 (E_RNA) where: Base-Base interactions energy: -336.869 where: short stacking energy: -112.268 Base-Backbone interact. energy: -1.376 local terms energy: -120.274292 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -20.707 Dist. restrs. and SS energy: 2.794 (S_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: 166 Temperature: 0.900000 Total energy: -646.683713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.683713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.219941 (E_RNA) where: Base-Base interactions energy: -467.052 where: short stacking energy: -176.590 Base-Backbone interact. energy: 0.770 local terms energy: -180.937778 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -630.892142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.892142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.689727 (E_RNA) where: Base-Base interactions energy: -457.559 where: short stacking energy: -167.144 Base-Backbone interact. energy: -4.436 local terms energy: -171.694772 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 2.798 (S_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: 166 Temperature: 1.000000 Total energy: -589.719506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.719506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.215359 (E_RNA) where: Base-Base interactions energy: -419.106 where: short stacking energy: -147.409 Base-Backbone interact. energy: 4.138 local terms energy: -175.246747 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -604.813776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.813776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.825674 (E_RNA) where: Base-Base interactions energy: -422.991 where: short stacking energy: -153.799 Base-Backbone interact. energy: -3.533 local terms energy: -179.301988 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 1.012 (S_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: 166 Temperature: 1.100000 Total energy: -570.080581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.080581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.770832 (E_RNA) where: Base-Base interactions energy: -401.379 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.118 local terms energy: -169.274060 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 0.690 (S_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: 166 Temperature: 1.150000 Total energy: -551.102420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.102420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.669950 (E_RNA) where: Base-Base interactions energy: -388.939 where: short stacking energy: -149.940 Base-Backbone interact. energy: -1.399 local terms energy: -161.332228 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -544.064368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.064368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.105976 (E_RNA) where: Base-Base interactions energy: -376.227 where: short stacking energy: -144.028 Base-Backbone interact. energy: -0.715 local terms energy: -169.163992 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -528.368701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.368701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.478420 (E_RNA) where: Base-Base interactions energy: -375.849 where: short stacking energy: -143.584 Base-Backbone interact. energy: -1.773 local terms energy: -152.855716 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -33.130 Dist. restrs. and SS energy: 2.110 (S_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: 166 Temperature: 1.300000 Total energy: -479.730942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.730942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.605952 (E_RNA) where: Base-Base interactions energy: -340.008 where: short stacking energy: -123.583 Base-Backbone interact. energy: -0.502 local terms energy: -141.095803 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -27.195 Dist. restrs. and SS energy: 1.875 (S_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: -465.229891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.229891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.924107 (E_RNA) where: Base-Base interactions energy: -336.376 where: short stacking energy: -125.661 Base-Backbone interact. energy: 1.308 local terms energy: -131.856836 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 1.694 (S_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: 167 Temperature: 0.900000 Total energy: -661.249865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.249865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.296408 (E_RNA) where: Base-Base interactions energy: -478.171 where: short stacking energy: -184.746 Base-Backbone interact. energy: 1.418 local terms energy: -185.543381 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -642.084096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.084096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.303623 (E_RNA) where: Base-Base interactions energy: -466.263 where: short stacking energy: -167.539 Base-Backbone interact. energy: -0.114 local terms energy: -175.926482 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 0.220 (S_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: 167 Temperature: 1.000000 Total energy: -618.374998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.374998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.216111 (E_RNA) where: Base-Base interactions energy: -446.895 where: short stacking energy: -169.939 Base-Backbone interact. energy: -0.527 local terms energy: -171.793663 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 0.841 (S_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: 167 Temperature: 1.050000 Total energy: -599.324410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.324410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.362555 (E_RNA) where: Base-Base interactions energy: -429.136 where: short stacking energy: -153.882 Base-Backbone interact. energy: -1.137 local terms energy: -172.089557 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 3.038 (S_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: 167 Temperature: 1.100000 Total energy: -565.606019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.606019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.491797 (E_RNA) where: Base-Base interactions energy: -406.210 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.793 local terms energy: -159.488519 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -558.735786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.735786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.865692 (E_RNA) where: Base-Base interactions energy: -384.007 where: short stacking energy: -155.559 Base-Backbone interact. energy: -1.238 local terms energy: -175.620737 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 2.130 (S_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: 167 Temperature: 1.200000 Total energy: -532.099450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.099450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.116542 (E_RNA) where: Base-Base interactions energy: -376.226 where: short stacking energy: -142.414 Base-Backbone interact. energy: -0.472 local terms energy: -156.417839 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -31.634 Dist. restrs. and SS energy: 1.017 (S_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: 167 Temperature: 1.250000 Total energy: -506.459280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.459280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.123804 (E_RNA) where: Base-Base interactions energy: -356.992 where: short stacking energy: -136.506 Base-Backbone interact. energy: -1.474 local terms energy: -150.657541 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -543.702169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.702169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.024129 (E_RNA) where: Base-Base interactions energy: -416.235 where: short stacking energy: -153.411 Base-Backbone interact. energy: 3.736 local terms energy: -133.525313 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -30.960 Dist. restrs. and SS energy: 2.322 (S_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: -497.829389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.829389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.709729 (E_RNA) where: Base-Base interactions energy: -358.918 where: short stacking energy: -131.538 Base-Backbone interact. energy: -0.002 local terms energy: -139.789776 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 0.880 (S_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: 168 Temperature: 0.900000 Total energy: -648.181522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.181522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.426390 (E_RNA) where: Base-Base interactions energy: -477.526 where: short stacking energy: -171.176 Base-Backbone interact. energy: -1.627 local terms energy: -169.273117 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -652.138938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.138938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.300361 (E_RNA) where: Base-Base interactions energy: -460.686 where: short stacking energy: -172.315 Base-Backbone interact. energy: -0.187 local terms energy: -192.427993 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 1.161 (S_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: 168 Temperature: 1.000000 Total energy: -618.265764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.265764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.267737 (E_RNA) where: Base-Base interactions energy: -449.198 where: short stacking energy: -169.884 Base-Backbone interact. energy: 1.716 local terms energy: -171.786225 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 1.002 (S_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: 168 Temperature: 1.050000 Total energy: -607.347953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.347953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.824229 (E_RNA) where: Base-Base interactions energy: -421.519 where: short stacking energy: -161.072 Base-Backbone interact. energy: 0.322 local terms energy: -187.627453 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 1.476 (S_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: 168 Temperature: 1.100000 Total energy: -589.843384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.843384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.396630 (E_RNA) where: Base-Base interactions energy: -419.096 where: short stacking energy: -160.350 Base-Backbone interact. energy: -2.021 local terms energy: -169.279454 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.553 (S_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: -574.772431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.772431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.902529 (E_RNA) where: Base-Base interactions energy: -404.193 where: short stacking energy: -145.850 Base-Backbone interact. energy: -0.382 local terms energy: -171.327108 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 1.130 (S_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: 168 Temperature: 1.200000 Total energy: -515.747404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.747404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.929940 (E_RNA) where: Base-Base interactions energy: -364.448 where: short stacking energy: -144.990 Base-Backbone interact. energy: -0.389 local terms energy: -153.092433 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 2.183 (S_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: 168 Temperature: 1.250000 Total energy: -517.337073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.337073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.631823 (E_RNA) where: Base-Base interactions energy: -366.000 where: short stacking energy: -128.267 Base-Backbone interact. energy: -1.520 local terms energy: -151.112142 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 1.295 (S_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: 168 Temperature: 1.300000 Total energy: -490.886524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.886524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.234652 (E_RNA) where: Base-Base interactions energy: -349.584 where: short stacking energy: -140.063 Base-Backbone interact. energy: -0.727 local terms energy: -146.923345 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 6.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -507.193435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.193435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.725066 (E_RNA) where: Base-Base interactions energy: -360.256 where: short stacking energy: -148.710 Base-Backbone interact. energy: 1.752 local terms energy: -152.220949 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 3.532 (S_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: 169 Temperature: 0.900000 Total energy: -649.297806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.297806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.689163 (E_RNA) where: Base-Base interactions energy: -460.515 where: short stacking energy: -164.320 Base-Backbone interact. energy: -1.168 local terms energy: -188.006099 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -622.650137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.650137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.508443 (E_RNA) where: Base-Base interactions energy: -448.603 where: short stacking energy: -159.932 Base-Backbone interact. energy: -1.341 local terms energy: -173.564099 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 0.858 (S_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: 169 Temperature: 1.000000 Total energy: -627.683860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.683860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.403677 (E_RNA) where: Base-Base interactions energy: -453.464 where: short stacking energy: -169.616 Base-Backbone interact. energy: 3.084 local terms energy: -178.024491 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 0.720 (S_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: 169 Temperature: 1.050000 Total energy: -609.752139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.752139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.424002 (E_RNA) where: Base-Base interactions energy: -438.551 where: short stacking energy: -163.690 Base-Backbone interact. energy: -1.382 local terms energy: -170.490971 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -609.486130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.486130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.112466 (E_RNA) where: Base-Base interactions energy: -433.884 where: short stacking energy: -163.033 Base-Backbone interact. energy: -1.155 local terms energy: -175.073130 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 0.626 (S_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: 169 Temperature: 1.150000 Total energy: -536.010155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.010155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.226164 (E_RNA) where: Base-Base interactions energy: -373.842 where: short stacking energy: -147.707 Base-Backbone interact. energy: -1.105 local terms energy: -163.279047 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 2.216 (S_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: 169 Temperature: 1.200000 Total energy: -511.823575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.823575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.991071 (E_RNA) where: Base-Base interactions energy: -368.436 where: short stacking energy: -135.042 Base-Backbone interact. energy: -0.003 local terms energy: -148.551942 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: 5.167 (S_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: 169 Temperature: 1.250000 Total energy: -522.976910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.976910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.210810 (E_RNA) where: Base-Base interactions energy: -383.990 where: short stacking energy: -146.377 Base-Backbone interact. energy: 1.553 local terms energy: -141.772857 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -468.754825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.754825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.412950 (E_RNA) where: Base-Base interactions energy: -352.352 where: short stacking energy: -138.147 Base-Backbone interact. energy: -0.495 local terms energy: -118.565981 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -495.287244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.287244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.190933 (E_RNA) where: Base-Base interactions energy: -367.978 where: short stacking energy: -131.656 Base-Backbone interact. energy: -1.630 local terms energy: -130.583314 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -33.669 Dist. restrs. and SS energy: 4.904 (S_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: 170 Temperature: 0.900000 Total energy: -652.409794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.409794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.739904 (E_RNA) where: Base-Base interactions energy: -461.885 where: short stacking energy: -173.540 Base-Backbone interact. energy: -1.039 local terms energy: -189.815826 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -615.454611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.454611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.949195 (E_RNA) where: Base-Base interactions energy: -447.185 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.455 local terms energy: -168.309273 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 0.495 (S_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: 170 Temperature: 1.000000 Total energy: -620.422058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.422058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.636170 (E_RNA) where: Base-Base interactions energy: -453.174 where: short stacking energy: -163.613 Base-Backbone interact. energy: -1.884 local terms energy: -165.577878 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -605.565230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.565230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.934617 (E_RNA) where: Base-Base interactions energy: -438.816 where: short stacking energy: -163.323 Base-Backbone interact. energy: -1.570 local terms energy: -165.549378 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 0.369 (S_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: 170 Temperature: 1.100000 Total energy: -578.753629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.753629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.530086 (E_RNA) where: Base-Base interactions energy: -412.327 where: short stacking energy: -157.001 Base-Backbone interact. energy: -1.031 local terms energy: -167.172704 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 1.776 (S_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: 170 Temperature: 1.150000 Total energy: -566.916875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.916875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.698318 (E_RNA) where: Base-Base interactions energy: -403.628 where: short stacking energy: -151.571 Base-Backbone interact. energy: 2.147 local terms energy: -166.217426 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.781 (S_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: 170 Temperature: 1.200000 Total energy: -519.687808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.687808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.954635 (E_RNA) where: Base-Base interactions energy: -364.936 where: short stacking energy: -128.669 Base-Backbone interact. energy: -0.462 local terms energy: -155.556508 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -25.191 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -517.444728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.444728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.364675 (E_RNA) where: Base-Base interactions energy: -380.176 where: short stacking energy: -137.469 Base-Backbone interact. energy: -0.498 local terms energy: -138.690649 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -28.643 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -507.137311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.137311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.161466 (E_RNA) where: Base-Base interactions energy: -367.172 where: short stacking energy: -137.502 Base-Backbone interact. energy: 6.559 local terms energy: -147.548121 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 1.024 (S_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: -470.069349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.069349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.674135 (E_RNA) where: Base-Base interactions energy: -339.292 where: short stacking energy: -138.445 Base-Backbone interact. energy: -2.638 local terms energy: -129.743578 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: 1.605 (S_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: 171 Temperature: 0.900000 Total energy: -651.920276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.920276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.503030 (E_RNA) where: Base-Base interactions energy: -470.402 where: short stacking energy: -165.492 Base-Backbone interact. energy: -1.330 local terms energy: -180.770827 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.583 (S_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: 171 Temperature: 0.950000 Total energy: -636.671493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.671493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.018128 (E_RNA) where: Base-Base interactions energy: -461.681 where: short stacking energy: -170.132 Base-Backbone interact. energy: -2.468 local terms energy: -172.869308 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 0.347 (S_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: 171 Temperature: 1.000000 Total energy: -608.280921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.280921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.560911 (E_RNA) where: Base-Base interactions energy: -454.605 where: short stacking energy: -158.523 Base-Backbone interact. energy: -2.091 local terms energy: -151.865115 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -604.568501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.568501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.042546 (E_RNA) where: Base-Base interactions energy: -430.914 where: short stacking energy: -161.850 Base-Backbone interact. energy: 3.372 local terms energy: -177.500706 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.474 (S_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: 171 Temperature: 1.100000 Total energy: -568.300060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.300060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.081801 (E_RNA) where: Base-Base interactions energy: -398.345 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.742 local terms energy: -170.994341 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 1.782 (S_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: 171 Temperature: 1.150000 Total energy: -547.107276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.107276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.802786 (E_RNA) where: Base-Base interactions energy: -391.605 where: short stacking energy: -142.418 Base-Backbone interact. energy: -1.695 local terms energy: -155.502513 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 1.696 (S_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: 171 Temperature: 1.200000 Total energy: -556.807247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.807247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.452508 (E_RNA) where: Base-Base interactions energy: -388.353 where: short stacking energy: -147.013 Base-Backbone interact. energy: -1.686 local terms energy: -169.413591 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: 2.645 (S_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: -519.249404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.249404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.538850 (E_RNA) where: Base-Base interactions energy: -375.559 where: short stacking energy: -139.571 Base-Backbone interact. energy: -1.189 local terms energy: -144.790741 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -519.010082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.010082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.180797 (E_RNA) where: Base-Base interactions energy: -373.605 where: short stacking energy: -147.001 Base-Backbone interact. energy: 1.037 local terms energy: -147.612708 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 1.171 (S_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: -480.518399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.518399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.205914 (E_RNA) where: Base-Base interactions energy: -352.666 where: short stacking energy: -130.094 Base-Backbone interact. energy: 1.018 local terms energy: -130.558097 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -24.381 Dist. restrs. and SS energy: 1.688 (S_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: 172 Temperature: 0.900000 Total energy: -640.510662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.510662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.699502 (E_RNA) where: Base-Base interactions energy: -460.917 where: short stacking energy: -164.967 Base-Backbone interact. energy: -1.390 local terms energy: -178.392300 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 0.189 (S_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: -642.740489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.740489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.104352 (E_RNA) where: Base-Base interactions energy: -459.929 where: short stacking energy: -171.317 Base-Backbone interact. energy: -1.031 local terms energy: -182.145115 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -612.635310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.635310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.158545 (E_RNA) where: Base-Base interactions energy: -440.811 where: short stacking energy: -165.803 Base-Backbone interact. energy: -1.362 local terms energy: -174.985495 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 4.523 (S_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: 172 Temperature: 1.050000 Total energy: -604.108893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.108893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.825124 (E_RNA) where: Base-Base interactions energy: -429.482 where: short stacking energy: -154.210 Base-Backbone interact. energy: -0.088 local terms energy: -175.254410 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 0.716 (S_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: 172 Temperature: 1.100000 Total energy: -557.829667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.829667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.851446 (E_RNA) where: Base-Base interactions energy: -397.291 where: short stacking energy: -149.898 Base-Backbone interact. energy: 0.617 local terms energy: -163.176949 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -540.481896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.481896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.182996 (E_RNA) where: Base-Base interactions energy: -400.433 where: short stacking energy: -145.428 Base-Backbone interact. energy: -1.196 local terms energy: -139.553590 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -29.767 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -556.708588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.708588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.764340 (E_RNA) where: Base-Base interactions energy: -396.041 where: short stacking energy: -155.395 Base-Backbone interact. energy: -1.002 local terms energy: -160.720982 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 1.056 (S_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: -505.251692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.251692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.135469 (E_RNA) where: Base-Base interactions energy: -366.727 where: short stacking energy: -130.514 Base-Backbone interact. energy: -0.145 local terms energy: -145.263709 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -31.306 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -509.412139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.412139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.682395 (E_RNA) where: Base-Base interactions energy: -367.312 where: short stacking energy: -150.042 Base-Backbone interact. energy: -1.197 local terms energy: -143.173302 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -485.456671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.456671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.985634 (E_RNA) where: Base-Base interactions energy: -356.195 where: short stacking energy: -134.804 Base-Backbone interact. energy: -0.708 local terms energy: -133.082772 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -30.788 Dist. restrs. and SS energy: 4.529 (S_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: 173 Temperature: 0.900000 Total energy: -648.170546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.170546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.513204 (E_RNA) where: Base-Base interactions energy: -466.480 where: short stacking energy: -176.070 Base-Backbone interact. energy: -1.774 local terms energy: -180.259058 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 0.343 (S_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: 173 Temperature: 0.950000 Total energy: -625.486123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.486123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.058460 (E_RNA) where: Base-Base interactions energy: -455.526 where: short stacking energy: -171.612 Base-Backbone interact. energy: 0.194 local terms energy: -170.726089 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 0.572 (S_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: 173 Temperature: 1.000000 Total energy: -630.585156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.585156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.738096 (E_RNA) where: Base-Base interactions energy: -464.878 where: short stacking energy: -165.912 Base-Backbone interact. energy: -1.531 local terms energy: -166.329992 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 2.153 (S_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: -593.806995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.806995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.312265 (E_RNA) where: Base-Base interactions energy: -433.868 where: short stacking energy: -152.363 Base-Backbone interact. energy: -0.210 local terms energy: -161.234395 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 1.505 (S_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: 173 Temperature: 1.100000 Total energy: -575.906396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.906396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.758646 (E_RNA) where: Base-Base interactions energy: -393.828 where: short stacking energy: -156.055 Base-Backbone interact. energy: -2.345 local terms energy: -180.585813 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -559.998694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.998694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.390183 (E_RNA) where: Base-Base interactions energy: -403.769 where: short stacking energy: -157.607 Base-Backbone interact. energy: -0.256 local terms energy: -158.365879 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -525.466899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.466899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.237286 (E_RNA) where: Base-Base interactions energy: -374.870 where: short stacking energy: -141.049 Base-Backbone interact. energy: -0.267 local terms energy: -153.100065 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -497.714995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.714995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.881967 (E_RNA) where: Base-Base interactions energy: -361.456 where: short stacking energy: -139.967 Base-Backbone interact. energy: -0.998 local terms energy: -138.428411 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -27.717 Dist. restrs. and SS energy: 3.167 (S_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: -515.181522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.181522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.591916 (E_RNA) where: Base-Base interactions energy: -360.274 where: short stacking energy: -140.691 Base-Backbone interact. energy: -0.350 local terms energy: -162.968413 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 8.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -488.155679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.155679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.922047 (E_RNA) where: Base-Base interactions energy: -350.907 where: short stacking energy: -130.455 Base-Backbone interact. energy: -0.790 local terms energy: -139.224716 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 2.766 (S_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: 174 Temperature: 0.900000 Total energy: -658.016769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.016769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.307336 (E_RNA) where: Base-Base interactions energy: -473.049 where: short stacking energy: -176.830 Base-Backbone interact. energy: -0.154 local terms energy: -185.104767 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 0.291 (S_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: 174 Temperature: 0.950000 Total energy: -635.925358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.925358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.155620 (E_RNA) where: Base-Base interactions energy: -457.050 where: short stacking energy: -167.625 Base-Backbone interact. energy: -1.793 local terms energy: -177.312391 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 0.230 (S_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: 174 Temperature: 1.000000 Total energy: -620.226856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.226856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.075386 (E_RNA) where: Base-Base interactions energy: -449.300 where: short stacking energy: -175.222 Base-Backbone interact. energy: 0.750 local terms energy: -176.526238 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 4.849 (S_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: 174 Temperature: 1.050000 Total energy: -597.686653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.686653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.491601 (E_RNA) where: Base-Base interactions energy: -433.477 where: short stacking energy: -153.147 Base-Backbone interact. energy: 0.385 local terms energy: -165.399556 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -574.702379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.702379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.281427 (E_RNA) where: Base-Base interactions energy: -415.080 where: short stacking energy: -159.054 Base-Backbone interact. energy: 0.289 local terms energy: -161.490304 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 1.579 (S_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: 174 Temperature: 1.150000 Total energy: -549.200523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.200523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.313858 (E_RNA) where: Base-Base interactions energy: -391.748 where: short stacking energy: -145.015 Base-Backbone interact. energy: -1.034 local terms energy: -161.531401 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -534.856463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.856463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.051242 (E_RNA) where: Base-Base interactions energy: -376.919 where: short stacking energy: -146.823 Base-Backbone interact. energy: 0.456 local terms energy: -159.587881 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -486.236152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.236152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.618879 (E_RNA) where: Base-Base interactions energy: -344.541 where: short stacking energy: -134.770 Base-Backbone interact. energy: 0.169 local terms energy: -147.247229 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -500.847607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.847607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.207097 (E_RNA) where: Base-Base interactions energy: -357.764 where: short stacking energy: -137.149 Base-Backbone interact. energy: 1.057 local terms energy: -146.500030 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 2.359 (S_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: -476.525110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.525110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.168187 (E_RNA) where: Base-Base interactions energy: -345.135 where: short stacking energy: -139.294 Base-Backbone interact. energy: -0.845 local terms energy: -138.187691 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 7.643 (S_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: 175 Temperature: 0.900000 Total energy: -658.943708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.943708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.451309 (E_RNA) where: Base-Base interactions energy: -467.553 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.562 local terms energy: -191.336920 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -631.046052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.046052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.505127 (E_RNA) where: Base-Base interactions energy: -458.540 where: short stacking energy: -183.289 Base-Backbone interact. energy: -2.965 local terms energy: -173.000509 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 3.459 (S_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: 175 Temperature: 1.000000 Total energy: -638.512715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.512715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.720798 (E_RNA) where: Base-Base interactions energy: -458.645 where: short stacking energy: -170.260 Base-Backbone interact. energy: -2.040 local terms energy: -178.035404 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 0.208 (S_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: 175 Temperature: 1.050000 Total energy: -585.327079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.327079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.496002 (E_RNA) where: Base-Base interactions energy: -419.401 where: short stacking energy: -157.555 Base-Backbone interact. energy: 1.704 local terms energy: -171.798724 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -612.335994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.335994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.879725 (E_RNA) where: Base-Base interactions energy: -442.224 where: short stacking energy: -172.552 Base-Backbone interact. energy: -0.406 local terms energy: -170.250017 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -535.935665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.935665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.216990 (E_RNA) where: Base-Base interactions energy: -393.577 where: short stacking energy: -153.758 Base-Backbone interact. energy: 0.226 local terms energy: -145.865353 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 3.281 (S_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: 175 Temperature: 1.200000 Total energy: -538.447338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.447338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.623702 (E_RNA) where: Base-Base interactions energy: -386.436 where: short stacking energy: -147.703 Base-Backbone interact. energy: 0.531 local terms energy: -155.718304 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -515.624663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.624663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.593255 (E_RNA) where: Base-Base interactions energy: -356.469 where: short stacking energy: -140.063 Base-Backbone interact. energy: -1.020 local terms energy: -161.104039 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -524.888080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.888080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.052967 (E_RNA) where: Base-Base interactions energy: -384.130 where: short stacking energy: -138.393 Base-Backbone interact. energy: -1.553 local terms energy: -147.370112 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 8.165 (S_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: -472.930145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.930145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.302490 (E_RNA) where: Base-Base interactions energy: -350.070 where: short stacking energy: -140.919 Base-Backbone interact. energy: -0.603 local terms energy: -135.629534 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 13.372 (S_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: 176 Temperature: 0.900000 Total energy: -644.644834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.644834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.913813 (E_RNA) where: Base-Base interactions energy: -465.131 where: short stacking energy: -167.054 Base-Backbone interact. energy: -1.349 local terms energy: -178.434248 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -628.959486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.959486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.643111 (E_RNA) where: Base-Base interactions energy: -453.860 where: short stacking energy: -163.911 Base-Backbone interact. energy: -1.914 local terms energy: -173.868944 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 0.684 (S_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: -614.598188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.598188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.968702 (E_RNA) where: Base-Base interactions energy: -436.963 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.997 local terms energy: -179.007904 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: 2.371 (S_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: 176 Temperature: 1.050000 Total energy: -620.932209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.932209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.806100 (E_RNA) where: Base-Base interactions energy: -445.810 where: short stacking energy: -172.597 Base-Backbone interact. energy: -1.536 local terms energy: -174.459476 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -559.200271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.200271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.837740 (E_RNA) where: Base-Base interactions energy: -399.491 where: short stacking energy: -160.260 Base-Backbone interact. energy: -0.833 local terms energy: -159.514457 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -557.456435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.456435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.444997 (E_RNA) where: Base-Base interactions energy: -402.449 where: short stacking energy: -162.352 Base-Backbone interact. energy: 0.464 local terms energy: -156.460080 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 0.989 (S_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: 176 Temperature: 1.200000 Total energy: -550.117773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.117773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.732695 (E_RNA) where: Base-Base interactions energy: -384.164 where: short stacking energy: -146.907 Base-Backbone interact. energy: -1.399 local terms energy: -165.169549 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. 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: -491.875962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.875962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.563225 (E_RNA) where: Base-Base interactions energy: -363.695 where: short stacking energy: -134.397 Base-Backbone interact. energy: -1.428 local terms energy: -129.439734 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -542.144640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.144640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.784310 (E_RNA) where: Base-Base interactions energy: -380.798 where: short stacking energy: -145.886 Base-Backbone interact. energy: 1.537 local terms energy: -164.523352 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 1.640 (S_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: -467.705243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.705243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.952544 (E_RNA) where: Base-Base interactions energy: -335.180 where: short stacking energy: -129.243 Base-Backbone interact. energy: -0.595 local terms energy: -139.177507 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -29.933 Dist. restrs. and SS energy: 7.247 (S_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: 177 Temperature: 0.900000 Total energy: -660.104891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.104891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.735935 (E_RNA) where: Base-Base interactions energy: -475.498 where: short stacking energy: -176.898 Base-Backbone interact. energy: -0.900 local terms energy: -184.338413 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -645.031483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.031483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.862558 (E_RNA) where: Base-Base interactions energy: -469.942 where: short stacking energy: -165.761 Base-Backbone interact. energy: 1.877 local terms energy: -177.797391 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: 0.831 (S_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: 177 Temperature: 1.000000 Total energy: -615.189073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.189073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.491494 (E_RNA) where: Base-Base interactions energy: -439.803 where: short stacking energy: -169.043 Base-Backbone interact. energy: -0.673 local terms energy: -182.014873 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 7.302 (S_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: -617.336933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.336933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.075415 (E_RNA) where: Base-Base interactions energy: -448.033 where: short stacking energy: -162.312 Base-Backbone interact. energy: -2.410 local terms energy: -167.632709 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -561.924521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.924521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.551266 (E_RNA) where: Base-Base interactions energy: -401.772 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.879 local terms energy: -159.899807 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.627 (S_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: 177 Temperature: 1.150000 Total energy: -545.558414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.558414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.820460 (E_RNA) where: Base-Base interactions energy: -396.676 where: short stacking energy: -142.255 Base-Backbone interact. energy: -1.303 local terms energy: -148.841652 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -517.108468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.108468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.981049 (E_RNA) where: Base-Base interactions energy: -373.115 where: short stacking energy: -158.162 Base-Backbone interact. energy: -1.183 local terms energy: -148.683584 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 5.873 (S_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: 177 Temperature: 1.250000 Total energy: -513.860288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.860288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.817002 (E_RNA) where: Base-Base interactions energy: -367.328 where: short stacking energy: -140.896 Base-Backbone interact. energy: -0.897 local terms energy: -149.592745 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -543.979666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.979666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.655423 (E_RNA) where: Base-Base interactions energy: -396.721 where: short stacking energy: -158.509 Base-Backbone interact. energy: -1.853 local terms energy: -149.081073 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 3.676 (S_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: -457.747944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.747944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.903220 (E_RNA) where: Base-Base interactions energy: -335.964 where: short stacking energy: -127.628 Base-Backbone interact. energy: -1.371 local terms energy: -128.568534 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -644.224786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.224786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.365975 (E_RNA) where: Base-Base interactions energy: -464.198 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.461 local terms energy: -179.707210 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -632.523589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.523589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.821260 (E_RNA) where: Base-Base interactions energy: -472.294 where: short stacking energy: -173.950 Base-Backbone interact. energy: -1.810 local terms energy: -158.717550 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.298 (S_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: -626.009360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.009360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.851025 (E_RNA) where: Base-Base interactions energy: -446.334 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.690 local terms energy: -179.826558 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 0.842 (S_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: 178 Temperature: 1.050000 Total energy: -608.368408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.368408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.534842 (E_RNA) where: Base-Base interactions energy: -435.879 where: short stacking energy: -164.196 Base-Backbone interact. energy: 0.485 local terms energy: -174.140517 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 1.166 (S_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: 178 Temperature: 1.100000 Total energy: -577.342026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.342026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.608070 (E_RNA) where: Base-Base interactions energy: -419.387 where: short stacking energy: -143.439 Base-Backbone interact. energy: -0.718 local terms energy: -157.503530 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 0.266 (S_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: 178 Temperature: 1.150000 Total energy: -547.327477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.327477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.274025 (E_RNA) where: Base-Base interactions energy: -387.682 where: short stacking energy: -145.456 Base-Backbone interact. energy: -0.841 local terms energy: -160.750625 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 1.947 (S_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: 178 Temperature: 1.200000 Total energy: -523.515669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.515669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.802218 (E_RNA) where: Base-Base interactions energy: -369.460 where: short stacking energy: -138.395 Base-Backbone interact. energy: -0.669 local terms energy: -154.672771 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 1.287 (S_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: 178 Temperature: 1.250000 Total energy: -521.112934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.112934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.134242 (E_RNA) where: Base-Base interactions energy: -375.665 where: short stacking energy: -142.395 Base-Backbone interact. energy: 1.859 local terms energy: -148.328194 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -473.027935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.027935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.226775 (E_RNA) where: Base-Base interactions energy: -355.972 where: short stacking energy: -130.351 Base-Backbone interact. energy: -0.267 local terms energy: -119.988071 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 3.199 (S_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: 178 Temperature: 1.350000 Total energy: -486.170708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.170708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.760943 (E_RNA) where: Base-Base interactions energy: -357.089 where: short stacking energy: -130.409 Base-Backbone interact. energy: -1.032 local terms energy: -133.639571 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -25.416 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -644.897409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.897409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.107948 (E_RNA) where: Base-Base interactions energy: -465.602 where: short stacking energy: -171.056 Base-Backbone interact. energy: -1.165 local terms energy: -178.341235 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 0.211 (S_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: 179 Temperature: 0.950000 Total energy: -639.436410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.436410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.157849 (E_RNA) where: Base-Base interactions energy: -458.292 where: short stacking energy: -171.385 Base-Backbone interact. energy: -1.104 local terms energy: -180.760882 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: 0.721 (S_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: 179 Temperature: 1.000000 Total energy: -622.319669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.319669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.670830 (E_RNA) where: Base-Base interactions energy: -449.145 where: short stacking energy: -163.418 Base-Backbone interact. energy: -1.214 local terms energy: -172.312422 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: 0.351 (S_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: 179 Temperature: 1.050000 Total energy: -619.135973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.135973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.705017 (E_RNA) where: Base-Base interactions energy: -447.595 where: short stacking energy: -163.925 Base-Backbone interact. energy: -1.254 local terms energy: -170.855955 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.569 (S_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: 179 Temperature: 1.100000 Total energy: -573.745811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.745811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.781575 (E_RNA) where: Base-Base interactions energy: -411.498 where: short stacking energy: -156.155 Base-Backbone interact. energy: -0.049 local terms energy: -163.234524 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 1.036 (S_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: 179 Temperature: 1.150000 Total energy: -570.924316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.924316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.280322 (E_RNA) where: Base-Base interactions energy: -406.301 where: short stacking energy: -155.159 Base-Backbone interact. energy: -1.498 local terms energy: -163.481491 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 0.356 (S_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: 179 Temperature: 1.200000 Total energy: -536.030243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.030243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.954113 (E_RNA) where: Base-Base interactions energy: -380.916 where: short stacking energy: -143.242 Base-Backbone interact. energy: -1.038 local terms energy: -156.000293 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -506.460938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.460938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.809563 (E_RNA) where: Base-Base interactions energy: -374.777 where: short stacking energy: -150.483 Base-Backbone interact. energy: 1.507 local terms energy: -138.539807 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 5.349 (S_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: 179 Temperature: 1.300000 Total energy: -501.546992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.546992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.912428 (E_RNA) where: Base-Base interactions energy: -369.086 where: short stacking energy: -134.127 Base-Backbone interact. energy: -1.667 local terms energy: -133.158655 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 2.365 (S_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: 179 Temperature: 1.350000 Total energy: -498.144958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.144958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.578949 (E_RNA) where: Base-Base interactions energy: -361.817 where: short stacking energy: -131.640 Base-Backbone interact. energy: 0.240 local terms energy: -138.002171 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 1.434 (S_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: 180 Temperature: 0.900000 Total energy: -642.990461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.990461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.398050 (E_RNA) where: Base-Base interactions energy: -454.915 where: short stacking energy: -174.009 Base-Backbone interact. energy: -1.267 local terms energy: -187.216285 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -44.039 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -634.723819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.723819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.505119 (E_RNA) where: Base-Base interactions energy: -455.100 where: short stacking energy: -169.800 Base-Backbone interact. energy: -1.514 local terms energy: -178.891088 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 0.781 (S_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: 180 Temperature: 1.000000 Total energy: -626.009708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.009708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.182010 (E_RNA) where: Base-Base interactions energy: -454.703 where: short stacking energy: -172.628 Base-Backbone interact. energy: 1.088 local terms energy: -173.567115 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -622.873081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.873081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.358292 (E_RNA) where: Base-Base interactions energy: -445.002 where: short stacking energy: -165.116 Base-Backbone interact. energy: -1.160 local terms energy: -177.195950 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 0.485 (S_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: 180 Temperature: 1.100000 Total energy: -583.114055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.114055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.378833 (E_RNA) where: Base-Base interactions energy: -413.049 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.847 local terms energy: -169.483071 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.265 (S_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: 180 Temperature: 1.150000 Total energy: -562.494698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.494698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.280406 (E_RNA) where: Base-Base interactions energy: -400.398 where: short stacking energy: -160.853 Base-Backbone interact. energy: -1.511 local terms energy: -161.370991 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.786 (S_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: 180 Temperature: 1.200000 Total energy: -533.129220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.129220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.765588 (E_RNA) where: Base-Base interactions energy: -380.590 where: short stacking energy: -146.500 Base-Backbone interact. energy: 0.636 local terms energy: -155.811921 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -497.498046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.498046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.162148 (E_RNA) where: Base-Base interactions energy: -347.979 where: short stacking energy: -143.061 Base-Backbone interact. energy: -0.869 local terms energy: -152.314928 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 3.664 (S_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: 180 Temperature: 1.300000 Total energy: -494.256396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.256396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.610575 (E_RNA) where: Base-Base interactions energy: -368.216 where: short stacking energy: -142.728 Base-Backbone interact. energy: 5.766 local terms energy: -138.160140 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 6.354 (S_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: 180 Temperature: 1.350000 Total energy: -495.503778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.503778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.740020 (E_RNA) where: Base-Base interactions energy: -353.156 where: short stacking energy: -136.828 Base-Backbone interact. energy: -0.162 local terms energy: -150.421714 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 8.236 (S_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: 181 Temperature: 0.900000 Total energy: -643.223700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.223700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.030701 (E_RNA) where: Base-Base interactions energy: -454.870 where: short stacking energy: -172.085 Base-Backbone interact. energy: 0.485 local terms energy: -189.645941 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -645.050133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.050133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.482780 (E_RNA) where: Base-Base interactions energy: -469.966 where: short stacking energy: -171.488 Base-Backbone interact. energy: -1.113 local terms energy: -174.403718 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.433 (S_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: 181 Temperature: 1.000000 Total energy: -619.352310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.352310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.998949 (E_RNA) where: Base-Base interactions energy: -447.394 where: short stacking energy: -174.779 Base-Backbone interact. energy: -0.939 local terms energy: -174.666560 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -619.502004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.502004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.873206 (E_RNA) where: Base-Base interactions energy: -454.362 where: short stacking energy: -151.053 Base-Backbone interact. energy: -0.685 local terms energy: -164.825937 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.371 (S_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: 181 Temperature: 1.100000 Total energy: -579.711336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.711336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.256209 (E_RNA) where: Base-Base interactions energy: -418.111 where: short stacking energy: -166.935 Base-Backbone interact. energy: 0.263 local terms energy: -162.407836 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 0.545 (S_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: 181 Temperature: 1.150000 Total energy: -568.749534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.749534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.188920 (E_RNA) where: Base-Base interactions energy: -412.174 where: short stacking energy: -157.315 Base-Backbone interact. energy: -0.934 local terms energy: -158.081623 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 2.439 (S_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: 181 Temperature: 1.200000 Total energy: -556.460794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.460794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.005351 (E_RNA) where: Base-Base interactions energy: -400.198 where: short stacking energy: -148.781 Base-Backbone interact. energy: -0.852 local terms energy: -155.955246 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 0.545 (S_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: 181 Temperature: 1.250000 Total energy: -497.754995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.754995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.121423 (E_RNA) where: Base-Base interactions energy: -360.479 where: short stacking energy: -145.362 Base-Backbone interact. energy: 0.563 local terms energy: -142.204479 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -497.326310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.326310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.055282 (E_RNA) where: Base-Base interactions energy: -364.052 where: short stacking energy: -144.254 Base-Backbone interact. energy: -0.235 local terms energy: -134.768648 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -32.713 Dist. restrs. and SS energy: 1.729 (S_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: 181 Temperature: 1.350000 Total energy: -492.751772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.751772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.162145 (E_RNA) where: Base-Base interactions energy: -360.281 where: short stacking energy: -127.502 Base-Backbone interact. energy: -0.259 local terms energy: -138.622790 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -663.420157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.420157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.698355 (E_RNA) where: Base-Base interactions energy: -478.967 where: short stacking energy: -180.980 Base-Backbone interact. energy: -1.666 local terms energy: -183.065047 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 0.278 (S_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: 182 Temperature: 0.950000 Total energy: -633.422941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.422941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.254729 (E_RNA) where: Base-Base interactions energy: -445.924 where: short stacking energy: -178.103 Base-Backbone interact. energy: -1.654 local terms energy: -186.676128 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.832 (S_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: 182 Temperature: 1.000000 Total energy: -622.063694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.063694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.384673 (E_RNA) where: Base-Base interactions energy: -459.834 where: short stacking energy: -161.780 Base-Backbone interact. energy: -1.367 local terms energy: -161.183431 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 0.321 (S_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: 182 Temperature: 1.050000 Total energy: -601.224920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.224920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.894920 (E_RNA) where: Base-Base interactions energy: -435.160 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.703 local terms energy: -167.031586 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 1.670 (S_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: 182 Temperature: 1.100000 Total energy: -577.001414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.001414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.932416 (E_RNA) where: Base-Base interactions energy: -405.507 where: short stacking energy: -159.183 Base-Backbone interact. energy: -1.110 local terms energy: -171.315055 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 0.931 (S_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: 182 Temperature: 1.150000 Total energy: -530.981657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.981657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.245297 (E_RNA) where: Base-Base interactions energy: -375.191 where: short stacking energy: -144.182 Base-Backbone interact. energy: 0.188 local terms energy: -157.242188 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: 1.264 (S_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: 182 Temperature: 1.200000 Total energy: -552.572269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.572269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.370968 (E_RNA) where: Base-Base interactions energy: -402.436 where: short stacking energy: -163.165 Base-Backbone interact. energy: 1.236 local terms energy: -153.170880 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 1.799 (S_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: 182 Temperature: 1.250000 Total energy: -521.412697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.412697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.828007 (E_RNA) where: Base-Base interactions energy: -359.979 where: short stacking energy: -143.817 Base-Backbone interact. energy: 0.948 local terms energy: -167.796448 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -493.235134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.235134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.327011 (E_RNA) where: Base-Base interactions energy: -367.949 where: short stacking energy: -148.157 Base-Backbone interact. energy: -1.013 local terms energy: -128.364953 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 4.092 (S_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: 182 Temperature: 1.350000 Total energy: -501.799003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.799003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.294511 (E_RNA) where: Base-Base interactions energy: -374.098 where: short stacking energy: -137.241 Base-Backbone interact. energy: -0.344 local terms energy: -128.852248 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -29.972 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -658.731323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.731323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.123441 (E_RNA) where: Base-Base interactions energy: -480.768 where: short stacking energy: -177.168 Base-Backbone interact. energy: -1.740 local terms energy: -176.615037 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 0.392 (S_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: 183 Temperature: 0.950000 Total energy: -636.448790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.448790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.168272 (E_RNA) where: Base-Base interactions energy: -454.067 where: short stacking energy: -170.585 Base-Backbone interact. energy: -1.325 local terms energy: -181.776298 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.719 (S_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: 183 Temperature: 1.000000 Total energy: -617.857428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.857428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.612351 (E_RNA) where: Base-Base interactions energy: -446.657 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.991 local terms energy: -170.963998 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -608.195203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.195203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.956259 (E_RNA) where: Base-Base interactions energy: -438.903 where: short stacking energy: -168.623 Base-Backbone interact. energy: -2.436 local terms energy: -169.617539 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 2.761 (S_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: 183 Temperature: 1.100000 Total energy: -561.542334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.542334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.882168 (E_RNA) where: Base-Base interactions energy: -397.148 where: short stacking energy: -146.331 Base-Backbone interact. energy: -0.804 local terms energy: -163.929883 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 0.340 (S_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: 183 Temperature: 1.150000 Total energy: -571.267851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.267851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.132626 (E_RNA) where: Base-Base interactions energy: -394.859 where: short stacking energy: -154.120 Base-Backbone interact. energy: -0.977 local terms energy: -176.296582 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.865 (S_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: 183 Temperature: 1.200000 Total energy: -518.872612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.872612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.516933 (E_RNA) where: Base-Base interactions energy: -391.414 where: short stacking energy: -157.513 Base-Backbone interact. energy: 0.397 local terms energy: -129.499559 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: 1.644 (S_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: 183 Temperature: 1.250000 Total energy: -523.093493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.093493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.868773 (E_RNA) where: Base-Base interactions energy: -384.210 where: short stacking energy: -146.388 Base-Backbone interact. energy: -1.886 local terms energy: -140.772094 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -489.837691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.837691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.395782 (E_RNA) where: Base-Base interactions energy: -352.551 where: short stacking energy: -140.439 Base-Backbone interact. energy: -0.811 local terms energy: -138.033829 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 1.558 (S_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: 183 Temperature: 1.350000 Total energy: -516.576105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.576105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.018211 (E_RNA) where: Base-Base interactions energy: -371.873 where: short stacking energy: -141.790 Base-Backbone interact. energy: 0.917 local terms energy: -152.062114 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 6.442 (S_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: 184 Temperature: 0.900000 Total energy: -664.618277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.618277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.119947 (E_RNA) where: Base-Base interactions energy: -481.352 where: short stacking energy: -183.699 Base-Backbone interact. energy: -0.630 local terms energy: -183.138103 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.502 (S_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: 184 Temperature: 0.950000 Total energy: -644.514404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.514404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.707307 (E_RNA) where: Base-Base interactions energy: -464.005 where: short stacking energy: -172.740 Base-Backbone interact. energy: -1.833 local terms energy: -178.869168 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -620.108639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.108639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.905056 (E_RNA) where: Base-Base interactions energy: -450.683 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.788 local terms energy: -169.433647 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -595.970823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.970823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.617466 (E_RNA) where: Base-Base interactions energy: -433.472 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.764 local terms energy: -162.381730 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.647 (S_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: 184 Temperature: 1.100000 Total energy: -571.899140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.899140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.076499 (E_RNA) where: Base-Base interactions energy: -405.761 where: short stacking energy: -157.306 Base-Backbone interact. energy: -0.162 local terms energy: -167.153777 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 1.177 (S_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: 184 Temperature: 1.150000 Total energy: -574.059927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.059927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.673817 (E_RNA) where: Base-Base interactions energy: -414.306 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.514 local terms energy: -159.852902 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.614 (S_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: 184 Temperature: 1.200000 Total energy: -535.863634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.863634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.957673 (E_RNA) where: Base-Base interactions energy: -393.980 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.669 local terms energy: -148.308841 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 7.094 (S_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: 184 Temperature: 1.250000 Total energy: -521.088229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.088229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.892637 (E_RNA) where: Base-Base interactions energy: -368.412 where: short stacking energy: -145.061 Base-Backbone interact. energy: -0.666 local terms energy: -152.814277 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 0.804 (S_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: 184 Temperature: 1.300000 Total energy: -535.220436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.220436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.838202 (E_RNA) where: Base-Base interactions energy: -377.600 where: short stacking energy: -141.410 Base-Backbone interact. energy: -1.163 local terms energy: -157.075428 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -30.763 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -454.713841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.713841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.214504 (E_RNA) where: Base-Base interactions energy: -340.229 where: short stacking energy: -112.668 Base-Backbone interact. energy: -0.841 local terms energy: -116.144546 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -18.979 Dist. restrs. and SS energy: 2.501 (S_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: 185 Temperature: 0.900000 Total energy: -678.400955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.400955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.874515 (E_RNA) where: Base-Base interactions energy: -497.473 where: short stacking energy: -188.514 Base-Backbone interact. energy: -1.069 local terms energy: -180.332808 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -631.317684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.317684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.879411 (E_RNA) where: Base-Base interactions energy: -454.655 where: short stacking energy: -179.686 Base-Backbone interact. energy: 0.578 local terms energy: -177.803104 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 0.562 (S_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: -630.244422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.244422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.577439 (E_RNA) where: Base-Base interactions energy: -459.949 where: short stacking energy: -166.239 Base-Backbone interact. energy: 1.386 local terms energy: -172.013696 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 0.333 (S_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: 185 Temperature: 1.050000 Total energy: -582.647967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.647967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.894068 (E_RNA) where: Base-Base interactions energy: -415.875 where: short stacking energy: -171.486 Base-Backbone interact. energy: 0.300 local terms energy: -169.319025 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -576.735125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.735125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.031596 (E_RNA) where: Base-Base interactions energy: -416.007 where: short stacking energy: -156.138 Base-Backbone interact. energy: -1.565 local terms energy: -163.459456 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -553.538269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.538269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.229329 (E_RNA) where: Base-Base interactions energy: -404.173 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.476 local terms energy: -155.579797 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 6.691 (S_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: 185 Temperature: 1.200000 Total energy: -543.261527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.261527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.396418 (E_RNA) where: Base-Base interactions energy: -367.298 where: short stacking energy: -158.288 Base-Backbone interact. energy: -1.157 local terms energy: -177.941318 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 3.135 (S_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: 185 Temperature: 1.250000 Total energy: -509.274054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.274054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.023891 (E_RNA) where: Base-Base interactions energy: -376.150 where: short stacking energy: -144.436 Base-Backbone interact. energy: 0.300 local terms energy: -144.173842 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -32.093 Dist. restrs. and SS energy: 10.750 (S_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: 185 Temperature: 1.300000 Total energy: -509.345265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.345265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.790812 (E_RNA) where: Base-Base interactions energy: -367.441 where: short stacking energy: -148.287 Base-Backbone interact. energy: 0.304 local terms energy: -144.654088 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -469.099950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.099950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.728987 (E_RNA) where: Base-Base interactions energy: -323.456 where: short stacking energy: -134.232 Base-Backbone interact. energy: -0.907 local terms energy: -149.366439 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -667.734813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.734813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.211390 (E_RNA) where: Base-Base interactions energy: -482.887 where: short stacking energy: -185.445 Base-Backbone interact. energy: -0.386 local terms energy: -184.938681 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -44.105 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -623.456440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.456440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.140815 (E_RNA) where: Base-Base interactions energy: -448.835 where: short stacking energy: -163.375 Base-Backbone interact. energy: -1.045 local terms energy: -179.261112 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 5.684 (S_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: 186 Temperature: 1.000000 Total energy: -628.207253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.207253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.830238 (E_RNA) where: Base-Base interactions energy: -447.009 where: short stacking energy: -165.606 Base-Backbone interact. energy: 1.324 local terms energy: -183.145469 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.623 (S_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: 186 Temperature: 1.050000 Total energy: -569.756637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.756637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.429415 (E_RNA) where: Base-Base interactions energy: -417.848 where: short stacking energy: -171.451 Base-Backbone interact. energy: -0.255 local terms energy: -153.325905 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -572.194220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.194220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.232957 (E_RNA) where: Base-Base interactions energy: -400.940 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.578 local terms energy: -171.714537 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -577.838122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.838122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.403083 (E_RNA) where: Base-Base interactions energy: -411.957 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.691 local terms energy: -166.754424 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 1.565 (S_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: 186 Temperature: 1.200000 Total energy: -546.255261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.255261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.850349 (E_RNA) where: Base-Base interactions energy: -377.543 where: short stacking energy: -136.424 Base-Backbone interact. energy: 0.171 local terms energy: -172.477901 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 3.595 (S_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: 186 Temperature: 1.250000 Total energy: -518.115412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.115412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.228420 (E_RNA) where: Base-Base interactions energy: -376.418 where: short stacking energy: -146.805 Base-Backbone interact. energy: -0.565 local terms energy: -144.244759 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -537.484484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.484484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.915616 (E_RNA) where: Base-Base interactions energy: -386.422 where: short stacking energy: -157.675 Base-Backbone interact. energy: -2.936 local terms energy: -148.557723 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -467.600423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.600423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.583342 (E_RNA) where: Base-Base interactions energy: -346.786 where: short stacking energy: -127.143 Base-Backbone interact. energy: -0.653 local terms energy: -124.144454 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -24.463 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -665.072658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.072658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.435688 (E_RNA) where: Base-Base interactions energy: -476.093 where: short stacking energy: -181.388 Base-Backbone interact. energy: -1.683 local terms energy: -187.659822 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.363 (S_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: 187 Temperature: 0.950000 Total energy: -637.813290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.813290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.158726 (E_RNA) where: Base-Base interactions energy: -455.633 where: short stacking energy: -169.688 Base-Backbone interact. energy: -1.469 local terms energy: -182.057145 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 1.345 (S_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: -625.278381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.278381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.841448 (E_RNA) where: Base-Base interactions energy: -448.551 where: short stacking energy: -167.928 Base-Backbone interact. energy: 0.644 local terms energy: -178.934292 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -599.002666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.002666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.536771 (E_RNA) where: Base-Base interactions energy: -416.398 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.036 local terms energy: -185.102995 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: 2.534 (S_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: 187 Temperature: 1.100000 Total energy: -561.570887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.570887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.562994 (E_RNA) where: Base-Base interactions energy: -394.287 where: short stacking energy: -160.109 Base-Backbone interact. energy: -2.514 local terms energy: -169.762189 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 4.992 (S_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: 187 Temperature: 1.150000 Total energy: -533.057458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.057458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.933001 (E_RNA) where: Base-Base interactions energy: -367.066 where: short stacking energy: -140.977 Base-Backbone interact. energy: -0.429 local terms energy: -167.437602 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -536.934165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.934165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.606850 (E_RNA) where: Base-Base interactions energy: -388.567 where: short stacking energy: -140.672 Base-Backbone interact. energy: 3.599 local terms energy: -152.639589 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 0.673 (S_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: 187 Temperature: 1.250000 Total energy: -519.829518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.829518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.245242 (E_RNA) where: Base-Base interactions energy: -379.522 where: short stacking energy: -146.107 Base-Backbone interact. energy: 1.257 local terms energy: -143.980250 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 2.416 (S_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: 187 Temperature: 1.300000 Total energy: -506.147579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.147579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.053801 (E_RNA) where: Base-Base interactions energy: -358.170 where: short stacking energy: -137.453 Base-Backbone interact. energy: -0.372 local terms energy: -150.511578 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -453.436370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.436370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.391002 (E_RNA) where: Base-Base interactions energy: -333.023 where: short stacking energy: -132.779 Base-Backbone interact. energy: 0.700 local terms energy: -128.068486 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -29.005 Dist. restrs. and SS energy: 6.955 (S_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: 188 Temperature: 0.900000 Total energy: -637.141163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.141163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.358804 (E_RNA) where: Base-Base interactions energy: -454.390 where: short stacking energy: -172.874 Base-Backbone interact. energy: -0.847 local terms energy: -182.122353 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -636.422735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.422735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.103461 (E_RNA) where: Base-Base interactions energy: -457.813 where: short stacking energy: -171.182 Base-Backbone interact. energy: -1.514 local terms energy: -177.777008 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: 0.681 (S_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: -623.699780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.699780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.956450 (E_RNA) where: Base-Base interactions energy: -459.163 where: short stacking energy: -174.691 Base-Backbone interact. energy: -0.409 local terms energy: -167.384502 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -595.523827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.523827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.452481 (E_RNA) where: Base-Base interactions energy: -431.495 where: short stacking energy: -172.518 Base-Backbone interact. energy: -0.187 local terms energy: -166.770044 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 2.929 (S_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: 188 Temperature: 1.100000 Total energy: -539.727497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.727497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.157839 (E_RNA) where: Base-Base interactions energy: -399.398 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.606 local terms energy: -143.153479 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 3.430 (S_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: 188 Temperature: 1.150000 Total energy: -532.102633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.102633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.538364 (E_RNA) where: Base-Base interactions energy: -368.768 where: short stacking energy: -151.477 Base-Backbone interact. energy: -1.421 local terms energy: -164.349399 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 2.436 (S_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: 188 Temperature: 1.200000 Total energy: -547.893944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.893944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.377054 (E_RNA) where: Base-Base interactions energy: -389.768 where: short stacking energy: -148.401 Base-Backbone interact. energy: 2.157 local terms energy: -161.766156 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 1.483 (S_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: 188 Temperature: 1.250000 Total energy: -496.958417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.958417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.107092 (E_RNA) where: Base-Base interactions energy: -364.012 where: short stacking energy: -135.209 Base-Backbone interact. energy: -0.765 local terms energy: -133.329918 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -31.335 Dist. restrs. and SS energy: 1.149 (S_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: 188 Temperature: 1.300000 Total energy: -506.713125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.713125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.124888 (E_RNA) where: Base-Base interactions energy: -374.228 where: short stacking energy: -127.341 Base-Backbone interact. energy: -0.727 local terms energy: -139.169775 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -453.141788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.141788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.359583 (E_RNA) where: Base-Base interactions energy: -322.995 where: short stacking energy: -127.000 Base-Backbone interact. energy: -1.403 local terms energy: -134.962064 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -29.894 Dist. restrs. and SS energy: 6.218 (S_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: 189 Temperature: 0.900000 Total energy: -652.241299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.241299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.845361 (E_RNA) where: Base-Base interactions energy: -464.121 where: short stacking energy: -173.119 Base-Backbone interact. energy: -1.026 local terms energy: -187.698151 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -638.139950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.139950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.558960 (E_RNA) where: Base-Base interactions energy: -464.899 where: short stacking energy: -175.637 Base-Backbone interact. energy: 0.482 local terms energy: -174.142002 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 0.419 (S_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: -618.669831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.669831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.863845 (E_RNA) where: Base-Base interactions energy: -443.850 where: short stacking energy: -164.645 Base-Backbone interact. energy: -1.801 local terms energy: -173.212924 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -592.295893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.295893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.133374 (E_RNA) where: Base-Base interactions energy: -422.274 where: short stacking energy: -168.958 Base-Backbone interact. energy: 0.214 local terms energy: -174.073751 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 3.837 (S_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: -552.563333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.563333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.397184 (E_RNA) where: Base-Base interactions energy: -393.854 where: short stacking energy: -154.003 Base-Backbone interact. energy: 0.333 local terms energy: -159.876580 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.834 (S_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: 189 Temperature: 1.150000 Total energy: -561.244859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.244859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.760705 (E_RNA) where: Base-Base interactions energy: -405.864 where: short stacking energy: -152.008 Base-Backbone interact. energy: -0.851 local terms energy: -155.045714 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 0.516 (S_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: -560.698435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.698435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.701768 (E_RNA) where: Base-Base interactions energy: -404.894 where: short stacking energy: -148.879 Base-Backbone interact. energy: -1.171 local terms energy: -155.636043 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -497.401814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.401814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.625246 (E_RNA) where: Base-Base interactions energy: -369.141 where: short stacking energy: -140.768 Base-Backbone interact. energy: -0.312 local terms energy: -134.172789 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 6.223 (S_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: 189 Temperature: 1.300000 Total energy: -499.845823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.845823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.495978 (E_RNA) where: Base-Base interactions energy: -354.755 where: short stacking energy: -138.578 Base-Backbone interact. energy: 0.920 local terms energy: -147.660703 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -31.404 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -456.132750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.132750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.787742 (E_RNA) where: Base-Base interactions energy: -319.677 where: short stacking energy: -119.845 Base-Backbone interact. energy: -0.135 local terms energy: -141.976482 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -655.600230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.600230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.834236 (E_RNA) where: Base-Base interactions energy: -483.920 where: short stacking energy: -186.737 Base-Backbone interact. energy: -0.512 local terms energy: -171.402273 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: 0.234 (S_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: 190 Temperature: 0.950000 Total energy: -634.246055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.246055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.805347 (E_RNA) where: Base-Base interactions energy: -447.617 where: short stacking energy: -173.444 Base-Backbone interact. energy: -1.717 local terms energy: -185.472106 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 0.559 (S_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: 190 Temperature: 1.000000 Total energy: -631.173925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.173925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.724617 (E_RNA) where: Base-Base interactions energy: -452.610 where: short stacking energy: -168.472 Base-Backbone interact. energy: 0.604 local terms energy: -179.718486 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -42.859 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -584.546410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.546410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.673634 (E_RNA) where: Base-Base interactions energy: -422.914 where: short stacking energy: -160.543 Base-Backbone interact. energy: -0.483 local terms energy: -165.276059 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -572.324784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.324784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.680797 (E_RNA) where: Base-Base interactions energy: -414.393 where: short stacking energy: -150.567 Base-Backbone interact. energy: 0.488 local terms energy: -158.775756 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 0.356 (S_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: -532.477735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.477735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.877586 (E_RNA) where: Base-Base interactions energy: -377.357 where: short stacking energy: -146.211 Base-Backbone interact. energy: 0.162 local terms energy: -161.682658 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 6.400 (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: 190 Temperature: 1.200000 Total energy: -519.237228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.237228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.987449 (E_RNA) where: Base-Base interactions energy: -372.339 where: short stacking energy: -144.735 Base-Backbone interact. energy: -0.579 local terms energy: -153.068843 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 6.750 (S_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: 190 Temperature: 1.250000 Total energy: -528.182202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.182202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.585486 (E_RNA) where: Base-Base interactions energy: -372.038 where: short stacking energy: -150.124 Base-Backbone interact. energy: 0.398 local terms energy: -158.945838 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 2.403 (S_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: 190 Temperature: 1.300000 Total energy: -492.224658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.224658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.108763 (E_RNA) where: Base-Base interactions energy: -340.771 where: short stacking energy: -129.725 Base-Backbone interact. energy: -1.060 local terms energy: -152.277895 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -461.657923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.657923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.282606 (E_RNA) where: Base-Base interactions energy: -342.087 where: short stacking energy: -136.318 Base-Backbone interact. energy: -0.288 local terms energy: -121.907290 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -648.986227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.986227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.402425 (E_RNA) where: Base-Base interactions energy: -473.938 where: short stacking energy: -181.247 Base-Backbone interact. energy: -1.623 local terms energy: -173.841898 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -640.481945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.481945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.233145 (E_RNA) where: Base-Base interactions energy: -460.661 where: short stacking energy: -172.721 Base-Backbone interact. energy: -1.988 local terms energy: -178.583834 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.751 (S_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: 191 Temperature: 1.000000 Total energy: -623.982524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.982524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.999801 (E_RNA) where: Base-Base interactions energy: -443.272 where: short stacking energy: -175.687 Base-Backbone interact. energy: -0.830 local terms energy: -180.897896 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 1.017 (S_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: 191 Temperature: 1.050000 Total energy: -588.912116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.912116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.308763 (E_RNA) where: Base-Base interactions energy: -416.125 where: short stacking energy: -169.121 Base-Backbone interact. energy: -2.439 local terms energy: -172.745369 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: 2.397 (S_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: 191 Temperature: 1.100000 Total energy: -569.928268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.928268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.122218 (E_RNA) where: Base-Base interactions energy: -398.903 where: short stacking energy: -155.635 Base-Backbone interact. energy: -1.020 local terms energy: -174.199415 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 4.194 (S_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: -540.989509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.989509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.515782 (E_RNA) where: Base-Base interactions energy: -388.612 where: short stacking energy: -150.507 Base-Backbone interact. energy: -0.806 local terms energy: -153.098242 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -538.426006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.426006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.279401 (E_RNA) where: Base-Base interactions energy: -387.665 where: short stacking energy: -139.732 Base-Backbone interact. energy: -1.540 local terms energy: -151.074717 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -534.777613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.777613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.731838 (E_RNA) where: Base-Base interactions energy: -384.116 where: short stacking energy: -141.554 Base-Backbone interact. energy: 1.466 local terms energy: -153.080861 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -478.285669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.285669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.281636 (E_RNA) where: Base-Base interactions energy: -351.031 where: short stacking energy: -128.096 Base-Backbone interact. energy: 0.084 local terms energy: -131.335183 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -28.503 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -457.124920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.124920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.146486 (E_RNA) where: Base-Base interactions energy: -336.852 where: short stacking energy: -123.401 Base-Backbone interact. energy: -1.369 local terms energy: -129.925202 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: 11.022 (S_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: 192 Temperature: 0.900000 Total energy: -656.839162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.839162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.093356 (E_RNA) where: Base-Base interactions energy: -461.602 where: short stacking energy: -178.960 Base-Backbone interact. energy: -1.233 local terms energy: -194.258568 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -630.351487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.351487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.372302 (E_RNA) where: Base-Base interactions energy: -447.212 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.833 local terms energy: -183.326818 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 1.021 (S_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: 192 Temperature: 1.000000 Total energy: -628.334541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.334541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.647548 (E_RNA) where: Base-Base interactions energy: -456.980 where: short stacking energy: -164.784 Base-Backbone interact. energy: 1.124 local terms energy: -172.791280 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.313 (S_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: 192 Temperature: 1.050000 Total energy: -591.474749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.474749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.117220 (E_RNA) where: Base-Base interactions energy: -412.573 where: short stacking energy: -167.164 Base-Backbone interact. energy: -2.188 local terms energy: -177.356255 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 0.642 (S_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: 192 Temperature: 1.100000 Total energy: -564.844115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.844115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.100699 (E_RNA) where: Base-Base interactions energy: -405.912 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.790 local terms energy: -160.398793 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 2.257 (S_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: -543.797807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.797807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.608076 (E_RNA) where: Base-Base interactions energy: -387.415 where: short stacking energy: -159.132 Base-Backbone interact. energy: 1.507 local terms energy: -158.699494 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 0.810 (S_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: -541.775910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.775910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.303958 (E_RNA) where: Base-Base interactions energy: -376.909 where: short stacking energy: -139.274 Base-Backbone interact. energy: -1.173 local terms energy: -165.221764 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -31.393 Dist. restrs. and SS energy: 1.528 (S_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: 192 Temperature: 1.250000 Total energy: -538.391065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.391065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.645076 (E_RNA) where: Base-Base interactions energy: -389.761 where: short stacking energy: -132.109 Base-Backbone interact. energy: 0.570 local terms energy: -153.454406 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -472.102211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.102211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.061610 (E_RNA) where: Base-Base interactions energy: -344.084 where: short stacking energy: -132.976 Base-Backbone interact. energy: -0.864 local terms energy: -139.113851 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 11.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -474.725436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.725436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.391196 (E_RNA) where: Base-Base interactions energy: -333.172 where: short stacking energy: -132.234 Base-Backbone interact. energy: -0.575 local terms energy: -143.643558 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 2.666 (S_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: 193 Temperature: 0.900000 Total energy: -660.215474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.215474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.837164 (E_RNA) where: Base-Base interactions energy: -477.351 where: short stacking energy: -184.675 Base-Backbone interact. energy: -1.456 local terms energy: -182.029894 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -648.711863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.711863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.298998 (E_RNA) where: Base-Base interactions energy: -476.278 where: short stacking energy: -178.594 Base-Backbone interact. energy: -2.186 local terms energy: -170.834258 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.587 (S_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: 193 Temperature: 1.000000 Total energy: -615.876235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.876235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.577661 (E_RNA) where: Base-Base interactions energy: -445.910 where: short stacking energy: -161.921 Base-Backbone interact. energy: -1.936 local terms energy: -168.731613 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -573.086123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.086123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.823458 (E_RNA) where: Base-Base interactions energy: -413.399 where: short stacking energy: -155.860 Base-Backbone interact. energy: -0.183 local terms energy: -162.240564 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -573.632963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.632963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.786341 (E_RNA) where: Base-Base interactions energy: -410.023 where: short stacking energy: -160.387 Base-Backbone interact. energy: -1.111 local terms energy: -162.652148 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -551.874085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.874085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.840894 (E_RNA) where: Base-Base interactions energy: -391.547 where: short stacking energy: -148.532 Base-Backbone interact. energy: -0.822 local terms energy: -161.471271 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 1.967 (S_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: 193 Temperature: 1.200000 Total energy: -519.679618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.679618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.063518 (E_RNA) where: Base-Base interactions energy: -366.401 where: short stacking energy: -141.976 Base-Backbone interact. energy: -1.142 local terms energy: -153.521043 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 1.384 (S_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: 193 Temperature: 1.250000 Total energy: -520.876966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.876966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.404046 (E_RNA) where: Base-Base interactions energy: -376.954 where: short stacking energy: -143.149 Base-Backbone interact. energy: -0.647 local terms energy: -147.803416 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -446.741349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.741349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.098911 (E_RNA) where: Base-Base interactions energy: -314.929 where: short stacking energy: -132.489 Base-Backbone interact. energy: -0.399 local terms energy: -136.771515 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -468.513291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.513291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.127113 (E_RNA) where: Base-Base interactions energy: -326.712 where: short stacking energy: -123.707 Base-Backbone interact. energy: -0.646 local terms energy: -144.769224 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -30.339 Dist. restrs. and SS energy: 3.614 (S_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: 194 Temperature: 0.900000 Total energy: -661.370997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.370997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.239768 (E_RNA) where: Base-Base interactions energy: -476.471 where: short stacking energy: -188.805 Base-Backbone interact. energy: -0.689 local terms energy: -185.080106 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -658.616861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.616861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.207151 (E_RNA) where: Base-Base interactions energy: -478.251 where: short stacking energy: -188.660 Base-Backbone interact. energy: -1.972 local terms energy: -178.984155 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 0.590 (S_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: 194 Temperature: 1.000000 Total energy: -629.870854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.870854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.790349 (E_RNA) where: Base-Base interactions energy: -455.522 where: short stacking energy: -174.144 Base-Backbone interact. energy: -1.206 local terms energy: -174.061916 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -580.195285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.195285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.810772 (E_RNA) where: Base-Base interactions energy: -407.060 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.590 local terms energy: -174.160732 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -549.054732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.054732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.711984 (E_RNA) where: Base-Base interactions energy: -393.110 where: short stacking energy: -154.563 Base-Backbone interact. energy: 0.093 local terms energy: -156.695043 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 0.657 (S_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: 194 Temperature: 1.150000 Total energy: -568.603654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.603654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.399332 (E_RNA) where: Base-Base interactions energy: -404.573 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.877 local terms energy: -163.949445 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -521.569050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.569050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.356296 (E_RNA) where: Base-Base interactions energy: -382.410 where: short stacking energy: -154.112 Base-Backbone interact. energy: -0.888 local terms energy: -140.057763 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 1.787 (S_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: 194 Temperature: 1.250000 Total energy: -538.838300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.838300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.861448 (E_RNA) where: Base-Base interactions energy: -400.212 where: short stacking energy: -144.858 Base-Backbone interact. energy: 2.770 local terms energy: -142.419564 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -31.736 Dist. restrs. and SS energy: 1.023 (S_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: 194 Temperature: 1.300000 Total energy: -513.768162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.768162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.383414 (E_RNA) where: Base-Base interactions energy: -377.074 where: short stacking energy: -152.071 Base-Backbone interact. energy: -0.770 local terms energy: -140.540373 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -435.731226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.731226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.604620 (E_RNA) where: Base-Base interactions energy: -303.492 where: short stacking energy: -120.454 Base-Backbone interact. energy: 1.458 local terms energy: -143.571456 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 9.873 (S_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: 195 Temperature: 0.900000 Total energy: -654.159962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.159962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.944466 (E_RNA) where: Base-Base interactions energy: -471.589 where: short stacking energy: -178.567 Base-Backbone interact. energy: 2.133 local terms energy: -185.488218 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 0.785 (S_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: 195 Temperature: 0.950000 Total energy: -637.096355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.096355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.528075 (E_RNA) where: Base-Base interactions energy: -454.511 where: short stacking energy: -172.533 Base-Backbone interact. energy: -2.376 local terms energy: -183.641217 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -624.823928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.823928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.552833 (E_RNA) where: Base-Base interactions energy: -448.158 where: short stacking energy: -172.988 Base-Backbone interact. energy: -1.162 local terms energy: -176.232106 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -568.365703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.365703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.951182 (E_RNA) where: Base-Base interactions energy: -401.518 where: short stacking energy: -152.413 Base-Backbone interact. energy: -1.098 local terms energy: -166.335402 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -564.254348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.254348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.135201 (E_RNA) where: Base-Base interactions energy: -411.304 where: short stacking energy: -158.132 Base-Backbone interact. energy: -1.025 local terms energy: -153.805578 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 1.881 (S_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: 195 Temperature: 1.150000 Total energy: -555.944113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.944113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.344559 (E_RNA) where: Base-Base interactions energy: -400.813 where: short stacking energy: -151.626 Base-Backbone interact. energy: -0.346 local terms energy: -155.186037 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 0.400 (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: 195 Temperature: 1.200000 Total energy: -523.605138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.605138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.907669 (E_RNA) where: Base-Base interactions energy: -387.021 where: short stacking energy: -157.984 Base-Backbone interact. energy: 2.781 local terms energy: -140.667277 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 1.303 (S_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: 195 Temperature: 1.250000 Total energy: -560.293579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.293579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.904059 (E_RNA) where: Base-Base interactions energy: -403.975 where: short stacking energy: -157.937 Base-Backbone interact. energy: 1.854 local terms energy: -158.782718 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.610 (S_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: 195 Temperature: 1.300000 Total energy: -493.566264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.566264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.981042 (E_RNA) where: Base-Base interactions energy: -357.669 where: short stacking energy: -154.088 Base-Backbone interact. energy: -0.552 local terms energy: -137.759798 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -389.691502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.691502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.951718 (E_RNA) where: Base-Base interactions energy: -287.630 where: short stacking energy: -96.417 Base-Backbone interact. energy: 2.450 local terms energy: -119.771126 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -14.248 Dist. restrs. and SS energy: 15.260 (S_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: 196 Temperature: 0.900000 Total energy: -666.963552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.963552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.215557 (E_RNA) where: Base-Base interactions energy: -494.981 where: short stacking energy: -179.722 Base-Backbone interact. energy: -0.012 local terms energy: -172.222675 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.252 (S_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: 196 Temperature: 0.950000 Total energy: -638.488033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.488033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.560826 (E_RNA) where: Base-Base interactions energy: -461.227 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.574 local terms energy: -176.759709 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 0.073 (S_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: 196 Temperature: 1.000000 Total energy: -576.722214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.722214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.643982 (E_RNA) where: Base-Base interactions energy: -410.198 where: short stacking energy: -146.444 Base-Backbone interact. energy: 2.510 local terms energy: -169.955063 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -599.307364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.307364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.233839 (E_RNA) where: Base-Base interactions energy: -430.447 where: short stacking energy: -160.659 Base-Backbone interact. energy: -1.125 local terms energy: -168.661134 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -561.001630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.001630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.443210 (E_RNA) where: Base-Base interactions energy: -393.476 where: short stacking energy: -148.343 Base-Backbone interact. energy: 0.307 local terms energy: -170.273472 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 2.442 (S_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: 196 Temperature: 1.150000 Total energy: -554.868490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.868490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.148169 (E_RNA) where: Base-Base interactions energy: -402.141 where: short stacking energy: -158.908 Base-Backbone interact. energy: -0.854 local terms energy: -155.153943 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -550.877581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.877581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.807531 (E_RNA) where: Base-Base interactions energy: -399.928 where: short stacking energy: -156.850 Base-Backbone interact. energy: -0.548 local terms energy: -153.332248 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -516.076584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.076584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.383538 (E_RNA) where: Base-Base interactions energy: -365.927 where: short stacking energy: -137.570 Base-Backbone interact. energy: 0.663 local terms energy: -152.118970 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -490.829839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.829839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.695383 (E_RNA) where: Base-Base interactions energy: -355.740 where: short stacking energy: -135.578 Base-Backbone interact. energy: -0.377 local terms energy: -135.578169 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -29.790 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -408.814814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.814814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.564789 (E_RNA) where: Base-Base interactions energy: -294.762 where: short stacking energy: -100.080 Base-Backbone interact. energy: -0.478 local terms energy: -127.325310 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -14.027 Dist. restrs. and SS energy: 13.750 (S_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: 197 Temperature: 0.900000 Total energy: -647.530676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.530676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.432024 (E_RNA) where: Base-Base interactions energy: -463.727 where: short stacking energy: -180.462 Base-Backbone interact. energy: -0.515 local terms energy: -184.190894 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 0.901 (S_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: -647.094217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.094217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.004153 (E_RNA) where: Base-Base interactions energy: -477.206 where: short stacking energy: -177.708 Base-Backbone interact. energy: -1.512 local terms energy: -169.286415 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 0.910 (S_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: 197 Temperature: 1.000000 Total energy: -595.515136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.515136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.255089 (E_RNA) where: Base-Base interactions energy: -417.537 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.762 local terms energy: -177.955953 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -605.902829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.902829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.987457 (E_RNA) where: Base-Base interactions energy: -437.450 where: short stacking energy: -167.664 Base-Backbone interact. energy: -1.012 local terms energy: -168.525733 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -572.260679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.260679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.578910 (E_RNA) where: Base-Base interactions energy: -399.824 where: short stacking energy: -151.153 Base-Backbone interact. energy: -0.796 local terms energy: -171.959403 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -560.060695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.060695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.996816 (E_RNA) where: Base-Base interactions energy: -399.071 where: short stacking energy: -158.609 Base-Backbone interact. energy: -1.289 local terms energy: -163.636966 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 3.936 (S_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: 197 Temperature: 1.200000 Total energy: -527.463296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.463296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.941089 (E_RNA) where: Base-Base interactions energy: -383.329 where: short stacking energy: -156.762 Base-Backbone interact. energy: 4.533 local terms energy: -153.144316 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -488.345923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.345923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.740537 (E_RNA) where: Base-Base interactions energy: -351.114 where: short stacking energy: -136.432 Base-Backbone interact. energy: -0.863 local terms energy: -139.762847 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -30.126 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -506.361918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.361918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.687391 (E_RNA) where: Base-Base interactions energy: -374.086 where: short stacking energy: -135.109 Base-Backbone interact. energy: 3.255 local terms energy: -138.856275 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -30.029 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -406.393899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.393899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.743149 (E_RNA) where: Base-Base interactions energy: -287.088 where: short stacking energy: -103.656 Base-Backbone interact. energy: 0.473 local terms energy: -128.128372 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 8.349 (S_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: 198 Temperature: 0.900000 Total energy: -649.501322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.501322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.738742 (E_RNA) where: Base-Base interactions energy: -475.944 where: short stacking energy: -176.343 Base-Backbone interact. energy: 0.293 local terms energy: -174.087561 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -646.577429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.577429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.304973 (E_RNA) where: Base-Base interactions energy: -470.572 where: short stacking energy: -177.013 Base-Backbone interact. energy: -1.090 local terms energy: -175.643373 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -633.101798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.101798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.998857 (E_RNA) where: Base-Base interactions energy: -454.438 where: short stacking energy: -177.565 Base-Backbone interact. energy: 0.321 local terms energy: -179.881839 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.897 (S_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: 198 Temperature: 1.050000 Total energy: -584.838979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.838979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.555620 (E_RNA) where: Base-Base interactions energy: -419.794 where: short stacking energy: -163.077 Base-Backbone interact. energy: 0.336 local terms energy: -166.097277 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 0.717 (S_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: 198 Temperature: 1.100000 Total energy: -574.333614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.333614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.504568 (E_RNA) where: Base-Base interactions energy: -406.478 where: short stacking energy: -150.112 Base-Backbone interact. energy: -1.019 local terms energy: -169.007873 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 2.171 (S_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: 198 Temperature: 1.150000 Total energy: -563.628113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.628113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.600313 (E_RNA) where: Base-Base interactions energy: -410.630 where: short stacking energy: -161.279 Base-Backbone interact. energy: 0.526 local terms energy: -154.496716 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 0.972 (S_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: 198 Temperature: 1.200000 Total energy: -525.606950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.606950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.304613 (E_RNA) where: Base-Base interactions energy: -376.618 where: short stacking energy: -139.749 Base-Backbone interact. energy: -1.456 local terms energy: -148.230780 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 0.698 (S_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: -518.551016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.551016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.665486 (E_RNA) where: Base-Base interactions energy: -379.100 where: short stacking energy: -148.053 Base-Backbone interact. energy: -0.639 local terms energy: -145.926541 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 7.114 (S_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: 198 Temperature: 1.300000 Total energy: -517.843696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.843696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.406728 (E_RNA) where: Base-Base interactions energy: -362.823 where: short stacking energy: -129.576 Base-Backbone interact. energy: -1.933 local terms energy: -155.650391 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -418.225647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.225647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.268103 (E_RNA) where: Base-Base interactions energy: -297.322 where: short stacking energy: -114.491 Base-Backbone interact. energy: -2.184 local terms energy: -123.762116 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -17.715 Dist. restrs. and SS energy: 5.042 (S_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: 199 Temperature: 0.900000 Total energy: -654.335122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.335122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.477101 (E_RNA) where: Base-Base interactions energy: -476.043 where: short stacking energy: -174.272 Base-Backbone interact. energy: -0.768 local terms energy: -177.665369 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -42.987 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -638.260159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.260159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.736162 (E_RNA) where: Base-Base interactions energy: -459.964 where: short stacking energy: -167.680 Base-Backbone interact. energy: -1.390 local terms energy: -177.382441 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -643.274255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.274255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.594555 (E_RNA) where: Base-Base interactions energy: -472.501 where: short stacking energy: -178.457 Base-Backbone interact. energy: -0.954 local terms energy: -170.139364 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 0.320 (S_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: 199 Temperature: 1.050000 Total energy: -607.882251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.882251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.295683 (E_RNA) where: Base-Base interactions energy: -426.668 where: short stacking energy: -160.065 Base-Backbone interact. energy: 0.151 local terms energy: -181.778815 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.413 (S_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: 199 Temperature: 1.100000 Total energy: -593.117024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.117024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.042931 (E_RNA) where: Base-Base interactions energy: -427.020 where: short stacking energy: -154.951 Base-Backbone interact. energy: -0.633 local terms energy: -167.389387 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 1.926 (S_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: 199 Temperature: 1.150000 Total energy: -569.298300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.298300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.915240 (E_RNA) where: Base-Base interactions energy: -409.894 where: short stacking energy: -156.327 Base-Backbone interact. energy: -0.321 local terms energy: -159.699369 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -524.380648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.380648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.127436 (E_RNA) where: Base-Base interactions energy: -363.765 where: short stacking energy: -150.708 Base-Backbone interact. energy: -1.350 local terms energy: -161.012871 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 1.747 (S_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: 199 Temperature: 1.250000 Total energy: -530.501287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.501287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.040123 (E_RNA) where: Base-Base interactions energy: -378.913 where: short stacking energy: -146.958 Base-Backbone interact. energy: -1.654 local terms energy: -154.472807 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 4.539 (S_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: -513.232464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.232464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.239780 (E_RNA) where: Base-Base interactions energy: -371.287 where: short stacking energy: -145.563 Base-Backbone interact. energy: -0.527 local terms energy: -145.425339 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -402.442774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.442774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.827223 (E_RNA) where: Base-Base interactions energy: -282.006 where: short stacking energy: -104.346 Base-Backbone interact. energy: 0.512 local terms energy: -128.333844 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -17.227 Dist. restrs. and SS energy: 7.384 (S_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: 200 Temperature: 0.900000 Total energy: -647.000190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.000190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.061007 (E_RNA) where: Base-Base interactions energy: -470.668 where: short stacking energy: -172.111 Base-Backbone interact. energy: -1.396 local terms energy: -175.996754 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -634.088211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.088211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.426052 (E_RNA) where: Base-Base interactions energy: -456.867 where: short stacking energy: -163.337 Base-Backbone interact. energy: 0.230 local terms energy: -178.789758 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 1.338 (S_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: -622.400508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.400508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.694498 (E_RNA) where: Base-Base interactions energy: -449.100 where: short stacking energy: -168.347 Base-Backbone interact. energy: -1.181 local terms energy: -172.413859 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: 0.294 (S_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: 200 Temperature: 1.050000 Total energy: -588.776103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.776103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.050165 (E_RNA) where: Base-Base interactions energy: -408.723 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.385 local terms energy: -180.941824 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -563.791076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.791076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.597654 (E_RNA) where: Base-Base interactions energy: -403.474 where: short stacking energy: -155.033 Base-Backbone interact. energy: -1.012 local terms energy: -160.111335 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -578.101001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.101001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.204470 (E_RNA) where: Base-Base interactions energy: -420.331 where: short stacking energy: -151.325 Base-Backbone interact. energy: 0.615 local terms energy: -160.487964 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 2.103 (S_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: 200 Temperature: 1.200000 Total energy: -511.413501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.413501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.244075 (E_RNA) where: Base-Base interactions energy: -367.223 where: short stacking energy: -134.111 Base-Backbone interact. energy: -0.190 local terms energy: -148.831275 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -532.331594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.331594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.865476 (E_RNA) where: Base-Base interactions energy: -393.769 where: short stacking energy: -147.357 Base-Backbone interact. energy: -0.808 local terms energy: -138.288258 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -512.972405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.972405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.523604 (E_RNA) where: Base-Base interactions energy: -388.335 where: short stacking energy: -144.697 Base-Backbone interact. energy: 0.454 local terms energy: -128.642591 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -403.420465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.420465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.875573 (E_RNA) where: Base-Base interactions energy: -295.503 where: short stacking energy: -106.312 Base-Backbone interact. energy: -1.469 local terms energy: -119.903940 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 13.455 (S_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: 201 Temperature: 0.900000 Total energy: -650.237889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.237889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.418786 (E_RNA) where: Base-Base interactions energy: -479.279 where: short stacking energy: -182.817 Base-Backbone interact. energy: -1.930 local terms energy: -169.209524 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -622.190348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.190348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.985152 (E_RNA) where: Base-Base interactions energy: -445.381 where: short stacking energy: -162.793 Base-Backbone interact. energy: -1.417 local terms energy: -176.187346 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 0.795 (S_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: -622.581952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.581952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.081416 (E_RNA) where: Base-Base interactions energy: -429.000 where: short stacking energy: -159.839 Base-Backbone interact. energy: -1.678 local terms energy: -192.403908 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.499 (S_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: 201 Temperature: 1.050000 Total energy: -568.126480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.126480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.166308 (E_RNA) where: Base-Base interactions energy: -408.791 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.604 local terms energy: -161.771666 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -585.770721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.770721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.062132 (E_RNA) where: Base-Base interactions energy: -418.470 where: short stacking energy: -172.224 Base-Backbone interact. energy: -1.127 local terms energy: -167.465685 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -555.699575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.699575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.358121 (E_RNA) where: Base-Base interactions energy: -391.447 where: short stacking energy: -147.084 Base-Backbone interact. energy: -1.209 local terms energy: -165.701805 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 2.659 (S_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: 201 Temperature: 1.200000 Total energy: -499.705091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.705091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.933058 (E_RNA) where: Base-Base interactions energy: -344.050 where: short stacking energy: -134.029 Base-Backbone interact. energy: -0.259 local terms energy: -159.624453 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -516.732017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.732017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.249723 (E_RNA) where: Base-Base interactions energy: -364.904 where: short stacking energy: -138.363 Base-Backbone interact. energy: -2.406 local terms energy: -151.939730 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -494.667647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.667647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.801351 (E_RNA) where: Base-Base interactions energy: -364.293 where: short stacking energy: -138.049 Base-Backbone interact. energy: -0.160 local terms energy: -134.347882 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -425.150439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.150439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.332157 (E_RNA) where: Base-Base interactions energy: -309.370 where: short stacking energy: -122.585 Base-Backbone interact. energy: -3.151 local terms energy: -124.810637 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: 12.182 (S_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: 202 Temperature: 0.900000 Total energy: -648.446160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.446160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.145366 (E_RNA) where: Base-Base interactions energy: -469.588 where: short stacking energy: -176.588 Base-Backbone interact. energy: 0.030 local terms energy: -179.587610 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -634.227030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.227030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.692140 (E_RNA) where: Base-Base interactions energy: -462.872 where: short stacking energy: -170.835 Base-Backbone interact. energy: -0.660 local terms energy: -171.160740 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 0.465 (S_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: 202 Temperature: 1.000000 Total energy: -620.301107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.301107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.106401 (E_RNA) where: Base-Base interactions energy: -440.228 where: short stacking energy: -158.728 Base-Backbone interact. energy: -0.952 local terms energy: -179.927218 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 0.805 (S_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: 202 Temperature: 1.050000 Total energy: -593.109705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.109705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.526859 (E_RNA) where: Base-Base interactions energy: -433.394 where: short stacking energy: -169.962 Base-Backbone interact. energy: -0.954 local terms energy: -160.178744 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 1.417 (S_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: 202 Temperature: 1.100000 Total energy: -569.413512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.413512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.388968 (E_RNA) where: Base-Base interactions energy: -409.806 where: short stacking energy: -160.983 Base-Backbone interact. energy: 0.127 local terms energy: -160.710236 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 0.975 (S_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: 202 Temperature: 1.150000 Total energy: -560.198153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.198153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.379413 (E_RNA) where: Base-Base interactions energy: -400.516 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.937 local terms energy: -159.926247 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -529.885686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.885686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.190841 (E_RNA) where: Base-Base interactions energy: -381.113 where: short stacking energy: -138.985 Base-Backbone interact. energy: 2.120 local terms energy: -153.196972 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 2.305 (S_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: 202 Temperature: 1.250000 Total energy: -484.202479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.202479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.949017 (E_RNA) where: Base-Base interactions energy: -356.499 where: short stacking energy: -137.440 Base-Backbone interact. energy: -1.035 local terms energy: -129.415335 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -486.956068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.956068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.343649 (E_RNA) where: Base-Base interactions energy: -342.954 where: short stacking energy: -130.306 Base-Backbone interact. energy: -0.375 local terms energy: -145.014760 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -418.077525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.077525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.698837 (E_RNA) where: Base-Base interactions energy: -307.630 where: short stacking energy: -121.613 Base-Backbone interact. energy: -0.114 local terms energy: -119.955208 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: 9.621 (S_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: 203 Temperature: 0.900000 Total energy: -647.638165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.638165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.314929 (E_RNA) where: Base-Base interactions energy: -465.839 where: short stacking energy: -169.477 Base-Backbone interact. energy: 1.602 local terms energy: -184.077909 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -639.818183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.818183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.396507 (E_RNA) where: Base-Base interactions energy: -460.187 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.679 local terms energy: -179.530624 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 0.578 (S_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: 203 Temperature: 1.000000 Total energy: -630.658385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.658385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.297349 (E_RNA) where: Base-Base interactions energy: -455.128 where: short stacking energy: -175.965 Base-Backbone interact. energy: -1.877 local terms energy: -174.292386 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -604.163423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.163423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.647671 (E_RNA) where: Base-Base interactions energy: -433.852 where: short stacking energy: -165.908 Base-Backbone interact. energy: -2.174 local terms energy: -169.621504 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 1.484 (S_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: 203 Temperature: 1.100000 Total energy: -566.586062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.586062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.094515 (E_RNA) where: Base-Base interactions energy: -399.896 where: short stacking energy: -151.956 Base-Backbone interact. energy: -1.970 local terms energy: -166.227968 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -551.972940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.972940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.448933 (E_RNA) where: Base-Base interactions energy: -404.754 where: short stacking energy: -159.824 Base-Backbone interact. energy: 0.017 local terms energy: -148.711390 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 1.476 (S_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: 203 Temperature: 1.200000 Total energy: -547.996669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.996669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.853642 (E_RNA) where: Base-Base interactions energy: -385.235 where: short stacking energy: -151.976 Base-Backbone interact. energy: -1.085 local terms energy: -162.533587 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -487.046884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.046884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.945971 (E_RNA) where: Base-Base interactions energy: -350.682 where: short stacking energy: -136.758 Base-Backbone interact. energy: -0.657 local terms energy: -142.606991 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 6.899 (S_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: 203 Temperature: 1.300000 Total energy: -470.580321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.580321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.966001 (E_RNA) where: Base-Base interactions energy: -325.736 where: short stacking energy: -119.535 Base-Backbone interact. energy: -0.965 local terms energy: -147.264418 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -440.855779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.855779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.289419 (E_RNA) where: Base-Base interactions energy: -303.692 where: short stacking energy: -127.629 Base-Backbone interact. energy: 0.350 local terms energy: -147.947228 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 10.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -655.027245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.027245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.324405 (E_RNA) where: Base-Base interactions energy: -474.797 where: short stacking energy: -178.035 Base-Backbone interact. energy: -2.469 local terms energy: -178.058356 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 0.297 (S_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: 204 Temperature: 0.950000 Total energy: -635.596814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.596814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.185510 (E_RNA) where: Base-Base interactions energy: -460.015 where: short stacking energy: -178.290 Base-Backbone interact. energy: -0.857 local terms energy: -175.312992 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 0.589 (S_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: 204 Temperature: 1.000000 Total energy: -637.829500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.829500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.509687 (E_RNA) where: Base-Base interactions energy: -464.648 where: short stacking energy: -177.658 Base-Backbone interact. energy: 2.553 local terms energy: -176.415481 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -618.430636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.430636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.938122 (E_RNA) where: Base-Base interactions energy: -457.134 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.054 local terms energy: -161.749657 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 0.507 (S_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: 204 Temperature: 1.100000 Total energy: -582.385434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.385434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.063549 (E_RNA) where: Base-Base interactions energy: -420.021 where: short stacking energy: -165.900 Base-Backbone interact. energy: -1.002 local terms energy: -162.041228 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -558.949610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.949610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.331405 (E_RNA) where: Base-Base interactions energy: -406.880 where: short stacking energy: -162.001 Base-Backbone interact. energy: 2.827 local terms energy: -157.278505 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -537.699354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.699354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.974901 (E_RNA) where: Base-Base interactions energy: -384.438 where: short stacking energy: -152.681 Base-Backbone interact. energy: 0.720 local terms energy: -155.256960 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -482.054874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.054874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.218947 (E_RNA) where: Base-Base interactions energy: -366.412 where: short stacking energy: -137.148 Base-Backbone interact. energy: -1.414 local terms energy: -116.393706 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -31.557 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -455.755497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.755497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.399449 (E_RNA) where: Base-Base interactions energy: -322.031 where: short stacking energy: -126.357 Base-Backbone interact. energy: -1.036 local terms energy: -139.332422 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -27.291 Dist. restrs. and SS energy: 6.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -479.735634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.735634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.475772 (E_RNA) where: Base-Base interactions energy: -352.914 where: short stacking energy: -128.497 Base-Backbone interact. energy: -0.605 local terms energy: -127.956608 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -639.881191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.881191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.635791 (E_RNA) where: Base-Base interactions energy: -463.310 where: short stacking energy: -180.320 Base-Backbone interact. energy: -2.040 local terms energy: -175.285945 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -636.262082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.262082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.508401 (E_RNA) where: Base-Base interactions energy: -463.161 where: short stacking energy: -180.435 Base-Backbone interact. energy: -0.540 local terms energy: -175.807378 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: 3.246 (S_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: 205 Temperature: 1.000000 Total energy: -622.711233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.711233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.382306 (E_RNA) where: Base-Base interactions energy: -446.804 where: short stacking energy: -164.976 Base-Backbone interact. energy: -2.098 local terms energy: -174.481047 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -606.722967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.722967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.615297 (E_RNA) where: Base-Base interactions energy: -444.189 where: short stacking energy: -157.115 Base-Backbone interact. energy: -0.739 local terms energy: -162.686671 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.892 (S_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: 205 Temperature: 1.100000 Total energy: -572.402612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.402612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.713143 (E_RNA) where: Base-Base interactions energy: -409.174 where: short stacking energy: -164.142 Base-Backbone interact. energy: -1.699 local terms energy: -163.839851 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 2.311 (S_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: 205 Temperature: 1.150000 Total energy: -557.124708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.124708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.949218 (E_RNA) where: Base-Base interactions energy: -406.566 where: short stacking energy: -151.629 Base-Backbone interact. energy: 0.410 local terms energy: -151.793718 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -524.232089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.232089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.773791 (E_RNA) where: Base-Base interactions energy: -368.363 where: short stacking energy: -139.450 Base-Backbone interact. energy: -1.432 local terms energy: -154.978447 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -473.832833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.832833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.291883 (E_RNA) where: Base-Base interactions energy: -324.424 where: short stacking energy: -114.337 Base-Backbone interact. energy: 0.218 local terms energy: -155.085680 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 5.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -455.898333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.898333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.898336 (E_RNA) where: Base-Base interactions energy: -331.855 where: short stacking energy: -130.327 Base-Backbone interact. energy: -1.955 local terms energy: -129.088159 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: 7.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -485.654261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.654261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.327747 (E_RNA) where: Base-Base interactions energy: -346.980 where: short stacking energy: -128.586 Base-Backbone interact. energy: -1.085 local terms energy: -138.262131 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -648.723803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.723803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.395752 (E_RNA) where: Base-Base interactions energy: -460.282 where: short stacking energy: -172.761 Base-Backbone interact. energy: -0.644 local terms energy: -188.470220 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -642.123654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.123654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.743047 (E_RNA) where: Base-Base interactions energy: -468.606 where: short stacking energy: -177.423 Base-Backbone interact. energy: -0.333 local terms energy: -173.804679 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 0.619 (S_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: 206 Temperature: 1.000000 Total energy: -620.816653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.816653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.080095 (E_RNA) where: Base-Base interactions energy: -445.470 where: short stacking energy: -158.733 Base-Backbone interact. energy: -1.971 local terms energy: -173.638552 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. 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: -566.736911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.736911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.371582 (E_RNA) where: Base-Base interactions energy: -425.365 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.598 local terms energy: -146.408434 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 5.635 (S_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: 206 Temperature: 1.100000 Total energy: -577.617614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.617614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.577940 (E_RNA) where: Base-Base interactions energy: -413.406 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.732 local terms energy: -164.440101 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -561.642444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.642444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.232597 (E_RNA) where: Base-Base interactions energy: -399.097 where: short stacking energy: -153.866 Base-Backbone interact. energy: 0.790 local terms energy: -163.925052 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -515.672943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.672943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.991766 (E_RNA) where: Base-Base interactions energy: -368.552 where: short stacking energy: -139.771 Base-Backbone interact. energy: 0.514 local terms energy: -148.953987 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -479.975842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.975842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.756138 (E_RNA) where: Base-Base interactions energy: -347.050 where: short stacking energy: -133.501 Base-Backbone interact. energy: -1.077 local terms energy: -133.628994 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 1.780 (S_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: 206 Temperature: 1.300000 Total energy: -471.389853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.389853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.326667 (E_RNA) where: Base-Base interactions energy: -333.487 where: short stacking energy: -128.459 Base-Backbone interact. energy: -0.663 local terms energy: -139.177150 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -30.330 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -445.539794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.539794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.216178 (E_RNA) where: Base-Base interactions energy: -321.989 where: short stacking energy: -120.105 Base-Backbone interact. energy: -1.998 local terms energy: -127.229023 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -646.420454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.420454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.949200 (E_RNA) where: Base-Base interactions energy: -474.377 where: short stacking energy: -177.670 Base-Backbone interact. energy: -1.071 local terms energy: -171.500839 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: 0.529 (S_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: 207 Temperature: 0.950000 Total energy: -612.750131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.750131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.707858 (E_RNA) where: Base-Base interactions energy: -432.853 where: short stacking energy: -166.607 Base-Backbone interact. energy: 0.277 local terms energy: -181.131605 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 0.958 (S_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: 207 Temperature: 1.000000 Total energy: -628.990360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.990360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.166285 (E_RNA) where: Base-Base interactions energy: -452.136 where: short stacking energy: -171.157 Base-Backbone interact. energy: -1.338 local terms energy: -176.692964 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -632.573435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.573435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.899816 (E_RNA) where: Base-Base interactions energy: -445.540 where: short stacking energy: -175.157 Base-Backbone interact. energy: -1.237 local terms energy: -186.122618 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 0.326 (S_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: 207 Temperature: 1.100000 Total energy: -584.208858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.208858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.003600 (E_RNA) where: Base-Base interactions energy: -411.413 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.411 local terms energy: -173.179534 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.795 (S_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: 207 Temperature: 1.150000 Total energy: -562.502621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.502621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.618996 (E_RNA) where: Base-Base interactions energy: -403.798 where: short stacking energy: -151.105 Base-Backbone interact. energy: -0.879 local terms energy: -159.942214 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -538.081012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.081012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.806408 (E_RNA) where: Base-Base interactions energy: -392.190 where: short stacking energy: -154.432 Base-Backbone interact. energy: -0.382 local terms energy: -148.234666 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -463.590874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.590874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.384737 (E_RNA) where: Base-Base interactions energy: -327.230 where: short stacking energy: -122.950 Base-Backbone interact. energy: 0.314 local terms energy: -140.469514 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 3.794 (S_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: 207 Temperature: 1.300000 Total energy: -465.191816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.191816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.106217 (E_RNA) where: Base-Base interactions energy: -331.403 where: short stacking energy: -130.367 Base-Backbone interact. energy: -0.941 local terms energy: -137.762134 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -453.854960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.854960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.495568 (E_RNA) where: Base-Base interactions energy: -328.797 where: short stacking energy: -136.434 Base-Backbone interact. energy: -1.823 local terms energy: -130.875930 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 7.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -652.938697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.938697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.884493 (E_RNA) where: Base-Base interactions energy: -478.097 where: short stacking energy: -173.065 Base-Backbone interact. energy: -1.845 local terms energy: -173.942307 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 0.946 (S_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: 208 Temperature: 0.950000 Total energy: -611.669454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.669454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.418544 (E_RNA) where: Base-Base interactions energy: -438.378 where: short stacking energy: -165.658 Base-Backbone interact. energy: -1.330 local terms energy: -172.710302 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 0.749 (S_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: 208 Temperature: 1.000000 Total energy: -621.186431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.186431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.840864 (E_RNA) where: Base-Base interactions energy: -451.064 where: short stacking energy: -182.284 Base-Backbone interact. energy: 1.556 local terms energy: -172.332914 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -621.506130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.506130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.491675 (E_RNA) where: Base-Base interactions energy: -458.445 where: short stacking energy: -176.110 Base-Backbone interact. energy: -1.706 local terms energy: -162.340628 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -580.486506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.486506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.851948 (E_RNA) where: Base-Base interactions energy: -412.000 where: short stacking energy: -163.260 Base-Backbone interact. energy: 1.801 local terms energy: -172.653154 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 2.365 (S_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: 208 Temperature: 1.150000 Total energy: -576.426878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.426878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.988445 (E_RNA) where: Base-Base interactions energy: -409.481 where: short stacking energy: -163.030 Base-Backbone interact. energy: -0.574 local terms energy: -167.933766 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -44.424 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -526.019048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.019048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.157648 (E_RNA) where: Base-Base interactions energy: -373.503 where: short stacking energy: -135.495 Base-Backbone interact. energy: -1.240 local terms energy: -153.414849 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -473.463814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.463814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.217411 (E_RNA) where: Base-Base interactions energy: -334.581 where: short stacking energy: -128.505 Base-Backbone interact. energy: -0.880 local terms energy: -143.756407 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -431.469247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.469247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.484250 (E_RNA) where: Base-Base interactions energy: -314.670 where: short stacking energy: -129.486 Base-Backbone interact. energy: 6.402 local terms energy: -135.216546 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 12.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -448.825738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.825738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.955007 (E_RNA) where: Base-Base interactions energy: -316.492 where: short stacking energy: -119.541 Base-Backbone interact. energy: -2.045 local terms energy: -134.418426 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -641.906095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.906095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.125103 (E_RNA) where: Base-Base interactions energy: -459.470 where: short stacking energy: -178.858 Base-Backbone interact. energy: 0.122 local terms energy: -183.777956 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -648.717310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.717310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.972040 (E_RNA) where: Base-Base interactions energy: -466.188 where: short stacking energy: -182.285 Base-Backbone interact. energy: -2.060 local terms energy: -180.723832 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.255 (S_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: -609.487210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.487210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.283259 (E_RNA) where: Base-Base interactions energy: -441.813 where: short stacking energy: -171.641 Base-Backbone interact. energy: -1.202 local terms energy: -167.267461 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -624.254758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.254758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.747227 (E_RNA) where: Base-Base interactions energy: -448.080 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.955 local terms energy: -175.712254 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -580.475423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.475423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.549864 (E_RNA) where: Base-Base interactions energy: -416.287 where: short stacking energy: -163.317 Base-Backbone interact. energy: -1.068 local terms energy: -164.194759 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 1.074 (S_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: -562.117719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.117719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.640178 (E_RNA) where: Base-Base interactions energy: -406.114 where: short stacking energy: -152.450 Base-Backbone interact. energy: -1.152 local terms energy: -155.374007 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -534.680581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.680581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.556378 (E_RNA) where: Base-Base interactions energy: -387.620 where: short stacking energy: -148.383 Base-Backbone interact. energy: -0.521 local terms energy: -151.415067 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -480.442918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.442918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.510580 (E_RNA) where: Base-Base interactions energy: -337.835 where: short stacking energy: -134.506 Base-Backbone interact. energy: 0.888 local terms energy: -149.563460 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 6.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -476.704042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.704042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.686039 (E_RNA) where: Base-Base interactions energy: -343.633 where: short stacking energy: -122.765 Base-Backbone interact. energy: -1.903 local terms energy: -134.150103 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -482.206681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.206681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.809575 (E_RNA) where: Base-Base interactions energy: -353.592 where: short stacking energy: -134.906 Base-Backbone interact. energy: 1.117 local terms energy: -136.334619 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 6.603 (S_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: 210 Temperature: 0.900000 Total energy: -645.856317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.856317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.229416 (E_RNA) where: Base-Base interactions energy: -466.148 where: short stacking energy: -186.827 Base-Backbone interact. energy: -1.139 local terms energy: -178.941484 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -636.670898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.670898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.822743 (E_RNA) where: Base-Base interactions energy: -459.890 where: short stacking energy: -168.807 Base-Backbone interact. energy: -2.016 local terms energy: -175.917133 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 1.152 (S_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: 210 Temperature: 1.000000 Total energy: -617.870431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.870431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.204574 (E_RNA) where: Base-Base interactions energy: -439.871 where: short stacking energy: -176.903 Base-Backbone interact. energy: -1.925 local terms energy: -176.408082 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.334 (S_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: -597.374395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.374395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.811090 (E_RNA) where: Base-Base interactions energy: -431.904 where: short stacking energy: -168.232 Base-Backbone interact. energy: 1.101 local terms energy: -167.008311 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.437 (S_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: 210 Temperature: 1.100000 Total energy: -591.428257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.428257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.470029 (E_RNA) where: Base-Base interactions energy: -428.045 where: short stacking energy: -165.044 Base-Backbone interact. energy: -1.479 local terms energy: -162.946212 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 1.042 (S_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: 210 Temperature: 1.150000 Total energy: -555.145613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.145613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.004920 (E_RNA) where: Base-Base interactions energy: -404.933 where: short stacking energy: -171.480 Base-Backbone interact. energy: -0.197 local terms energy: -154.874740 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -490.113807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.113807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.315183 (E_RNA) where: Base-Base interactions energy: -356.349 where: short stacking energy: -125.191 Base-Backbone interact. energy: -1.457 local terms energy: -141.508758 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 9.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -512.820879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.820879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.029985 (E_RNA) where: Base-Base interactions energy: -374.718 where: short stacking energy: -141.025 Base-Backbone interact. energy: 8.052 local terms energy: -149.364085 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -26.049 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -453.801493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.801493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.231743 (E_RNA) where: Base-Base interactions energy: -320.720 where: short stacking energy: -120.814 Base-Backbone interact. energy: -0.073 local terms energy: -143.439088 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -24.680 Dist. restrs. and SS energy: 10.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -457.019854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.019854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.900448 (E_RNA) where: Base-Base interactions energy: -321.077 where: short stacking energy: -129.570 Base-Backbone interact. energy: -0.279 local terms energy: -143.544471 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 7.881 (S_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: 211 Temperature: 0.900000 Total energy: -647.867560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.867560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.121924 (E_RNA) where: Base-Base interactions energy: -458.815 where: short stacking energy: -178.889 Base-Backbone interact. energy: -2.369 local terms energy: -186.938261 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -633.532586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.532586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.772053 (E_RNA) where: Base-Base interactions energy: -450.220 where: short stacking energy: -174.810 Base-Backbone interact. energy: -1.031 local terms energy: -182.521376 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -598.132113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.132113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.790005 (E_RNA) where: Base-Base interactions energy: -424.157 where: short stacking energy: -165.304 Base-Backbone interact. energy: -2.682 local terms energy: -172.951645 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -603.163433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.163433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.851124 (E_RNA) where: Base-Base interactions energy: -438.381 where: short stacking energy: -172.354 Base-Backbone interact. energy: -1.066 local terms energy: -164.403633 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 0.688 (S_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: -586.680296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.680296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.200924 (E_RNA) where: Base-Base interactions energy: -409.106 where: short stacking energy: -161.144 Base-Backbone interact. energy: -0.396 local terms energy: -177.698748 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.521 (S_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: 211 Temperature: 1.150000 Total energy: -557.391823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.391823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.918513 (E_RNA) where: Base-Base interactions energy: -411.303 where: short stacking energy: -155.635 Base-Backbone interact. energy: -2.073 local terms energy: -144.542628 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 0.527 (S_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: 211 Temperature: 1.200000 Total energy: -499.820560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.820560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.026485 (E_RNA) where: Base-Base interactions energy: -363.920 where: short stacking energy: -127.671 Base-Backbone interact. energy: -0.871 local terms energy: -144.235517 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 9.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -540.464067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.464067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.806793 (E_RNA) where: Base-Base interactions energy: -392.992 where: short stacking energy: -151.560 Base-Backbone interact. energy: -0.102 local terms energy: -149.712715 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. 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: -471.613584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.613584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.609743 (E_RNA) where: Base-Base interactions energy: -331.869 where: short stacking energy: -136.837 Base-Backbone interact. energy: -0.353 local terms energy: -145.387514 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -29.471 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -478.495762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.495762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.749845 (E_RNA) where: Base-Base interactions energy: -339.334 where: short stacking energy: -141.821 Base-Backbone interact. energy: -1.208 local terms energy: -142.207986 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -656.721939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.721939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.945632 (E_RNA) where: Base-Base interactions energy: -469.904 where: short stacking energy: -183.455 Base-Backbone interact. energy: -0.209 local terms energy: -186.832006 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -616.952120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.952120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.423632 (E_RNA) where: Base-Base interactions energy: -442.884 where: short stacking energy: -172.959 Base-Backbone interact. energy: 0.245 local terms energy: -174.785324 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -601.439583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.439583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.958350 (E_RNA) where: Base-Base interactions energy: -433.922 where: short stacking energy: -188.515 Base-Backbone interact. energy: -0.648 local terms energy: -172.388477 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -584.518978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.518978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.599764 (E_RNA) where: Base-Base interactions energy: -413.191 where: short stacking energy: -159.334 Base-Backbone interact. energy: -1.299 local terms energy: -171.109479 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -573.032520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.032520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.654941 (E_RNA) where: Base-Base interactions energy: -418.176 where: short stacking energy: -159.978 Base-Backbone interact. energy: -1.411 local terms energy: -155.067362 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. 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: -563.725129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.725129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.568078 (E_RNA) where: Base-Base interactions energy: -411.186 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.664 local terms energy: -152.718530 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -536.653395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.653395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.221080 (E_RNA) where: Base-Base interactions energy: -378.802 where: short stacking energy: -147.306 Base-Backbone interact. energy: -0.488 local terms energy: -158.931352 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. 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: -452.210162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.210162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.705965 (E_RNA) where: Base-Base interactions energy: -321.340 where: short stacking energy: -120.532 Base-Backbone interact. energy: -1.207 local terms energy: -141.159539 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -26.478 Dist. restrs. and SS energy: 11.496 (S_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: 212 Temperature: 1.300000 Total energy: -501.396011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.396011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.423431 (E_RNA) where: Base-Base interactions energy: -371.795 where: short stacking energy: -146.348 Base-Backbone interact. energy: 1.876 local terms energy: -135.504858 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -447.095097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.095097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.611972 (E_RNA) where: Base-Base interactions energy: -321.029 where: short stacking energy: -123.483 Base-Backbone interact. energy: -1.535 local terms energy: -132.048076 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -26.159 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -652.510109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.510109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.922362 (E_RNA) where: Base-Base interactions energy: -467.934 where: short stacking energy: -172.385 Base-Backbone interact. energy: -0.181 local terms energy: -184.807238 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -631.489032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.489032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.991832 (E_RNA) where: Base-Base interactions energy: -451.870 where: short stacking energy: -171.562 Base-Backbone interact. energy: -0.164 local terms energy: -179.957741 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -590.209774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.209774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.782985 (E_RNA) where: Base-Base interactions energy: -421.062 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.350 local terms energy: -169.370217 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -577.099762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.099762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.787017 (E_RNA) where: Base-Base interactions energy: -412.401 where: short stacking energy: -152.332 Base-Backbone interact. energy: -1.553 local terms energy: -163.833333 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -582.267383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.267383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.549817 (E_RNA) where: Base-Base interactions energy: -412.983 where: short stacking energy: -157.525 Base-Backbone interact. energy: 1.703 local terms energy: -174.270095 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. 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: -563.617754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.617754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.475374 (E_RNA) where: Base-Base interactions energy: -403.705 where: short stacking energy: -157.463 Base-Backbone interact. energy: -1.772 local terms energy: -161.998081 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -525.208238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.208238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.587260 (E_RNA) where: Base-Base interactions energy: -364.681 where: short stacking energy: -150.584 Base-Backbone interact. energy: -2.360 local terms energy: -164.545918 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 6.379 (S_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: 213 Temperature: 1.250000 Total energy: -524.630937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.630937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.548687 (E_RNA) where: Base-Base interactions energy: -362.749 where: short stacking energy: -138.587 Base-Backbone interact. energy: 0.365 local terms energy: -166.164694 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. 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: -455.621331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.621331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.117227 (E_RNA) where: Base-Base interactions energy: -318.282 where: short stacking energy: -119.760 Base-Backbone interact. energy: -1.414 local terms energy: -151.421369 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 15.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -426.516392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.516392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.429004 (E_RNA) where: Base-Base interactions energy: -316.694 where: short stacking energy: -114.476 Base-Backbone interact. energy: -1.074 local terms energy: -116.660262 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 7.913 (S_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: 214 Temperature: 0.900000 Total energy: -645.180787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.180787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.858884 (E_RNA) where: Base-Base interactions energy: -462.372 where: short stacking energy: -171.309 Base-Backbone interact. energy: -1.034 local terms energy: -182.453231 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -634.948601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.948601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.503624 (E_RNA) where: Base-Base interactions energy: -464.926 where: short stacking energy: -170.414 Base-Backbone interact. energy: -0.392 local terms energy: -170.185733 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -606.883002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.883002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.404664 (E_RNA) where: Base-Base interactions energy: -427.425 where: short stacking energy: -180.672 Base-Backbone interact. energy: -1.295 local terms energy: -178.685030 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -587.263574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.263574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.044515 (E_RNA) where: Base-Base interactions energy: -412.461 where: short stacking energy: -160.646 Base-Backbone interact. energy: 0.217 local terms energy: -175.800695 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.781 (S_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: -572.115871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.115871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.485229 (E_RNA) where: Base-Base interactions energy: -417.018 where: short stacking energy: -155.948 Base-Backbone interact. energy: 0.018 local terms energy: -161.484591 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 6.369 (S_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: 214 Temperature: 1.150000 Total energy: -541.692299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.692299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.097487 (E_RNA) where: Base-Base interactions energy: -385.085 where: short stacking energy: -148.141 Base-Backbone interact. energy: -0.345 local terms energy: -157.667152 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -555.482674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.482674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.096599 (E_RNA) where: Base-Base interactions energy: -406.775 where: short stacking energy: -147.267 Base-Backbone interact. energy: -0.443 local terms energy: -148.878269 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 0.614 (S_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: 214 Temperature: 1.250000 Total energy: -512.589669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.589669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.231858 (E_RNA) where: Base-Base interactions energy: -382.481 where: short stacking energy: -145.337 Base-Backbone interact. energy: -0.675 local terms energy: -135.076109 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -438.306466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.306466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.505853 (E_RNA) where: Base-Base interactions energy: -300.858 where: short stacking energy: -123.722 Base-Backbone interact. energy: -1.022 local terms energy: -141.625037 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -401.929043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.929043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.117825 (E_RNA) where: Base-Base interactions energy: -290.559 where: short stacking energy: -99.188 Base-Backbone interact. energy: 5.731 local terms energy: -129.289379 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: 12.189 (S_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: 215 Temperature: 0.900000 Total energy: -618.610775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.610775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.786751 (E_RNA) where: Base-Base interactions energy: -439.149 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.489 local terms energy: -179.148097 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -641.603374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.603374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.875136 (E_RNA) where: Base-Base interactions energy: -466.981 where: short stacking energy: -174.664 Base-Backbone interact. energy: 2.047 local terms energy: -176.941201 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -616.335640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.335640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.681235 (E_RNA) where: Base-Base interactions energy: -430.184 where: short stacking energy: -172.989 Base-Backbone interact. energy: -0.607 local terms energy: -185.890574 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -573.334255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.334255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.864931 (E_RNA) where: Base-Base interactions energy: -406.004 where: short stacking energy: -161.404 Base-Backbone interact. energy: 0.524 local terms energy: -168.384850 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -594.760533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.760533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.325477 (E_RNA) where: Base-Base interactions energy: -441.053 where: short stacking energy: -164.637 Base-Backbone interact. energy: 0.185 local terms energy: -154.456698 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 0.565 (S_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: 215 Temperature: 1.150000 Total energy: -563.865458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.865458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.012366 (E_RNA) where: Base-Base interactions energy: -388.631 where: short stacking energy: -154.323 Base-Backbone interact. energy: -2.654 local terms energy: -173.727297 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 1.147 (S_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: 215 Temperature: 1.200000 Total energy: -556.026162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.026162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.458003 (E_RNA) where: Base-Base interactions energy: -392.813 where: short stacking energy: -144.442 Base-Backbone interact. energy: -1.275 local terms energy: -165.370254 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 3.432 (S_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: 215 Temperature: 1.250000 Total energy: -509.953442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.953442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.927694 (E_RNA) where: Base-Base interactions energy: -357.475 where: short stacking energy: -142.114 Base-Backbone interact. energy: -0.746 local terms energy: -154.706452 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -453.708989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.708989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.579428 (E_RNA) where: Base-Base interactions energy: -334.832 where: short stacking energy: -124.718 Base-Backbone interact. energy: -0.904 local terms energy: -121.843141 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -23.100 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -443.480689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.480689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.249123 (E_RNA) where: Base-Base interactions energy: -314.862 where: short stacking energy: -116.982 Base-Backbone interact. energy: -2.116 local terms energy: -131.271012 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -659.027457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.027457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.238768 (E_RNA) where: Base-Base interactions energy: -477.830 where: short stacking energy: -180.132 Base-Backbone interact. energy: 1.416 local terms energy: -182.825091 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -621.606671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.606671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.034479 (E_RNA) where: Base-Base interactions energy: -434.788 where: short stacking energy: -173.456 Base-Backbone interact. energy: -0.781 local terms energy: -186.466182 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -595.619675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.619675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.039414 (E_RNA) where: Base-Base interactions energy: -417.366 where: short stacking energy: -169.714 Base-Backbone interact. energy: 0.524 local terms energy: -179.196716 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -568.978918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.978918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.752834 (E_RNA) where: Base-Base interactions energy: -396.523 where: short stacking energy: -151.099 Base-Backbone interact. energy: -0.537 local terms energy: -172.693631 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -555.647972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.647972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.935636 (E_RNA) where: Base-Base interactions energy: -398.076 where: short stacking energy: -146.491 Base-Backbone interact. energy: -0.949 local terms energy: -157.910702 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -546.528996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.528996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.995786 (E_RNA) where: Base-Base interactions energy: -399.797 where: short stacking energy: -153.987 Base-Backbone interact. energy: 1.598 local terms energy: -148.797501 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 0.467 (S_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: 216 Temperature: 1.200000 Total energy: -561.643329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.643329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.164624 (E_RNA) where: Base-Base interactions energy: -405.708 where: short stacking energy: -154.998 Base-Backbone interact. energy: -0.683 local terms energy: -155.774008 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.521 (S_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: 216 Temperature: 1.250000 Total energy: -507.051952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.051952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.949358 (E_RNA) where: Base-Base interactions energy: -369.320 where: short stacking energy: -152.439 Base-Backbone interact. energy: 0.515 local terms energy: -143.144337 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -413.726414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.726414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.098164 (E_RNA) where: Base-Base interactions energy: -288.559 where: short stacking energy: -110.725 Base-Backbone interact. energy: -3.409 local terms energy: -128.130288 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. 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: -432.975096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.975096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.621457 (E_RNA) where: Base-Base interactions energy: -316.541 where: short stacking energy: -121.046 Base-Backbone interact. energy: -1.260 local terms energy: -124.820243 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 9.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -658.271835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.271835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.600357 (E_RNA) where: Base-Base interactions energy: -472.629 where: short stacking energy: -174.069 Base-Backbone interact. energy: -0.900 local terms energy: -185.071427 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -611.511070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.511070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.318520 (E_RNA) where: Base-Base interactions energy: -426.715 where: short stacking energy: -179.008 Base-Backbone interact. energy: -1.374 local terms energy: -184.228759 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -630.210524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.210524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.927625 (E_RNA) where: Base-Base interactions energy: -456.471 where: short stacking energy: -169.715 Base-Backbone interact. energy: -1.770 local terms energy: -172.687114 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -570.151842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.151842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.970177 (E_RNA) where: Base-Base interactions energy: -399.408 where: short stacking energy: -152.874 Base-Backbone interact. energy: -1.180 local terms energy: -173.382358 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 3.818 (S_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: 217 Temperature: 1.100000 Total energy: -565.952375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.952375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.767236 (E_RNA) where: Base-Base interactions energy: -388.138 where: short stacking energy: -158.450 Base-Backbone interact. energy: 0.078 local terms energy: -178.707395 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 0.815 (S_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: 217 Temperature: 1.150000 Total energy: -560.929715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.929715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.686797 (E_RNA) where: Base-Base interactions energy: -397.938 where: short stacking energy: -153.115 Base-Backbone interact. energy: -1.034 local terms energy: -162.714805 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -545.826101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.826101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.833811 (E_RNA) where: Base-Base interactions energy: -379.859 where: short stacking energy: -145.998 Base-Backbone interact. energy: -0.324 local terms energy: -167.651012 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 2.008 (S_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: 217 Temperature: 1.250000 Total energy: -512.818257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.818257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.710867 (E_RNA) where: Base-Base interactions energy: -366.849 where: short stacking energy: -144.294 Base-Backbone interact. energy: -0.257 local terms energy: -147.605287 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -468.853485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.853485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.589294 (E_RNA) where: Base-Base interactions energy: -330.235 where: short stacking energy: -113.332 Base-Backbone interact. energy: -0.272 local terms energy: -142.081509 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. 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: -435.750123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.750123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.647456 (E_RNA) where: Base-Base interactions energy: -313.845 where: short stacking energy: -117.033 Base-Backbone interact. energy: -0.452 local terms energy: -125.350182 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -646.203513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.203513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.553632 (E_RNA) where: Base-Base interactions energy: -463.639 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.041 local terms energy: -182.873507 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -617.941215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.941215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.536511 (E_RNA) where: Base-Base interactions energy: -428.568 where: short stacking energy: -179.662 Base-Backbone interact. energy: -0.732 local terms energy: -189.236867 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.595 (S_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: 218 Temperature: 1.000000 Total energy: -618.740317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.740317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.184368 (E_RNA) where: Base-Base interactions energy: -449.312 where: short stacking energy: -168.244 Base-Backbone interact. energy: -1.280 local terms energy: -168.592091 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -575.517863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.517863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.292407 (E_RNA) where: Base-Base interactions energy: -408.893 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.189 local terms energy: -167.211050 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -560.373027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.373027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.672223 (E_RNA) where: Base-Base interactions energy: -399.054 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.515 local terms energy: -163.102850 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 2.299 (S_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: 218 Temperature: 1.150000 Total energy: -571.522571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.522571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.959870 (E_RNA) where: Base-Base interactions energy: -403.401 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.417 local terms energy: -168.141834 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -520.557568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.557568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.361575 (E_RNA) where: Base-Base interactions energy: -384.932 where: short stacking energy: -150.811 Base-Backbone interact. energy: 3.067 local terms energy: -139.496604 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -520.969664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.969664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.865280 (E_RNA) where: Base-Base interactions energy: -357.638 where: short stacking energy: -142.420 Base-Backbone interact. energy: 0.103 local terms energy: -164.330343 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. 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: -460.106435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.106435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.561170 (E_RNA) where: Base-Base interactions energy: -333.345 where: short stacking energy: -127.724 Base-Backbone interact. energy: -0.404 local terms energy: -134.811895 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -20.412 Dist. restrs. and SS energy: 8.455 (S_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: 218 Temperature: 1.350000 Total energy: -456.024107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.024107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.940186 (E_RNA) where: Base-Base interactions energy: -333.942 where: short stacking energy: -129.303 Base-Backbone interact. energy: 0.118 local terms energy: -128.115932 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -643.738461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.738461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.433155 (E_RNA) where: Base-Base interactions energy: -467.647 where: short stacking energy: -186.348 Base-Backbone interact. energy: -1.309 local terms energy: -176.477136 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -625.856147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.856147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.247577 (E_RNA) where: Base-Base interactions energy: -456.597 where: short stacking energy: -172.120 Base-Backbone interact. energy: -1.419 local terms energy: -168.230993 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -610.121891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.121891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.359101 (E_RNA) where: Base-Base interactions energy: -421.938 where: short stacking energy: -167.069 Base-Backbone interact. energy: 1.842 local terms energy: -190.263935 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -573.707379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.707379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.945899 (E_RNA) where: Base-Base interactions energy: -415.397 where: short stacking energy: -169.981 Base-Backbone interact. energy: 0.478 local terms energy: -159.026646 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -554.944040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.944040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.725296 (E_RNA) where: Base-Base interactions energy: -390.695 where: short stacking energy: -144.232 Base-Backbone interact. energy: -0.603 local terms energy: -168.427070 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: 4.781 (S_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: 219 Temperature: 1.150000 Total energy: -560.714249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.714249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.472645 (E_RNA) where: Base-Base interactions energy: -399.880 where: short stacking energy: -158.039 Base-Backbone interact. energy: -0.130 local terms energy: -161.462727 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -517.348805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.348805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.349617 (E_RNA) where: Base-Base interactions energy: -378.311 where: short stacking energy: -139.799 Base-Backbone interact. energy: -2.005 local terms energy: -140.034165 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -526.421571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.421571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.996825 (E_RNA) where: Base-Base interactions energy: -376.255 where: short stacking energy: -150.946 Base-Backbone interact. energy: -1.183 local terms energy: -153.558688 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. 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: -454.717798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.717798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.740649 (E_RNA) where: Base-Base interactions energy: -348.330 where: short stacking energy: -131.141 Base-Backbone interact. energy: 0.372 local terms energy: -116.782142 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 10.023 (S_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: 219 Temperature: 1.350000 Total energy: -439.495027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.495027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.556198 (E_RNA) where: Base-Base interactions energy: -311.776 where: short stacking energy: -122.618 Base-Backbone interact. energy: 1.220 local terms energy: -138.000429 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -22.640 Dist. restrs. and SS energy: 9.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -650.044141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.044141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.728662 (E_RNA) where: Base-Base interactions energy: -472.694 where: short stacking energy: -174.309 Base-Backbone interact. energy: 2.371 local terms energy: -180.405895 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -641.368831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.368831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.537550 (E_RNA) where: Base-Base interactions energy: -457.168 where: short stacking energy: -176.039 Base-Backbone interact. energy: -1.317 local terms energy: -183.053058 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -579.494831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.494831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.077709 (E_RNA) where: Base-Base interactions energy: -391.956 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.617 local terms energy: -188.504341 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -589.428655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.428655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.197288 (E_RNA) where: Base-Base interactions energy: -426.187 where: short stacking energy: -163.994 Base-Backbone interact. energy: 0.029 local terms energy: -164.039298 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -568.587517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.587517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.439806 (E_RNA) where: Base-Base interactions energy: -416.766 where: short stacking energy: -144.079 Base-Backbone interact. energy: -1.586 local terms energy: -151.087892 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 0.852 (S_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: 220 Temperature: 1.150000 Total energy: -545.711131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.711131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.354721 (E_RNA) where: Base-Base interactions energy: -393.952 where: short stacking energy: -152.066 Base-Backbone interact. energy: 1.469 local terms energy: -155.871766 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -537.610059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.610059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.468435 (E_RNA) where: Base-Base interactions energy: -385.928 where: short stacking energy: -147.974 Base-Backbone interact. energy: 3.145 local terms energy: -156.685521 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 1.858 (S_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: 220 Temperature: 1.250000 Total energy: -516.211205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.211205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.145720 (E_RNA) where: Base-Base interactions energy: -357.485 where: short stacking energy: -132.374 Base-Backbone interact. energy: -1.206 local terms energy: -158.454989 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. 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: -460.449753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.449753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.043527 (E_RNA) where: Base-Base interactions energy: -329.503 where: short stacking energy: -122.086 Base-Backbone interact. energy: -2.451 local terms energy: -139.089746 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 10.594 (S_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: 220 Temperature: 1.350000 Total energy: -422.465294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.465294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.765003 (E_RNA) where: Base-Base interactions energy: -295.725 where: short stacking energy: -114.190 Base-Backbone interact. energy: -2.887 local terms energy: -135.153061 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 11.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -651.601555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.601555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.699889 (E_RNA) where: Base-Base interactions energy: -467.247 where: short stacking energy: -175.062 Base-Backbone interact. energy: -1.894 local terms energy: -182.558924 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -617.705708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.705708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.104690 (E_RNA) where: Base-Base interactions energy: -447.026 where: short stacking energy: -182.825 Base-Backbone interact. energy: 0.215 local terms energy: -171.294189 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -617.314908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.314908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.712276 (E_RNA) where: Base-Base interactions energy: -433.978 where: short stacking energy: -167.313 Base-Backbone interact. energy: 1.762 local terms energy: -187.495585 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -575.851879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.851879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.380391 (E_RNA) where: Base-Base interactions energy: -410.932 where: short stacking energy: -154.118 Base-Backbone interact. energy: -1.741 local terms energy: -163.707623 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -575.719454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.719454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.299548 (E_RNA) where: Base-Base interactions energy: -405.504 where: short stacking energy: -155.356 Base-Backbone interact. energy: 1.249 local terms energy: -172.045189 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -548.177743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.177743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.329627 (E_RNA) where: Base-Base interactions energy: -393.628 where: short stacking energy: -154.756 Base-Backbone interact. energy: 2.022 local terms energy: -157.724004 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 1.152 (S_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: 221 Temperature: 1.200000 Total energy: -539.023398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.023398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.869468 (E_RNA) where: Base-Base interactions energy: -399.988 where: short stacking energy: -142.574 Base-Backbone interact. energy: -1.281 local terms energy: -139.600120 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -510.657306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.657306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.194887 (E_RNA) where: Base-Base interactions energy: -365.221 where: short stacking energy: -148.497 Base-Backbone interact. energy: 2.129 local terms energy: -148.102990 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. 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: -442.517383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.517383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.835116 (E_RNA) where: Base-Base interactions energy: -330.636 where: short stacking energy: -115.955 Base-Backbone interact. energy: 1.559 local terms energy: -122.758511 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 9.318 (S_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: 221 Temperature: 1.350000 Total energy: -426.059596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.059596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.825484 (E_RNA) where: Base-Base interactions energy: -311.978 where: short stacking energy: -130.344 Base-Backbone interact. energy: -0.958 local terms energy: -124.889444 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -25.738 Dist. restrs. and SS energy: 11.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -643.719250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.719250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.415261 (E_RNA) where: Base-Base interactions energy: -460.109 where: short stacking energy: -168.191 Base-Backbone interact. energy: 0.295 local terms energy: -184.600831 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -609.505065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.505065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.639847 (E_RNA) where: Base-Base interactions energy: -433.217 where: short stacking energy: -167.502 Base-Backbone interact. energy: -0.884 local terms energy: -176.539197 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -581.889993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.889993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.305475 (E_RNA) where: Base-Base interactions energy: -418.907 where: short stacking energy: -168.744 Base-Backbone interact. energy: -0.650 local terms energy: -162.748889 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -606.940264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.940264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.139998 (E_RNA) where: Base-Base interactions energy: -437.115 where: short stacking energy: -161.940 Base-Backbone interact. energy: 0.282 local terms energy: -170.306618 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 0.200 (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: 222 Temperature: 1.100000 Total energy: -562.959640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.959640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.951099 (E_RNA) where: Base-Base interactions energy: -402.401 where: short stacking energy: -154.843 Base-Backbone interact. energy: -1.020 local terms energy: -160.529621 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -532.053839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.053839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.065298 (E_RNA) where: Base-Base interactions energy: -378.442 where: short stacking energy: -147.730 Base-Backbone interact. energy: -0.754 local terms energy: -153.868956 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -27.499 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -532.233663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.233663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.411988 (E_RNA) where: Base-Base interactions energy: -380.564 where: short stacking energy: -144.003 Base-Backbone interact. energy: -2.170 local terms energy: -158.678200 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 9.178 (S_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: 222 Temperature: 1.250000 Total energy: -514.931140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.931140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.951293 (E_RNA) where: Base-Base interactions energy: -369.960 where: short stacking energy: -140.762 Base-Backbone interact. energy: 0.593 local terms energy: -146.583572 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. 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: -462.076133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.076133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.637330 (E_RNA) where: Base-Base interactions energy: -336.452 where: short stacking energy: -126.944 Base-Backbone interact. energy: -1.635 local terms energy: -132.550882 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -29.369 Dist. restrs. and SS energy: 8.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -422.323370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.323370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.029988 (E_RNA) where: Base-Base interactions energy: -303.452 where: short stacking energy: -125.487 Base-Backbone interact. energy: -1.127 local terms energy: -129.450918 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 11.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -639.394839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.394839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.698556 (E_RNA) where: Base-Base interactions energy: -459.449 where: short stacking energy: -171.791 Base-Backbone interact. energy: -1.162 local terms energy: -179.087477 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -607.571738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.571738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.958959 (E_RNA) where: Base-Base interactions energy: -437.981 where: short stacking energy: -171.271 Base-Backbone interact. energy: -0.811 local terms energy: -169.166110 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -579.792699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.792699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.978243 (E_RNA) where: Base-Base interactions energy: -427.292 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.926 local terms energy: -153.760858 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -585.131319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.131319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.473913 (E_RNA) where: Base-Base interactions energy: -421.054 where: short stacking energy: -157.388 Base-Backbone interact. energy: -0.579 local terms energy: -163.840887 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -559.485087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.485087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.871798 (E_RNA) where: Base-Base interactions energy: -413.233 where: short stacking energy: -151.961 Base-Backbone interact. energy: 6.896 local terms energy: -154.534708 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -553.787914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.787914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.346567 (E_RNA) where: Base-Base interactions energy: -384.084 where: short stacking energy: -151.278 Base-Backbone interact. energy: 1.324 local terms energy: -173.586207 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -525.286896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.286896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.594475 (E_RNA) where: Base-Base interactions energy: -374.847 where: short stacking energy: -150.351 Base-Backbone interact. energy: -0.183 local terms energy: -154.564447 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 4.308 (S_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: 223 Temperature: 1.250000 Total energy: -527.470740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.470740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.323378 (E_RNA) where: Base-Base interactions energy: -382.814 where: short stacking energy: -146.427 Base-Backbone interact. energy: -1.329 local terms energy: -148.181092 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. 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: -442.850734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.850734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.546711 (E_RNA) where: Base-Base interactions energy: -337.620 where: short stacking energy: -119.487 Base-Backbone interact. energy: 2.557 local terms energy: -114.483346 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -21.156 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -404.767423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.767423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.455485 (E_RNA) where: Base-Base interactions energy: -291.403 where: short stacking energy: -105.446 Base-Backbone interact. energy: 1.480 local terms energy: -129.532114 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: 14.688 (S_DIST_RNA) chem. 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: -633.524308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.524308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.093236 (E_RNA) where: Base-Base interactions energy: -454.637 where: short stacking energy: -175.134 Base-Backbone interact. energy: 0.009 local terms energy: -179.465478 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -639.850659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.850659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.402048 (E_RNA) where: Base-Base interactions energy: -464.289 where: short stacking energy: -167.977 Base-Backbone interact. energy: -2.149 local terms energy: -173.964734 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 0.551 (S_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: 224 Temperature: 1.000000 Total energy: -607.136613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.136613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.365881 (E_RNA) where: Base-Base interactions energy: -433.768 where: short stacking energy: -167.119 Base-Backbone interact. energy: -1.320 local terms energy: -172.278453 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -576.358079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.358079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.188366 (E_RNA) where: Base-Base interactions energy: -410.761 where: short stacking energy: -152.141 Base-Backbone interact. energy: 1.832 local terms energy: -168.259960 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -579.111148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.111148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.404076 (E_RNA) where: Base-Base interactions energy: -406.302 where: short stacking energy: -163.395 Base-Backbone interact. energy: -1.309 local terms energy: -172.793024 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -558.480892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.480892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.801046 (E_RNA) where: Base-Base interactions energy: -394.136 where: short stacking energy: -154.247 Base-Backbone interact. energy: 0.376 local terms energy: -165.041469 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -552.920116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.920116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.773104 (E_RNA) where: Base-Base interactions energy: -390.702 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.934 local terms energy: -163.137875 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 1.853 (S_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: 224 Temperature: 1.250000 Total energy: -566.493908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.493908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.452233 (E_RNA) where: Base-Base interactions energy: -413.686 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.961 local terms energy: -152.805345 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -409.986374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.986374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.984360 (E_RNA) where: Base-Base interactions energy: -287.105 where: short stacking energy: -114.912 Base-Backbone interact. energy: -2.243 local terms energy: -134.636191 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: 13.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -447.817362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.817362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.787518 (E_RNA) where: Base-Base interactions energy: -328.808 where: short stacking energy: -125.384 Base-Backbone interact. energy: 6.035 local terms energy: -131.014519 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. 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: -617.058553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.058553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.303420 (E_RNA) where: Base-Base interactions energy: -423.435 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.064 local terms energy: -194.804361 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -641.115441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.115441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.173331 (E_RNA) where: Base-Base interactions energy: -463.419 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.391 local terms energy: -178.363291 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 1.058 (S_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: 225 Temperature: 1.000000 Total energy: -606.902831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.902831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.028694 (E_RNA) where: Base-Base interactions energy: -437.146 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.778 local terms energy: -169.104815 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -588.601312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.601312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.325133 (E_RNA) where: Base-Base interactions energy: -423.808 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.780 local terms energy: -170.737855 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -570.552734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.552734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.784328 (E_RNA) where: Base-Base interactions energy: -411.425 where: short stacking energy: -166.501 Base-Backbone interact. energy: 0.110 local terms energy: -160.470061 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -544.469312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.469312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.938120 (E_RNA) where: Base-Base interactions energy: -390.996 where: short stacking energy: -145.531 Base-Backbone interact. energy: -0.208 local terms energy: -156.733793 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -529.873225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.873225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.407781 (E_RNA) where: Base-Base interactions energy: -383.627 where: short stacking energy: -145.688 Base-Backbone interact. energy: -0.343 local terms energy: -147.437775 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 1.535 (S_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: 225 Temperature: 1.250000 Total energy: -518.944038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.944038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.604862 (E_RNA) where: Base-Base interactions energy: -370.077 where: short stacking energy: -151.538 Base-Backbone interact. energy: -0.804 local terms energy: -154.723942 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -457.862791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.862791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.598943 (E_RNA) where: Base-Base interactions energy: -322.580 where: short stacking energy: -133.430 Base-Backbone interact. energy: -1.322 local terms energy: -140.696790 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 6.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -439.165838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.165838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.667495 (E_RNA) where: Base-Base interactions energy: -320.157 where: short stacking energy: -116.798 Base-Backbone interact. energy: 0.492 local terms energy: -127.002185 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 7.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -641.165233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.165233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.214778 (E_RNA) where: Base-Base interactions energy: -458.524 where: short stacking energy: -176.563 Base-Backbone interact. energy: 2.408 local terms energy: -186.099631 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. 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: -625.715721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.715721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.948883 (E_RNA) where: Base-Base interactions energy: -446.643 where: short stacking energy: -176.151 Base-Backbone interact. energy: -0.208 local terms energy: -179.098501 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -591.597155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.597155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.210582 (E_RNA) where: Base-Base interactions energy: -425.811 where: short stacking energy: -172.232 Base-Backbone interact. energy: 0.176 local terms energy: -172.575375 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 6.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -598.462799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.462799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.377307 (E_RNA) where: Base-Base interactions energy: -421.408 where: short stacking energy: -167.382 Base-Backbone interact. energy: -0.775 local terms energy: -177.193916 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -578.698133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.698133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.854344 (E_RNA) where: Base-Base interactions energy: -417.033 where: short stacking energy: -161.344 Base-Backbone interact. energy: -0.175 local terms energy: -161.646909 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 0.156 (S_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: 226 Temperature: 1.150000 Total energy: -544.974321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.974321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.061176 (E_RNA) where: Base-Base interactions energy: -379.514 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.811 local terms energy: -167.736433 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -534.165492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.165492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.185973 (E_RNA) where: Base-Base interactions energy: -377.944 where: short stacking energy: -146.239 Base-Backbone interact. energy: -0.159 local terms energy: -157.082756 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 1.020 (S_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: 226 Temperature: 1.250000 Total energy: -530.230435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.230435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.331966 (E_RNA) where: Base-Base interactions energy: -379.576 where: short stacking energy: -150.768 Base-Backbone interact. energy: -0.222 local terms energy: -154.533816 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. 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: -458.040890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.040890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.387917 (E_RNA) where: Base-Base interactions energy: -336.087 where: short stacking energy: -132.932 Base-Backbone interact. energy: -0.499 local terms energy: -134.801686 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 13.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -463.196026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.196026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.970561 (E_RNA) where: Base-Base interactions energy: -340.384 where: short stacking energy: -131.521 Base-Backbone interact. energy: 0.477 local terms energy: -129.063362 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -637.177155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.177155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.829661 (E_RNA) where: Base-Base interactions energy: -456.042 where: short stacking energy: -172.429 Base-Backbone interact. energy: -1.173 local terms energy: -180.614547 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. 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: -636.038420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.038420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.580988 (E_RNA) where: Base-Base interactions energy: -457.774 where: short stacking energy: -168.123 Base-Backbone interact. energy: 0.998 local terms energy: -179.804792 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -608.447452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.447452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.027753 (E_RNA) where: Base-Base interactions energy: -430.532 where: short stacking energy: -164.542 Base-Backbone interact. energy: -1.084 local terms energy: -177.412205 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -596.848137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.848137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.334210 (E_RNA) where: Base-Base interactions energy: -430.495 where: short stacking energy: -161.628 Base-Backbone interact. energy: 0.124 local terms energy: -166.963457 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -593.769792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.769792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.556775 (E_RNA) where: Base-Base interactions energy: -430.194 where: short stacking energy: -166.570 Base-Backbone interact. energy: 2.061 local terms energy: -166.423393 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. 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: -532.520193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.520193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.367425 (E_RNA) where: Base-Base interactions energy: -376.052 where: short stacking energy: -150.663 Base-Backbone interact. energy: 0.631 local terms energy: -158.946411 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 1.847 (S_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: 227 Temperature: 1.200000 Total energy: -525.672869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.672869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.254974 (E_RNA) where: Base-Base interactions energy: -388.231 where: short stacking energy: -146.276 Base-Backbone interact. energy: 0.320 local terms energy: -141.343400 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -31.659 Dist. restrs. and SS energy: 3.582 (S_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: 227 Temperature: 1.250000 Total energy: -522.391592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.391592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.636373 (E_RNA) where: Base-Base interactions energy: -379.378 where: short stacking energy: -140.355 Base-Backbone interact. energy: -0.366 local terms energy: -146.891979 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -441.711229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.711229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.540391 (E_RNA) where: Base-Base interactions energy: -319.905 where: short stacking energy: -111.376 Base-Backbone interact. energy: -0.626 local terms energy: -126.009976 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -531.445331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.445331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.938745 (E_RNA) where: Base-Base interactions energy: -384.840 where: short stacking energy: -136.112 Base-Backbone interact. energy: -0.540 local terms energy: -147.558128 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -653.900707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.900707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.533364 (E_RNA) where: Base-Base interactions energy: -470.394 where: short stacking energy: -173.194 Base-Backbone interact. energy: -2.035 local terms energy: -182.105083 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -607.745187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.745187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.220041 (E_RNA) where: Base-Base interactions energy: -431.279 where: short stacking energy: -176.327 Base-Backbone interact. energy: -1.177 local terms energy: -175.763983 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -613.577904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.577904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.012552 (E_RNA) where: Base-Base interactions energy: -446.681 where: short stacking energy: -169.997 Base-Backbone interact. energy: -1.528 local terms energy: -165.803225 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -44.148 Dist. restrs. and SS energy: 0.435 (S_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: 228 Temperature: 1.050000 Total energy: -599.769655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.769655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.297481 (E_RNA) where: Base-Base interactions energy: -434.755 where: short stacking energy: -162.504 Base-Backbone interact. energy: -0.735 local terms energy: -164.807359 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 0.528 (S_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: -551.705247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.705247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.307223 (E_RNA) where: Base-Base interactions energy: -390.526 where: short stacking energy: -159.306 Base-Backbone interact. energy: -0.256 local terms energy: -161.524878 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -572.913320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.913320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.708706 (E_RNA) where: Base-Base interactions energy: -400.560 where: short stacking energy: -154.902 Base-Backbone interact. energy: -0.267 local terms energy: -172.881313 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: 0.795 (S_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: 228 Temperature: 1.200000 Total energy: -534.060020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.060020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.849740 (E_RNA) where: Base-Base interactions energy: -374.013 where: short stacking energy: -144.639 Base-Backbone interact. energy: 0.498 local terms energy: -162.334678 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -505.943802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.943802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.391014 (E_RNA) where: Base-Base interactions energy: -359.715 where: short stacking energy: -138.961 Base-Backbone interact. energy: -1.398 local terms energy: -147.278302 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -539.610242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.610242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.616236 (E_RNA) where: Base-Base interactions energy: -385.775 where: short stacking energy: -148.160 Base-Backbone interact. energy: -0.340 local terms energy: -157.501989 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -457.678994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.678994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.693170 (E_RNA) where: Base-Base interactions energy: -329.425 where: short stacking energy: -136.434 Base-Backbone interact. energy: 2.548 local terms energy: -137.817039 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 7.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -640.114694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.114694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.241499 (E_RNA) where: Base-Base interactions energy: -463.123 where: short stacking energy: -169.118 Base-Backbone interact. energy: 0.506 local terms energy: -177.624307 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -624.052421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.052421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.340035 (E_RNA) where: Base-Base interactions energy: -445.263 where: short stacking energy: -162.700 Base-Backbone interact. energy: -1.757 local terms energy: -177.320136 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -42.988 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -601.286574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.286574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.955483 (E_RNA) where: Base-Base interactions energy: -432.826 where: short stacking energy: -168.928 Base-Backbone interact. energy: -0.150 local terms energy: -168.979632 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: 0.669 (S_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: 229 Temperature: 1.050000 Total energy: -593.281412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.281412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.118362 (E_RNA) where: Base-Base interactions energy: -426.207 where: short stacking energy: -161.394 Base-Backbone interact. energy: 4.253 local terms energy: -172.164164 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -558.069603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.069603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.694363 (E_RNA) where: Base-Base interactions energy: -397.761 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.197 local terms energy: -160.736455 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -573.035207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.035207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.746014 (E_RNA) where: Base-Base interactions energy: -417.907 where: short stacking energy: -154.954 Base-Backbone interact. energy: -0.956 local terms energy: -154.882689 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 0.711 (S_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: -535.446479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.446479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.227809 (E_RNA) where: Base-Base interactions energy: -387.310 where: short stacking energy: -158.489 Base-Backbone interact. energy: -0.231 local terms energy: -149.687217 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -522.866752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.866752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.274304 (E_RNA) where: Base-Base interactions energy: -376.343 where: short stacking energy: -144.515 Base-Backbone interact. energy: -1.200 local terms energy: -148.731465 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -485.607148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.607148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.104515 (E_RNA) where: Base-Base interactions energy: -350.700 where: short stacking energy: -131.598 Base-Backbone interact. energy: -1.209 local terms energy: -138.195452 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -435.487096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.487096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.301407 (E_RNA) where: Base-Base interactions energy: -326.230 where: short stacking energy: -132.786 Base-Backbone interact. energy: -0.734 local terms energy: -120.337980 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -20.058 Dist. restrs. and SS energy: 11.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -636.347468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.347468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.825419 (E_RNA) where: Base-Base interactions energy: -462.873 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.435 local terms energy: -174.517199 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -619.225932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.225932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.610260 (E_RNA) where: Base-Base interactions energy: -447.529 where: short stacking energy: -161.078 Base-Backbone interact. energy: 1.633 local terms energy: -173.714559 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -621.647249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.647249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.399528 (E_RNA) where: Base-Base interactions energy: -456.281 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.702 local terms energy: -165.416356 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.752 (S_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: 230 Temperature: 1.050000 Total energy: -573.775921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.775921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.276416 (E_RNA) where: Base-Base interactions energy: -410.095 where: short stacking energy: -160.004 Base-Backbone interact. energy: 0.096 local terms energy: -164.277540 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -585.698575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.698575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.447918 (E_RNA) where: Base-Base interactions energy: -415.553 where: short stacking energy: -168.176 Base-Backbone interact. energy: -1.379 local terms energy: -169.516044 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -571.659132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.659132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.077347 (E_RNA) where: Base-Base interactions energy: -406.208 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.350 local terms energy: -165.519348 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -540.295776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.295776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.895235 (E_RNA) where: Base-Base interactions energy: -394.061 where: short stacking energy: -148.530 Base-Backbone interact. energy: -1.613 local terms energy: -149.221069 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 4.599 (S_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: 230 Temperature: 1.250000 Total energy: -534.412090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.412090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.949601 (E_RNA) where: Base-Base interactions energy: -373.661 where: short stacking energy: -143.740 Base-Backbone interact. energy: 0.341 local terms energy: -162.629875 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -492.289834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.289834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.421773 (E_RNA) where: Base-Base interactions energy: -347.727 where: short stacking energy: -133.621 Base-Backbone interact. energy: -0.159 local terms energy: -145.535253 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -442.169379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.169379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.443984 (E_RNA) where: Base-Base interactions energy: -336.139 where: short stacking energy: -115.668 Base-Backbone interact. energy: -0.587 local terms energy: -112.718338 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -17.270 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -635.648447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.648447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.158473 (E_RNA) where: Base-Base interactions energy: -447.507 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.335 local terms energy: -188.316096 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -618.549511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.549511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.059035 (E_RNA) where: Base-Base interactions energy: -432.638 where: short stacking energy: -162.398 Base-Backbone interact. energy: 2.114 local terms energy: -188.534762 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -613.941803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.941803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.769071 (E_RNA) where: Base-Base interactions energy: -441.938 where: short stacking energy: -145.902 Base-Backbone interact. energy: -0.772 local terms energy: -172.059540 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -591.575515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.575515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.262189 (E_RNA) where: Base-Base interactions energy: -430.870 where: short stacking energy: -166.696 Base-Backbone interact. energy: -1.079 local terms energy: -160.312603 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 0.687 (S_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: 231 Temperature: 1.100000 Total energy: -574.923952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.923952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.346072 (E_RNA) where: Base-Base interactions energy: -414.405 where: short stacking energy: -157.694 Base-Backbone interact. energy: -0.645 local terms energy: -160.296396 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 0.422 (S_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: -543.487422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.487422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.821862 (E_RNA) where: Base-Base interactions energy: -393.085 where: short stacking energy: -158.634 Base-Backbone interact. energy: 0.595 local terms energy: -158.331703 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 7.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -514.730851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.730851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.823557 (E_RNA) where: Base-Base interactions energy: -360.255 where: short stacking energy: -154.424 Base-Backbone interact. energy: -0.350 local terms energy: -162.218762 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 8.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -530.503746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.503746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.450729 (E_RNA) where: Base-Base interactions energy: -364.084 where: short stacking energy: -141.729 Base-Backbone interact. energy: -0.783 local terms energy: -166.583559 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.947 (S_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: 231 Temperature: 1.300000 Total energy: -496.394100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.394100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.354615 (E_RNA) where: Base-Base interactions energy: -364.240 where: short stacking energy: -147.184 Base-Backbone interact. energy: -0.721 local terms energy: -139.393419 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 7.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -438.627557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.627557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.206443 (E_RNA) where: Base-Base interactions energy: -313.688 where: short stacking energy: -116.808 Base-Backbone interact. energy: -0.704 local terms energy: -129.815040 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -20.139 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. 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: -627.236604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.236604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.994463 (E_RNA) where: Base-Base interactions energy: -435.002 where: short stacking energy: -171.337 Base-Backbone interact. energy: -1.714 local terms energy: -191.277624 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -631.845716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.845716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.490896 (E_RNA) where: Base-Base interactions energy: -455.171 where: short stacking energy: -168.909 Base-Backbone interact. energy: 0.387 local terms energy: -177.706863 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -629.601050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.601050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.334792 (E_RNA) where: Base-Base interactions energy: -457.802 where: short stacking energy: -169.841 Base-Backbone interact. energy: -1.121 local terms energy: -171.411708 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -585.317249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.317249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.272361 (E_RNA) where: Base-Base interactions energy: -410.069 where: short stacking energy: -162.195 Base-Backbone interact. energy: -1.421 local terms energy: -174.782079 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 0.955 (S_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: 232 Temperature: 1.100000 Total energy: -590.775024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.775024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.066399 (E_RNA) where: Base-Base interactions energy: -429.638 where: short stacking energy: -169.349 Base-Backbone interact. energy: 0.713 local terms energy: -162.140898 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 0.291 (S_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: -546.493597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.493597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.275589 (E_RNA) where: Base-Base interactions energy: -379.607 where: short stacking energy: -143.678 Base-Backbone interact. energy: -0.301 local terms energy: -167.367755 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -31.936 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -523.517230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.517230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.599151 (E_RNA) where: Base-Base interactions energy: -365.680 where: short stacking energy: -140.461 Base-Backbone interact. energy: -0.292 local terms energy: -159.627009 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -513.554181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.554181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.578470 (E_RNA) where: Base-Base interactions energy: -364.064 where: short stacking energy: -136.660 Base-Backbone interact. energy: -1.568 local terms energy: -151.946963 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. 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: -445.113577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.113577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.947317 (E_RNA) where: Base-Base interactions energy: -331.521 where: short stacking energy: -125.176 Base-Backbone interact. energy: -0.467 local terms energy: -120.959236 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -16.238 Dist. restrs. and SS energy: 7.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -488.828019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.828019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.630803 (E_RNA) where: Base-Base interactions energy: -352.133 where: short stacking energy: -128.366 Base-Backbone interact. energy: -1.330 local terms energy: -139.168608 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. 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: -616.720228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.720228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.240206 (E_RNA) where: Base-Base interactions energy: -429.433 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.696 local terms energy: -187.110968 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -639.990935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.990935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.154438 (E_RNA) where: Base-Base interactions energy: -463.230 where: short stacking energy: -163.287 Base-Backbone interact. energy: -1.708 local terms energy: -176.215949 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -607.566288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.566288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.022699 (E_RNA) where: Base-Base interactions energy: -443.541 where: short stacking energy: -161.868 Base-Backbone interact. energy: 4.969 local terms energy: -170.449772 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 1.456 (S_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: 233 Temperature: 1.050000 Total energy: -557.901172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.901172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.617724 (E_RNA) where: Base-Base interactions energy: -389.330 where: short stacking energy: -144.852 Base-Backbone interact. energy: -2.476 local terms energy: -170.812033 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -590.179284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.179284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.112134 (E_RNA) where: Base-Base interactions energy: -411.238 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.038 local terms energy: -179.835694 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.933 (S_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: 233 Temperature: 1.150000 Total energy: -533.126508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.126508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.997013 (E_RNA) where: Base-Base interactions energy: -387.502 where: short stacking energy: -156.590 Base-Backbone interact. energy: -0.461 local terms energy: -148.033717 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -536.825182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.825182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.901702 (E_RNA) where: Base-Base interactions energy: -390.273 where: short stacking energy: -141.708 Base-Backbone interact. energy: -0.381 local terms energy: -147.247908 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -515.861770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.861770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.083309 (E_RNA) where: Base-Base interactions energy: -373.290 where: short stacking energy: -129.166 Base-Backbone interact. energy: -1.598 local terms energy: -142.194461 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. 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: -464.696360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.696360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.169994 (E_RNA) where: Base-Base interactions energy: -334.769 where: short stacking energy: -120.890 Base-Backbone interact. energy: -0.897 local terms energy: -136.503967 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 7.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -482.295096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.295096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.049964 (E_RNA) where: Base-Base interactions energy: -358.554 where: short stacking energy: -128.949 Base-Backbone interact. energy: -0.468 local terms energy: -124.028879 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -648.814118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.814118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.797080 (E_RNA) where: Base-Base interactions energy: -460.286 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.032 local terms energy: -189.479534 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -628.680086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.680086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.467386 (E_RNA) where: Base-Base interactions energy: -443.060 where: short stacking energy: -177.081 Base-Backbone interact. energy: -0.298 local terms energy: -186.108833 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -610.251771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.251771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.777286 (E_RNA) where: Base-Base interactions energy: -438.901 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.408 local terms energy: -171.467480 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 0.526 (S_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: 234 Temperature: 1.050000 Total energy: -579.629321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.629321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.367549 (E_RNA) where: Base-Base interactions energy: -406.466 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.314 local terms energy: -175.587489 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -576.413258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.413258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.594761 (E_RNA) where: Base-Base interactions energy: -396.854 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.121 local terms energy: -181.620309 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: 2.182 (S_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: 234 Temperature: 1.150000 Total energy: -536.763967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.763967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.644661 (E_RNA) where: Base-Base interactions energy: -377.835 where: short stacking energy: -153.677 Base-Backbone interact. energy: -1.256 local terms energy: -160.553392 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 2.881 (S_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: 234 Temperature: 1.200000 Total energy: -522.500812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.500812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.607056 (E_RNA) where: Base-Base interactions energy: -365.456 where: short stacking energy: -135.951 Base-Backbone interact. energy: 0.423 local terms energy: -159.574404 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -27.579 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -531.997633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.997633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.232943 (E_RNA) where: Base-Base interactions energy: -389.560 where: short stacking energy: -154.587 Base-Backbone interact. energy: -1.141 local terms energy: -143.531897 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 2.235 (S_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: 234 Temperature: 1.300000 Total energy: -495.663273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.663273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.940760 (E_RNA) where: Base-Base interactions energy: -351.522 where: short stacking energy: -134.945 Base-Backbone interact. energy: -0.399 local terms energy: -148.019340 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -443.491497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.491497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.722968 (E_RNA) where: Base-Base interactions energy: -323.658 where: short stacking energy: -126.539 Base-Backbone interact. energy: -2.445 local terms energy: -122.620087 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -648.550298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.550298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.820499 (E_RNA) where: Base-Base interactions energy: -463.766 where: short stacking energy: -172.610 Base-Backbone interact. energy: -0.545 local terms energy: -184.509111 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -602.232709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.232709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.819766 (E_RNA) where: Base-Base interactions energy: -436.288 where: short stacking energy: -171.044 Base-Backbone interact. energy: -0.991 local terms energy: -165.541480 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -620.563847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.563847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.862411 (E_RNA) where: Base-Base interactions energy: -451.399 where: short stacking energy: -173.218 Base-Backbone interact. energy: -1.038 local terms energy: -168.425765 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -591.770278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.770278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.767748 (E_RNA) where: Base-Base interactions energy: -409.335 where: short stacking energy: -159.280 Base-Backbone interact. energy: -2.262 local terms energy: -182.170098 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 1.997 (S_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: 235 Temperature: 1.100000 Total energy: -561.359643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.359643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.671538 (E_RNA) where: Base-Base interactions energy: -395.399 where: short stacking energy: -149.162 Base-Backbone interact. energy: -1.085 local terms energy: -168.188270 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 3.312 (S_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: 235 Temperature: 1.150000 Total energy: -562.346988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.346988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.793711 (E_RNA) where: Base-Base interactions energy: -398.183 where: short stacking energy: -156.102 Base-Backbone interact. energy: -1.242 local terms energy: -163.368207 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.447 (S_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: 235 Temperature: 1.200000 Total energy: -517.179227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.179227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.484195 (E_RNA) where: Base-Base interactions energy: -366.355 where: short stacking energy: -134.903 Base-Backbone interact. energy: 1.536 local terms energy: -154.664355 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -535.598258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.598258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.469865 (E_RNA) where: Base-Base interactions energy: -387.290 where: short stacking energy: -143.806 Base-Backbone interact. energy: 6.651 local terms energy: -157.830640 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 2.872 (S_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: 235 Temperature: 1.300000 Total energy: -495.585879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.585879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.971409 (E_RNA) where: Base-Base interactions energy: -356.684 where: short stacking energy: -139.206 Base-Backbone interact. energy: -0.600 local terms energy: -141.687489 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -412.338955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.338955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.651523 (E_RNA) where: Base-Base interactions energy: -302.645 where: short stacking energy: -108.877 Base-Backbone interact. energy: -0.457 local terms energy: -118.550006 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -19.887 Dist. restrs. and SS energy: 9.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -660.193446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.193446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.881855 (E_RNA) where: Base-Base interactions energy: -487.291 where: short stacking energy: -168.798 Base-Backbone interact. energy: -1.664 local terms energy: -171.927517 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -601.458188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.458188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.170386 (E_RNA) where: Base-Base interactions energy: -438.130 where: short stacking energy: -179.360 Base-Backbone interact. energy: -1.330 local terms energy: -163.709481 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -632.545599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.545599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.015805 (E_RNA) where: Base-Base interactions energy: -456.395 where: short stacking energy: -167.161 Base-Backbone interact. energy: -1.851 local terms energy: -174.770552 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -581.685923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.685923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.075582 (E_RNA) where: Base-Base interactions energy: -423.822 where: short stacking energy: -154.788 Base-Backbone interact. energy: -1.085 local terms energy: -157.168054 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 0.390 (S_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: 236 Temperature: 1.100000 Total energy: -557.496624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.496624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.340709 (E_RNA) where: Base-Base interactions energy: -392.670 where: short stacking energy: -145.142 Base-Backbone interact. energy: 0.947 local terms energy: -171.617693 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 5.844 (S_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: 236 Temperature: 1.150000 Total energy: -560.345636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.345636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.419807 (E_RNA) where: Base-Base interactions energy: -400.548 where: short stacking energy: -154.002 Base-Backbone interact. energy: -1.366 local terms energy: -163.506029 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -565.546039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.546039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.595695 (E_RNA) where: Base-Base interactions energy: -403.717 where: short stacking energy: -163.000 Base-Backbone interact. energy: 0.939 local terms energy: -163.817464 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -496.324651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.324651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.469723 (E_RNA) where: Base-Base interactions energy: -354.589 where: short stacking energy: -132.425 Base-Backbone interact. energy: -0.962 local terms energy: -143.918781 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 3.145 (S_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: 236 Temperature: 1.300000 Total energy: -507.151596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.151596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.273834 (E_RNA) where: Base-Base interactions energy: -374.465 where: short stacking energy: -146.007 Base-Backbone interact. energy: -0.120 local terms energy: -135.688863 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -31.851 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -415.715063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.715063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.630092 (E_RNA) where: Base-Base interactions energy: -304.873 where: short stacking energy: -113.576 Base-Backbone interact. energy: 1.318 local terms energy: -122.075905 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -17.243 Dist. restrs. and SS energy: 9.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -652.310892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.310892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.851714 (E_RNA) where: Base-Base interactions energy: -474.810 where: short stacking energy: -178.017 Base-Backbone interact. energy: -0.627 local terms energy: -177.413983 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -649.634855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.634855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.768891 (E_RNA) where: Base-Base interactions energy: -466.056 where: short stacking energy: -176.435 Base-Backbone interact. energy: -0.488 local terms energy: -183.225680 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -597.576135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.576135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.537650 (E_RNA) where: Base-Base interactions energy: -423.926 where: short stacking energy: -171.919 Base-Backbone interact. energy: -0.927 local terms energy: -175.684394 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -594.674438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.674438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.957586 (E_RNA) where: Base-Base interactions energy: -423.822 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.609 local terms energy: -170.526868 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 0.283 (S_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: 237 Temperature: 1.100000 Total energy: -552.432535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.432535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.017890 (E_RNA) where: Base-Base interactions energy: -399.681 where: short stacking energy: -152.117 Base-Backbone interact. energy: -2.288 local terms energy: -156.048567 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 5.585 (S_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: 237 Temperature: 1.150000 Total energy: -565.937673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.937673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.328431 (E_RNA) where: Base-Base interactions energy: -413.711 where: short stacking energy: -167.987 Base-Backbone interact. energy: 1.030 local terms energy: -153.647233 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -548.883564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.883564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.435365 (E_RNA) where: Base-Base interactions energy: -393.772 where: short stacking energy: -160.211 Base-Backbone interact. energy: -1.617 local terms energy: -155.046678 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 1.552 (S_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: 237 Temperature: 1.250000 Total energy: -508.825852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.825852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.556992 (E_RNA) where: Base-Base interactions energy: -375.266 where: short stacking energy: -147.872 Base-Backbone interact. energy: 0.932 local terms energy: -136.222795 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -504.526066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.526066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.024622 (E_RNA) where: Base-Base interactions energy: -354.481 where: short stacking energy: -127.674 Base-Backbone interact. energy: 0.313 local terms energy: -151.856117 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -414.913791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.913791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.039259 (E_RNA) where: Base-Base interactions energy: -315.899 where: short stacking energy: -127.133 Base-Backbone interact. energy: 1.954 local terms energy: -113.094262 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: 12.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -660.897794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.897794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.350685 (E_RNA) where: Base-Base interactions energy: -481.553 where: short stacking energy: -178.923 Base-Backbone interact. energy: -1.002 local terms energy: -178.795166 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. 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: -639.601554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.601554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.950503 (E_RNA) where: Base-Base interactions energy: -454.543 where: short stacking energy: -179.837 Base-Backbone interact. energy: 2.739 local terms energy: -188.146327 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -598.339460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.339460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.092337 (E_RNA) where: Base-Base interactions energy: -427.642 where: short stacking energy: -170.924 Base-Backbone interact. energy: 0.046 local terms energy: -172.496258 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -597.068630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.068630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.840497 (E_RNA) where: Base-Base interactions energy: -409.510 where: short stacking energy: -164.516 Base-Backbone interact. energy: -1.179 local terms energy: -187.151372 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.772 (S_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: 238 Temperature: 1.100000 Total energy: -572.635174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.635174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.355964 (E_RNA) where: Base-Base interactions energy: -400.491 where: short stacking energy: -155.171 Base-Backbone interact. energy: 0.935 local terms energy: -173.800227 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -533.559438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.559438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.467147 (E_RNA) where: Base-Base interactions energy: -380.276 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.493 local terms energy: -158.698227 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -32.832 Dist. restrs. and SS energy: 5.908 (S_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: 238 Temperature: 1.200000 Total energy: -512.414834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.414834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.785834 (E_RNA) where: Base-Base interactions energy: -359.807 where: short stacking energy: -137.203 Base-Backbone interact. energy: 1.166 local terms energy: -159.144495 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -523.763093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.763093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.600615 (E_RNA) where: Base-Base interactions energy: -372.484 where: short stacking energy: -143.055 Base-Backbone interact. energy: -1.270 local terms energy: -151.846637 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -510.681325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.681325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.753753 (E_RNA) where: Base-Base interactions energy: -351.698 where: short stacking energy: -134.246 Base-Backbone interact. energy: -0.452 local terms energy: -161.604007 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -430.526994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.526994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.655815 (E_RNA) where: Base-Base interactions energy: -311.778 where: short stacking energy: -118.545 Base-Backbone interact. energy: 2.744 local terms energy: -125.621956 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -663.058336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.058336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.838786 (E_RNA) where: Base-Base interactions energy: -473.845 where: short stacking energy: -176.780 Base-Backbone interact. energy: -0.327 local terms energy: -189.666770 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -641.049417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.049417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.383209 (E_RNA) where: Base-Base interactions energy: -456.574 where: short stacking energy: -174.400 Base-Backbone interact. energy: 0.797 local terms energy: -185.605806 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -605.471057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.471057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.320555 (E_RNA) where: Base-Base interactions energy: -432.114 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.874 local terms energy: -174.332299 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 1.849 (S_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: 239 Temperature: 1.050000 Total energy: -590.425061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.425061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.870521 (E_RNA) where: Base-Base interactions energy: -411.720 where: short stacking energy: -161.934 Base-Backbone interact. energy: -1.432 local terms energy: -177.718648 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -585.540704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.540704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.876145 (E_RNA) where: Base-Base interactions energy: -424.225 where: short stacking energy: -154.085 Base-Backbone interact. energy: -1.560 local terms energy: -160.091193 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 0.335 (S_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: 239 Temperature: 1.150000 Total energy: -545.000247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.000247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.531411 (E_RNA) where: Base-Base interactions energy: -393.014 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.428 local terms energy: -155.088784 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -534.930283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.930283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.076685 (E_RNA) where: Base-Base interactions energy: -378.557 where: short stacking energy: -149.750 Base-Backbone interact. energy: -0.552 local terms energy: -157.967893 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -509.169191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.169191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.029511 (E_RNA) where: Base-Base interactions energy: -366.457 where: short stacking energy: -144.420 Base-Backbone interact. energy: -0.624 local terms energy: -145.947651 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -544.997203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.997203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.430621 (E_RNA) where: Base-Base interactions energy: -387.458 where: short stacking energy: -143.028 Base-Backbone interact. energy: 0.306 local terms energy: -159.278307 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -419.182138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.182138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.795393 (E_RNA) where: Base-Base interactions energy: -318.359 where: short stacking energy: -126.386 Base-Backbone interact. energy: 0.573 local terms energy: -110.008759 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 8.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -659.314442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.314442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.753074 (E_RNA) where: Base-Base interactions energy: -476.159 where: short stacking energy: -187.602 Base-Backbone interact. energy: 1.154 local terms energy: -184.748799 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -631.581739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.581739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.165156 (E_RNA) where: Base-Base interactions energy: -463.963 where: short stacking energy: -176.467 Base-Backbone interact. energy: -0.812 local terms energy: -171.390773 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -620.843537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.843537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.600962 (E_RNA) where: Base-Base interactions energy: -440.183 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.514 local terms energy: -180.903650 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 0.757 (S_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: 240 Temperature: 1.050000 Total energy: -572.304255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.304255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.967914 (E_RNA) where: Base-Base interactions energy: -401.056 where: short stacking energy: -164.484 Base-Backbone interact. energy: -2.292 local terms energy: -172.620608 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -587.317305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.317305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.618172 (E_RNA) where: Base-Base interactions energy: -421.268 where: short stacking energy: -169.209 Base-Backbone interact. energy: 0.099 local terms energy: -169.449358 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 3.301 (S_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: 240 Temperature: 1.150000 Total energy: -544.222922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.222922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.761510 (E_RNA) where: Base-Base interactions energy: -395.550 where: short stacking energy: -156.012 Base-Backbone interact. energy: 0.849 local terms energy: -150.060249 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -544.795913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.795913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.834128 (E_RNA) where: Base-Base interactions energy: -385.708 where: short stacking energy: -140.659 Base-Backbone interact. energy: -0.774 local terms energy: -159.351310 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -525.872252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.872252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.726421 (E_RNA) where: Base-Base interactions energy: -370.261 where: short stacking energy: -149.275 Base-Backbone interact. energy: -0.235 local terms energy: -160.230757 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -528.582017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.582017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.800665 (E_RNA) where: Base-Base interactions energy: -391.345 where: short stacking energy: -149.746 Base-Backbone interact. energy: -0.809 local terms energy: -139.646757 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -441.242222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.242222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.510571 (E_RNA) where: Base-Base interactions energy: -329.282 where: short stacking energy: -121.757 Base-Backbone interact. energy: -1.585 local terms energy: -118.643686 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -24.816 Dist. restrs. and SS energy: 8.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -663.562401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.562401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.744503 (E_RNA) where: Base-Base interactions energy: -473.192 where: short stacking energy: -177.154 Base-Backbone interact. energy: -0.146 local terms energy: -190.406864 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -640.601876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.601876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.442518 (E_RNA) where: Base-Base interactions energy: -461.849 where: short stacking energy: -181.946 Base-Backbone interact. energy: -2.841 local terms energy: -183.752574 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -600.329841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.329841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.802069 (E_RNA) where: Base-Base interactions energy: -434.532 where: short stacking energy: -168.972 Base-Backbone interact. energy: -1.499 local terms energy: -164.771020 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -572.082790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.082790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.964428 (E_RNA) where: Base-Base interactions energy: -404.003 where: short stacking energy: -151.547 Base-Backbone interact. energy: -0.771 local terms energy: -169.190509 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 1.882 (S_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: 241 Temperature: 1.100000 Total energy: -566.254631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.254631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.567926 (E_RNA) where: Base-Base interactions energy: -411.181 where: short stacking energy: -164.921 Base-Backbone interact. energy: -0.328 local terms energy: -159.058457 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -540.641412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.641412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.910092 (E_RNA) where: Base-Base interactions energy: -376.972 where: short stacking energy: -153.064 Base-Backbone interact. energy: 0.610 local terms energy: -165.547720 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 1.269 (S_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: 241 Temperature: 1.200000 Total energy: -523.018668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.018668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.035087 (E_RNA) where: Base-Base interactions energy: -375.477 where: short stacking energy: -138.386 Base-Backbone interact. energy: -1.115 local terms energy: -148.443548 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -543.568876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.568876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.566590 (E_RNA) where: Base-Base interactions energy: -390.751 where: short stacking energy: -141.145 Base-Backbone interact. energy: 1.524 local terms energy: -156.340102 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -493.072910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.072910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.393142 (E_RNA) where: Base-Base interactions energy: -349.363 where: short stacking energy: -132.196 Base-Backbone interact. energy: 1.934 local terms energy: -149.964682 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -438.325996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.325996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.434307 (E_RNA) where: Base-Base interactions energy: -311.983 where: short stacking energy: -118.964 Base-Backbone interact. energy: 0.591 local terms energy: -130.042937 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -659.680301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.680301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.224046 (E_RNA) where: Base-Base interactions energy: -474.643 where: short stacking energy: -189.136 Base-Backbone interact. energy: 0.663 local terms energy: -186.244153 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -648.090860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.090860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.548373 (E_RNA) where: Base-Base interactions energy: -463.459 where: short stacking energy: -175.043 Base-Backbone interact. energy: -1.533 local terms energy: -184.556553 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 1.458 (S_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: 242 Temperature: 1.000000 Total energy: -591.617722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.617722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.697012 (E_RNA) where: Base-Base interactions energy: -428.877 where: short stacking energy: -158.993 Base-Backbone interact. energy: -1.316 local terms energy: -164.504317 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -590.334866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.334866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.604953 (E_RNA) where: Base-Base interactions energy: -427.451 where: short stacking energy: -155.229 Base-Backbone interact. energy: -1.585 local terms energy: -165.568951 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 4.270 (S_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: 242 Temperature: 1.100000 Total energy: -574.602751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.602751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.597071 (E_RNA) where: Base-Base interactions energy: -427.664 where: short stacking energy: -168.837 Base-Backbone interact. energy: 0.061 local terms energy: -150.993806 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -542.358310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.358310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.415394 (E_RNA) where: Base-Base interactions energy: -383.228 where: short stacking energy: -154.494 Base-Backbone interact. energy: -1.589 local terms energy: -159.598308 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -540.961684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.961684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.410066 (E_RNA) where: Base-Base interactions energy: -387.692 where: short stacking energy: -150.632 Base-Backbone interact. energy: 0.408 local terms energy: -154.126015 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 0.448 (S_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: 242 Temperature: 1.250000 Total energy: -517.542617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.542617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.970066 (E_RNA) where: Base-Base interactions energy: -365.986 where: short stacking energy: -139.424 Base-Backbone interact. energy: -1.664 local terms energy: -151.320024 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. 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: -433.092683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.092683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.017280 (E_RNA) where: Base-Base interactions energy: -300.072 where: short stacking energy: -118.479 Base-Backbone interact. energy: -2.129 local terms energy: -147.815957 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -25.568 Dist. restrs. and SS energy: 16.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -472.118990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.118990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.812169 (E_RNA) where: Base-Base interactions energy: -339.270 where: short stacking energy: -130.211 Base-Backbone interact. energy: -1.804 local terms energy: -132.738272 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -30.046 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -657.953860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.953860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.115497 (E_RNA) where: Base-Base interactions energy: -474.391 where: short stacking energy: -186.217 Base-Backbone interact. energy: 1.377 local terms energy: -185.100801 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -636.029214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.029214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.914870 (E_RNA) where: Base-Base interactions energy: -449.232 where: short stacking energy: -171.876 Base-Backbone interact. energy: -2.242 local terms energy: -185.440619 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 0.886 (S_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: -597.409586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.409586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.224873 (E_RNA) where: Base-Base interactions energy: -430.496 where: short stacking energy: -169.513 Base-Backbone interact. energy: -0.887 local terms energy: -166.840949 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -605.923646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.923646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.725846 (E_RNA) where: Base-Base interactions energy: -444.906 where: short stacking energy: -158.839 Base-Backbone interact. energy: 3.791 local terms energy: -165.611193 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.802 (S_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: 243 Temperature: 1.100000 Total energy: -565.936989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.936989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.451727 (E_RNA) where: Base-Base interactions energy: -400.833 where: short stacking energy: -148.532 Base-Backbone interact. energy: -0.592 local terms energy: -165.027350 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -561.952267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.952267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.704029 (E_RNA) where: Base-Base interactions energy: -405.821 where: short stacking energy: -152.175 Base-Backbone interact. energy: -1.220 local terms energy: -155.663459 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -536.774666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.774666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.078614 (E_RNA) where: Base-Base interactions energy: -387.943 where: short stacking energy: -152.359 Base-Backbone interact. energy: -0.085 local terms energy: -151.050621 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 2.304 (S_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: 243 Temperature: 1.250000 Total energy: -520.429277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.429277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.498744 (E_RNA) where: Base-Base interactions energy: -380.088 where: short stacking energy: -137.568 Base-Backbone interact. energy: 1.915 local terms energy: -143.326008 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -26.347 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -431.282273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.282273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.545979 (E_RNA) where: Base-Base interactions energy: -310.922 where: short stacking energy: -127.247 Base-Backbone interact. energy: -1.145 local terms energy: -130.479288 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 11.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -479.147410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.147410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.036933 (E_RNA) where: Base-Base interactions energy: -358.009 where: short stacking energy: -136.642 Base-Backbone interact. energy: -0.779 local terms energy: -123.249299 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -668.738865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.738865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.273817 (E_RNA) where: Base-Base interactions energy: -488.686 where: short stacking energy: -185.227 Base-Backbone interact. energy: -0.665 local terms energy: -179.923187 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -629.425120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.425120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.804532 (E_RNA) where: Base-Base interactions energy: -435.542 where: short stacking energy: -178.664 Base-Backbone interact. energy: -0.647 local terms energy: -193.614855 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -634.520481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.520481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.772598 (E_RNA) where: Base-Base interactions energy: -461.803 where: short stacking energy: -173.450 Base-Backbone interact. energy: -0.785 local terms energy: -173.184655 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -606.406809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.406809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.795489 (E_RNA) where: Base-Base interactions energy: -446.251 where: short stacking energy: -164.751 Base-Backbone interact. energy: 0.749 local terms energy: -164.293804 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -586.362790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.362790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.150207 (E_RNA) where: Base-Base interactions energy: -424.855 where: short stacking energy: -156.814 Base-Backbone interact. energy: 1.878 local terms energy: -164.173523 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 0.787 (S_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: -555.104308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.104308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.389089 (E_RNA) where: Base-Base interactions energy: -395.493 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.372 local terms energy: -160.524228 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 1.285 (S_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: -533.890637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.890637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.110773 (E_RNA) where: Base-Base interactions energy: -375.868 where: short stacking energy: -138.228 Base-Backbone interact. energy: -0.090 local terms energy: -159.152289 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 1.220 (S_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: 244 Temperature: 1.250000 Total energy: -520.318198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.318198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.380885 (E_RNA) where: Base-Base interactions energy: -375.273 where: short stacking energy: -137.532 Base-Backbone interact. energy: -1.952 local terms energy: -148.156120 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -477.984551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.984551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.536799 (E_RNA) where: Base-Base interactions energy: -340.899 where: short stacking energy: -134.157 Base-Backbone interact. energy: -0.595 local terms energy: -139.043306 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -29.299 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -417.921430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.921430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.124181 (E_RNA) where: Base-Base interactions energy: -299.228 where: short stacking energy: -113.930 Base-Backbone interact. energy: -2.406 local terms energy: -128.490089 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 12.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -657.850640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.850640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.271595 (E_RNA) where: Base-Base interactions energy: -481.551 where: short stacking energy: -174.500 Base-Backbone interact. energy: -1.360 local terms energy: -175.361372 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -636.278024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.278024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.359636 (E_RNA) where: Base-Base interactions energy: -457.691 where: short stacking energy: -172.698 Base-Backbone interact. energy: -0.576 local terms energy: -179.092553 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -625.450197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.450197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.921636 (E_RNA) where: Base-Base interactions energy: -450.656 where: short stacking energy: -176.279 Base-Backbone interact. energy: 1.716 local terms energy: -176.982249 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 0.471 (S_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: 245 Temperature: 1.050000 Total energy: -579.786176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.786176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.446473 (E_RNA) where: Base-Base interactions energy: -422.821 where: short stacking energy: -152.402 Base-Backbone interact. energy: -0.315 local terms energy: -157.309985 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -579.974479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.974479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.704140 (E_RNA) where: Base-Base interactions energy: -410.548 where: short stacking energy: -151.109 Base-Backbone interact. energy: -1.894 local terms energy: -168.261930 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 0.730 (S_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: 245 Temperature: 1.150000 Total energy: -557.676135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.676135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.023575 (E_RNA) where: Base-Base interactions energy: -390.970 where: short stacking energy: -156.524 Base-Backbone interact. energy: -0.676 local terms energy: -168.377486 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 2.347 (S_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: 245 Temperature: 1.200000 Total energy: -532.609616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.609616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.772656 (E_RNA) where: Base-Base interactions energy: -376.311 where: short stacking energy: -139.561 Base-Backbone interact. energy: -1.280 local terms energy: -156.182174 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 1.163 (S_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: 245 Temperature: 1.250000 Total energy: -525.634690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.634690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.526488 (E_RNA) where: Base-Base interactions energy: -374.043 where: short stacking energy: -138.307 Base-Backbone interact. energy: 1.012 local terms energy: -157.495420 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -31.756 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -477.133667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.133667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.966827 (E_RNA) where: Base-Base interactions energy: -349.303 where: short stacking energy: -135.405 Base-Backbone interact. energy: 1.185 local terms energy: -132.848682 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -454.702896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.702896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.405259 (E_RNA) where: Base-Base interactions energy: -338.217 where: short stacking energy: -130.916 Base-Backbone interact. energy: 0.454 local terms energy: -127.642715 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: 10.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -643.844237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.844237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.133036 (E_RNA) where: Base-Base interactions energy: -464.755 where: short stacking energy: -170.745 Base-Backbone interact. energy: 0.072 local terms energy: -179.450128 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -643.429778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.429778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.383629 (E_RNA) where: Base-Base interactions energy: -459.925 where: short stacking energy: -176.813 Base-Backbone interact. energy: -1.296 local terms energy: -183.162918 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -43.082 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -615.055249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.055249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.370669 (E_RNA) where: Base-Base interactions energy: -439.648 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.582 local terms energy: -175.141286 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 0.315 (S_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: 246 Temperature: 1.050000 Total energy: -594.146587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.146587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.572928 (E_RNA) where: Base-Base interactions energy: -416.912 where: short stacking energy: -161.500 Base-Backbone interact. energy: -1.912 local terms energy: -180.748894 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 5.426 (S_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: 246 Temperature: 1.100000 Total energy: -558.852065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.852065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.329807 (E_RNA) where: Base-Base interactions energy: -394.569 where: short stacking energy: -156.307 Base-Backbone interact. energy: -1.112 local terms energy: -165.648206 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -555.858613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.858613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.002246 (E_RNA) where: Base-Base interactions energy: -402.515 where: short stacking energy: -169.366 Base-Backbone interact. energy: -1.174 local terms energy: -158.312956 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -497.287378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.287378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.953010 (E_RNA) where: Base-Base interactions energy: -352.672 where: short stacking energy: -136.829 Base-Backbone interact. energy: -0.718 local terms energy: -151.563111 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 7.666 (S_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: 246 Temperature: 1.250000 Total energy: -506.824498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.824498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.081862 (E_RNA) where: Base-Base interactions energy: -359.502 where: short stacking energy: -141.649 Base-Backbone interact. energy: -0.748 local terms energy: -147.831746 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -25.906 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. 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: -433.289352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.289352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.335148 (E_RNA) where: Base-Base interactions energy: -301.533 where: short stacking energy: -120.378 Base-Backbone interact. energy: -2.057 local terms energy: -141.745339 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 12.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -454.226844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.226844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.711492 (E_RNA) where: Base-Base interactions energy: -331.964 where: short stacking energy: -134.180 Base-Backbone interact. energy: 0.669 local terms energy: -126.416513 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -657.261663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.261663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.897699 (E_RNA) where: Base-Base interactions energy: -470.677 where: short stacking energy: -171.358 Base-Backbone interact. energy: 0.138 local terms energy: -187.358977 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -637.652989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.652989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.289015 (E_RNA) where: Base-Base interactions energy: -459.452 where: short stacking energy: -175.045 Base-Backbone interact. energy: -0.996 local terms energy: -177.841139 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -621.141312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.141312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.360659 (E_RNA) where: Base-Base interactions energy: -441.724 where: short stacking energy: -175.904 Base-Backbone interact. energy: -2.073 local terms energy: -177.562961 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.219 (S_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: 247 Temperature: 1.050000 Total energy: -591.921819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.921819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.249257 (E_RNA) where: Base-Base interactions energy: -423.266 where: short stacking energy: -173.551 Base-Backbone interact. energy: -1.257 local terms energy: -172.726748 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 5.327 (S_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: 247 Temperature: 1.100000 Total energy: -559.158854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.158854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.101373 (E_RNA) where: Base-Base interactions energy: -384.287 where: short stacking energy: -162.517 Base-Backbone interact. energy: -1.013 local terms energy: -176.800669 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -565.581518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.581518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.264850 (E_RNA) where: Base-Base interactions energy: -419.799 where: short stacking energy: -148.282 Base-Backbone interact. energy: 0.806 local terms energy: -147.271556 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -510.579822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.579822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.958364 (E_RNA) where: Base-Base interactions energy: -368.492 where: short stacking energy: -131.672 Base-Backbone interact. energy: 0.082 local terms energy: -144.548968 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 2.379 (S_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: 247 Temperature: 1.250000 Total energy: -531.257201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.257201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.906782 (E_RNA) where: Base-Base interactions energy: -392.740 where: short stacking energy: -163.458 Base-Backbone interact. energy: -1.465 local terms energy: -139.701826 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -450.185557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.185557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.674954 (E_RNA) where: Base-Base interactions energy: -329.424 where: short stacking energy: -132.058 Base-Backbone interact. energy: 0.944 local terms energy: -131.194861 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -473.549950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.549950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.919220 (E_RNA) where: Base-Base interactions energy: -353.106 where: short stacking energy: -132.025 Base-Backbone interact. energy: -0.776 local terms energy: -124.037552 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -646.026080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.026080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.652679 (E_RNA) where: Base-Base interactions energy: -452.305 where: short stacking energy: -171.501 Base-Backbone interact. energy: 2.215 local terms energy: -196.562475 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -639.531060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.531060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.631156 (E_RNA) where: Base-Base interactions energy: -461.616 where: short stacking energy: -163.358 Base-Backbone interact. energy: -3.055 local terms energy: -174.960472 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -623.528163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.528163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.238472 (E_RNA) where: Base-Base interactions energy: -440.781 where: short stacking energy: -157.525 Base-Backbone interact. energy: -1.025 local terms energy: -182.431943 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: 0.710 (S_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: 248 Temperature: 1.050000 Total energy: -588.074511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.074511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.179405 (E_RNA) where: Base-Base interactions energy: -410.984 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.466 local terms energy: -179.729494 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -596.316902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.316902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.477109 (E_RNA) where: Base-Base interactions energy: -421.051 where: short stacking energy: -165.767 Base-Backbone interact. energy: -1.213 local terms energy: -174.213163 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: 0.160 (S_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: 248 Temperature: 1.150000 Total energy: -561.136504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.136504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.274425 (E_RNA) where: Base-Base interactions energy: -390.342 where: short stacking energy: -149.924 Base-Backbone interact. energy: -0.572 local terms energy: -176.360716 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 6.138 (S_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: 248 Temperature: 1.200000 Total energy: -543.012797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.012797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.994217 (E_RNA) where: Base-Base interactions energy: -387.931 where: short stacking energy: -154.327 Base-Backbone interact. energy: 1.735 local terms energy: -158.798071 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 1.981 (S_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: 248 Temperature: 1.250000 Total energy: -542.630603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.630603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.125403 (E_RNA) where: Base-Base interactions energy: -385.158 where: short stacking energy: -154.889 Base-Backbone interact. energy: 0.919 local terms energy: -159.885826 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -490.600742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.600742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.554679 (E_RNA) where: Base-Base interactions energy: -371.645 where: short stacking energy: -137.347 Base-Backbone interact. energy: -1.764 local terms energy: -118.145659 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -430.251651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.251651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.186745 (E_RNA) where: Base-Base interactions energy: -300.929 where: short stacking energy: -118.536 Base-Backbone interact. energy: 1.211 local terms energy: -140.468761 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 9.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -639.941004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.941004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.077860 (E_RNA) where: Base-Base interactions energy: -469.030 where: short stacking energy: -178.281 Base-Backbone interact. energy: -1.115 local terms energy: -169.932117 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -630.059135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.059135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.709956 (E_RNA) where: Base-Base interactions energy: -451.621 where: short stacking energy: -172.465 Base-Backbone interact. energy: -1.025 local terms energy: -178.064693 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -610.224472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.224472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.654594 (E_RNA) where: Base-Base interactions energy: -442.958 where: short stacking energy: -162.316 Base-Backbone interact. energy: -2.763 local terms energy: -164.934155 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -576.381299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.381299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.744000 (E_RNA) where: Base-Base interactions energy: -407.205 where: short stacking energy: -164.753 Base-Backbone interact. energy: -1.156 local terms energy: -168.382321 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 0.363 (S_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: 249 Temperature: 1.100000 Total energy: -594.875986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.875986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.829077 (E_RNA) where: Base-Base interactions energy: -417.113 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.361 local terms energy: -182.354458 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 4.953 (S_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: 249 Temperature: 1.150000 Total energy: -547.137086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.137086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.540917 (E_RNA) where: Base-Base interactions energy: -382.776 where: short stacking energy: -149.616 Base-Backbone interact. energy: -1.520 local terms energy: -164.245565 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -548.302273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.302273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.451966 (E_RNA) where: Base-Base interactions energy: -393.124 where: short stacking energy: -160.689 Base-Backbone interact. energy: 0.496 local terms energy: -157.824059 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -526.272928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.272928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.943178 (E_RNA) where: Base-Base interactions energy: -374.044 where: short stacking energy: -149.668 Base-Backbone interact. energy: -0.405 local terms energy: -153.494273 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 1.670 (S_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: 249 Temperature: 1.300000 Total energy: -498.234629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.234629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.491796 (E_RNA) where: Base-Base interactions energy: -354.250 where: short stacking energy: -133.695 Base-Backbone interact. energy: 0.600 local terms energy: -146.842578 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -439.074450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.074450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.114339 (E_RNA) where: Base-Base interactions energy: -320.761 where: short stacking energy: -121.422 Base-Backbone interact. energy: 0.148 local terms energy: -127.501956 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: 9.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -652.632939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.632939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.113807 (E_RNA) where: Base-Base interactions energy: -470.892 where: short stacking energy: -177.629 Base-Backbone interact. energy: -1.553 local terms energy: -180.668913 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -632.464731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.464731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.002874 (E_RNA) where: Base-Base interactions energy: -458.521 where: short stacking energy: -170.133 Base-Backbone interact. energy: -1.435 local terms energy: -173.045959 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.538 (S_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: 250 Temperature: 1.000000 Total energy: -615.096757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.096757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.420331 (E_RNA) where: Base-Base interactions energy: -439.606 where: short stacking energy: -176.002 Base-Backbone interact. energy: -1.325 local terms energy: -174.489569 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -595.697632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.697632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.802467 (E_RNA) where: Base-Base interactions energy: -420.476 where: short stacking energy: -171.392 Base-Backbone interact. energy: -0.365 local terms energy: -177.961662 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -588.131433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.131433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.764929 (E_RNA) where: Base-Base interactions energy: -416.076 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.439 local terms energy: -172.250379 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 0.633 (S_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: 250 Temperature: 1.150000 Total energy: -562.569649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.569649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.128763 (E_RNA) where: Base-Base interactions energy: -388.719 where: short stacking energy: -165.910 Base-Backbone interact. energy: 2.009 local terms energy: -177.418578 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: 1.559 (S_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: 250 Temperature: 1.200000 Total energy: -546.498805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.498805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.419478 (E_RNA) where: Base-Base interactions energy: -380.663 where: short stacking energy: -147.707 Base-Backbone interact. energy: 0.136 local terms energy: -168.892529 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -521.803236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.803236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.807549 (E_RNA) where: Base-Base interactions energy: -378.039 where: short stacking energy: -146.180 Base-Backbone interact. energy: -0.483 local terms energy: -145.286152 where: bonds (distance) C4'-P energy: -10.899 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 2.004 (S_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: 250 Temperature: 1.300000 Total energy: -507.282275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.282275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.312078 (E_RNA) where: Base-Base interactions energy: -369.324 where: short stacking energy: -139.059 Base-Backbone interact. energy: -0.112 local terms energy: -139.875863 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -430.209039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.209039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.429928 (E_RNA) where: Base-Base interactions energy: -313.720 where: short stacking energy: -120.463 Base-Backbone interact. energy: 0.044 local terms energy: -120.754351 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -25.790 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -638.672726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.672726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.598742 (E_RNA) where: Base-Base interactions energy: -454.184 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.583 local terms energy: -184.832063 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -645.930309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.930309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.041733 (E_RNA) where: Base-Base interactions energy: -463.659 where: short stacking energy: -177.262 Base-Backbone interact. energy: -1.035 local terms energy: -182.347842 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -639.065880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.065880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.464950 (E_RNA) where: Base-Base interactions energy: -472.010 where: short stacking energy: -177.519 Base-Backbone interact. energy: -0.809 local terms energy: -166.645731 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.399 (S_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: 251 Temperature: 1.050000 Total energy: -591.909551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.909551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.984502 (E_RNA) where: Base-Base interactions energy: -423.918 where: short stacking energy: -176.485 Base-Backbone interact. energy: -0.749 local terms energy: -168.317433 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -583.324012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.324012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.079072 (E_RNA) where: Base-Base interactions energy: -419.607 where: short stacking energy: -150.491 Base-Backbone interact. energy: 1.447 local terms energy: -165.919680 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: 0.755 (S_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: 251 Temperature: 1.150000 Total energy: -533.157574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.157574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.365499 (E_RNA) where: Base-Base interactions energy: -368.653 where: short stacking energy: -132.094 Base-Backbone interact. energy: -1.766 local terms energy: -167.946413 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 5.208 (S_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: 251 Temperature: 1.200000 Total energy: -560.829937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.829937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.042197 (E_RNA) where: Base-Base interactions energy: -397.036 where: short stacking energy: -152.145 Base-Backbone interact. energy: 0.070 local terms energy: -165.076333 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -512.144450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.144450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.526638 (E_RNA) where: Base-Base interactions energy: -361.374 where: short stacking energy: -134.415 Base-Backbone interact. energy: -0.389 local terms energy: -152.763215 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 2.382 (S_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: 251 Temperature: 1.300000 Total energy: -505.865614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.865614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.629907 (E_RNA) where: Base-Base interactions energy: -354.704 where: short stacking energy: -133.915 Base-Backbone interact. energy: 4.168 local terms energy: -159.094373 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -403.710269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.710269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.278189 (E_RNA) where: Base-Base interactions energy: -289.486 where: short stacking energy: -105.092 Base-Backbone interact. energy: -0.417 local terms energy: -124.375200 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: 10.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -653.984558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.984558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.766735 (E_RNA) where: Base-Base interactions energy: -473.716 where: short stacking energy: -182.468 Base-Backbone interact. energy: 1.037 local terms energy: -182.088232 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -644.275078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.275078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.888829 (E_RNA) where: Base-Base interactions energy: -461.660 where: short stacking energy: -181.427 Base-Backbone interact. energy: -0.783 local terms energy: -182.445944 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: 0.614 (S_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: 252 Temperature: 1.000000 Total energy: -602.936358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.936358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.562588 (E_RNA) where: Base-Base interactions energy: -425.772 where: short stacking energy: -166.573 Base-Backbone interact. energy: -1.480 local terms energy: -176.309822 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -618.675779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.675779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.721714 (E_RNA) where: Base-Base interactions energy: -459.705 where: short stacking energy: -171.667 Base-Backbone interact. energy: -1.854 local terms energy: -158.162717 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -595.698367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.698367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.208598 (E_RNA) where: Base-Base interactions energy: -426.569 where: short stacking energy: -171.193 Base-Backbone interact. energy: -1.330 local terms energy: -168.309820 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 0.510 (S_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: 252 Temperature: 1.150000 Total energy: -550.967357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.967357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.152964 (E_RNA) where: Base-Base interactions energy: -387.947 where: short stacking energy: -154.748 Base-Backbone interact. energy: -0.482 local terms energy: -164.724490 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 2.186 (S_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: 252 Temperature: 1.200000 Total energy: -549.609380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.609380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.056492 (E_RNA) where: Base-Base interactions energy: -382.792 where: short stacking energy: -155.695 Base-Backbone interact. energy: -1.180 local terms energy: -166.085008 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -477.332078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.332078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.721700 (E_RNA) where: Base-Base interactions energy: -324.778 where: short stacking energy: -122.953 Base-Backbone interact. energy: 1.077 local terms energy: -155.020833 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 1.390 (S_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: 252 Temperature: 1.300000 Total energy: -505.853922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.853922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.689903 (E_RNA) where: Base-Base interactions energy: -367.678 where: short stacking energy: -139.403 Base-Backbone interact. energy: 1.187 local terms energy: -140.199067 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -32.067 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -423.970082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.970082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.919202 (E_RNA) where: Base-Base interactions energy: -302.494 where: short stacking energy: -125.187 Base-Backbone interact. energy: -1.036 local terms energy: -127.389506 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -29.988 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -658.633707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.633707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.133085 (E_RNA) where: Base-Base interactions energy: -474.315 where: short stacking energy: -172.703 Base-Backbone interact. energy: 1.345 local terms energy: -186.163525 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.499 (S_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: -613.362496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.362496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.733551 (E_RNA) where: Base-Base interactions energy: -431.114 where: short stacking energy: -157.581 Base-Backbone interact. energy: 0.018 local terms energy: -182.637879 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.371 (S_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: 253 Temperature: 1.000000 Total energy: -613.989461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.989461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.046894 (E_RNA) where: Base-Base interactions energy: -436.265 where: short stacking energy: -161.940 Base-Backbone interact. energy: 0.182 local terms energy: -178.963562 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -615.037173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.037173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.243773 (E_RNA) where: Base-Base interactions energy: -454.809 where: short stacking energy: -170.757 Base-Backbone interact. energy: -0.786 local terms energy: -159.648272 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -595.854505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.854505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.774047 (E_RNA) where: Base-Base interactions energy: -425.252 where: short stacking energy: -166.588 Base-Backbone interact. energy: 0.471 local terms energy: -171.993483 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.920 (S_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: 253 Temperature: 1.150000 Total energy: -568.540960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.540960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.032720 (E_RNA) where: Base-Base interactions energy: -409.368 where: short stacking energy: -155.509 Base-Backbone interact. energy: -1.402 local terms energy: -158.262795 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -553.319994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.319994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.513457 (E_RNA) where: Base-Base interactions energy: -398.414 where: short stacking energy: -158.218 Base-Backbone interact. energy: 0.490 local terms energy: -161.589635 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 6.193 (S_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: 253 Temperature: 1.250000 Total energy: -515.262748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.262748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.225731 (E_RNA) where: Base-Base interactions energy: -371.482 where: short stacking energy: -142.848 Base-Backbone interact. energy: -0.325 local terms energy: -145.417956 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -28.002 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -474.190345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.190345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.483347 (E_RNA) where: Base-Base interactions energy: -354.288 where: short stacking energy: -137.612 Base-Backbone interact. energy: 2.096 local terms energy: -128.291382 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -445.641962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.641962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.111656 (E_RNA) where: Base-Base interactions energy: -331.200 where: short stacking energy: -131.091 Base-Backbone interact. energy: 0.221 local terms energy: -131.132184 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 16.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -650.402664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.402664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.209306 (E_RNA) where: Base-Base interactions energy: -470.888 where: short stacking energy: -178.808 Base-Backbone interact. energy: 1.189 local terms energy: -181.510298 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.807 (S_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: 254 Temperature: 0.950000 Total energy: -606.311581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.311581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.868900 (E_RNA) where: Base-Base interactions energy: -431.587 where: short stacking energy: -181.113 Base-Backbone interact. energy: 0.129 local terms energy: -178.410534 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -622.009661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.009661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.928125 (E_RNA) where: Base-Base interactions energy: -440.132 where: short stacking energy: -157.427 Base-Backbone interact. energy: -1.963 local terms energy: -180.833457 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -601.812409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.812409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.552735 (E_RNA) where: Base-Base interactions energy: -438.753 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.771 local terms energy: -163.028164 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -613.004657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.004657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.934493 (E_RNA) where: Base-Base interactions energy: -448.067 where: short stacking energy: -173.705 Base-Backbone interact. energy: -2.179 local terms energy: -163.687863 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 0.930 (S_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: 254 Temperature: 1.150000 Total energy: -563.657526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.657526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.081468 (E_RNA) where: Base-Base interactions energy: -394.536 where: short stacking energy: -153.895 Base-Backbone interact. energy: -1.815 local terms energy: -171.730478 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -42.606 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -541.430947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.430947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.700633 (E_RNA) where: Base-Base interactions energy: -379.232 where: short stacking energy: -149.237 Base-Backbone interact. energy: -0.716 local terms energy: -165.753365 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 4.270 (S_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: 254 Temperature: 1.250000 Total energy: -511.173166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.173166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.130156 (E_RNA) where: Base-Base interactions energy: -347.267 where: short stacking energy: -126.791 Base-Backbone interact. energy: -1.375 local terms energy: -164.488371 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -491.198889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.198889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.735425 (E_RNA) where: Base-Base interactions energy: -341.003 where: short stacking energy: -127.481 Base-Backbone interact. energy: -0.112 local terms energy: -151.620598 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -436.691736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.691736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.462874 (E_RNA) where: Base-Base interactions energy: -315.349 where: short stacking energy: -113.363 Base-Backbone interact. energy: -1.407 local terms energy: -126.706803 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 6.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -648.853592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.853592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.339044 (E_RNA) where: Base-Base interactions energy: -460.407 where: short stacking energy: -166.655 Base-Backbone interact. energy: -1.070 local terms energy: -187.861693 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -642.041516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.041516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.408400 (E_RNA) where: Base-Base interactions energy: -455.946 where: short stacking energy: -170.770 Base-Backbone interact. energy: -1.367 local terms energy: -185.094862 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.367 (S_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: 255 Temperature: 1.000000 Total energy: -608.771789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.771789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.269456 (E_RNA) where: Base-Base interactions energy: -445.549 where: short stacking energy: -179.607 Base-Backbone interact. energy: 0.452 local terms energy: -164.173014 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -585.910438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.910438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.924934 (E_RNA) where: Base-Base interactions energy: -424.804 where: short stacking energy: -165.600 Base-Backbone interact. energy: 1.006 local terms energy: -166.126321 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -607.136290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.136290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.014564 (E_RNA) where: Base-Base interactions energy: -440.966 where: short stacking energy: -157.757 Base-Backbone interact. energy: -1.362 local terms energy: -165.686707 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.878 (S_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: 255 Temperature: 1.150000 Total energy: -549.566878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.566878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.201342 (E_RNA) where: Base-Base interactions energy: -398.555 where: short stacking energy: -157.536 Base-Backbone interact. energy: 3.696 local terms energy: -155.342449 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 0.634 (S_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: 255 Temperature: 1.200000 Total energy: -545.499976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.499976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.926646 (E_RNA) where: Base-Base interactions energy: -383.982 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.318 local terms energy: -164.625834 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -545.810863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.810863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.728953 (E_RNA) where: Base-Base interactions energy: -398.557 where: short stacking energy: -151.910 Base-Backbone interact. energy: -0.161 local terms energy: -148.011882 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 0.918 (S_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: 255 Temperature: 1.300000 Total energy: -493.534425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.534425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.645282 (E_RNA) where: Base-Base interactions energy: -357.972 where: short stacking energy: -151.834 Base-Backbone interact. energy: -0.816 local terms energy: -138.856946 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -32.354 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -434.964675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.964675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.165198 (E_RNA) where: Base-Base interactions energy: -303.783 where: short stacking energy: -118.444 Base-Backbone interact. energy: -1.004 local terms energy: -139.377732 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: 9.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -639.496012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.496012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.007805 (E_RNA) where: Base-Base interactions energy: -459.807 where: short stacking energy: -170.996 Base-Backbone interact. energy: -0.189 local terms energy: -180.012190 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -638.872096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.872096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.106868 (E_RNA) where: Base-Base interactions energy: -455.539 where: short stacking energy: -163.533 Base-Backbone interact. energy: 0.300 local terms energy: -183.868488 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.235 (S_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: 256 Temperature: 1.000000 Total energy: -613.576563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.576563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.194380 (E_RNA) where: Base-Base interactions energy: -446.442 where: short stacking energy: -183.565 Base-Backbone interact. energy: 1.618 local terms energy: -169.370423 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.618 (S_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: 256 Temperature: 1.050000 Total energy: -589.160164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.160164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.533169 (E_RNA) where: Base-Base interactions energy: -409.711 where: short stacking energy: -152.026 Base-Backbone interact. energy: -0.924 local terms energy: -178.898844 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -574.398941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.398941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.476909 (E_RNA) where: Base-Base interactions energy: -410.788 where: short stacking energy: -154.001 Base-Backbone interact. energy: 2.225 local terms energy: -166.913664 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: 1.078 (S_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: 256 Temperature: 1.150000 Total energy: -535.133336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.133336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.485277 (E_RNA) where: Base-Base interactions energy: -377.856 where: short stacking energy: -139.371 Base-Backbone interact. energy: -0.506 local terms energy: -157.123919 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -576.361892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.361892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.501513 (E_RNA) where: Base-Base interactions energy: -424.380 where: short stacking energy: -154.706 Base-Backbone interact. energy: -0.415 local terms energy: -155.706616 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -538.729864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.729864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.210916 (E_RNA) where: Base-Base interactions energy: -387.473 where: short stacking energy: -146.697 Base-Backbone interact. energy: -0.630 local terms energy: -153.107514 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 2.481 (S_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: 256 Temperature: 1.300000 Total energy: -506.181458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.181458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.717738 (E_RNA) where: Base-Base interactions energy: -360.699 where: short stacking energy: -134.168 Base-Backbone interact. energy: -0.396 local terms energy: -145.623279 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -32.407 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -397.317971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.317971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.001634 (E_RNA) where: Base-Base interactions energy: -285.400 where: short stacking energy: -102.403 Base-Backbone interact. energy: 0.563 local terms energy: -122.164592 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -25.967 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -655.059352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.059352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.880896 (E_RNA) where: Base-Base interactions energy: -476.060 where: short stacking energy: -185.256 Base-Backbone interact. energy: -1.636 local terms energy: -178.184998 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -642.971144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.971144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.081598 (E_RNA) where: Base-Base interactions energy: -459.236 where: short stacking energy: -178.158 Base-Backbone interact. energy: -2.154 local terms energy: -182.691273 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 1.110 (S_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: 257 Temperature: 1.000000 Total energy: -615.052258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.052258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.312362 (E_RNA) where: Base-Base interactions energy: -439.534 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.794 local terms energy: -174.984890 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -617.740543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.740543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.073407 (E_RNA) where: Base-Base interactions energy: -444.175 where: short stacking energy: -171.927 Base-Backbone interact. energy: -2.254 local terms energy: -171.644074 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -588.139837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.139837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.153791 (E_RNA) where: Base-Base interactions energy: -419.877 where: short stacking energy: -158.076 Base-Backbone interact. energy: -1.071 local terms energy: -168.205879 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 1.014 (S_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: 257 Temperature: 1.150000 Total energy: -597.765998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.765998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.148420 (E_RNA) where: Base-Base interactions energy: -436.325 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.583 local terms energy: -161.240149 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.382 (S_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: 257 Temperature: 1.200000 Total energy: -545.499216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.499216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.922756 (E_RNA) where: Base-Base interactions energy: -402.478 where: short stacking energy: -145.367 Base-Backbone interact. energy: -0.404 local terms energy: -145.039920 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -517.007755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.007755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.817909 (E_RNA) where: Base-Base interactions energy: -373.518 where: short stacking energy: -135.950 Base-Backbone interact. energy: -1.335 local terms energy: -146.965184 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 4.810 (S_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: 257 Temperature: 1.300000 Total energy: -491.701750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.701750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.622003 (E_RNA) where: Base-Base interactions energy: -363.204 where: short stacking energy: -136.989 Base-Backbone interact. energy: -0.581 local terms energy: -129.836490 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -26.336 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -434.686227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.686227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.855549 (E_RNA) where: Base-Base interactions energy: -322.469 where: short stacking energy: -121.450 Base-Backbone interact. energy: -0.777 local terms energy: -121.609525 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 10.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -641.069635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.069635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.664935 (E_RNA) where: Base-Base interactions energy: -469.684 where: short stacking energy: -171.578 Base-Backbone interact. energy: -2.405 local terms energy: -169.575644 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -630.280099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.280099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.190570 (E_RNA) where: Base-Base interactions energy: -456.773 where: short stacking energy: -176.140 Base-Backbone interact. energy: -1.525 local terms energy: -173.892468 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -631.490158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.490158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.590182 (E_RNA) where: Base-Base interactions energy: -464.568 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.225 local terms energy: -166.797208 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -611.051002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.051002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.806956 (E_RNA) where: Base-Base interactions energy: -443.202 where: short stacking energy: -168.505 Base-Backbone interact. energy: -1.666 local terms energy: -166.939820 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -615.933210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.933210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.220581 (E_RNA) where: Base-Base interactions energy: -448.418 where: short stacking energy: -163.328 Base-Backbone interact. energy: -2.893 local terms energy: -164.909611 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -553.294434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.294434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.653128 (E_RNA) where: Base-Base interactions energy: -400.441 where: short stacking energy: -160.699 Base-Backbone interact. energy: 1.870 local terms energy: -158.081996 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -525.755568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.755568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.156947 (E_RNA) where: Base-Base interactions energy: -380.942 where: short stacking energy: -132.133 Base-Backbone interact. energy: -2.464 local terms energy: -143.750108 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 1.401 (S_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: 258 Temperature: 1.250000 Total energy: -538.050328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.050328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.857745 (E_RNA) where: Base-Base interactions energy: -404.764 where: short stacking energy: -152.532 Base-Backbone interact. energy: -1.494 local terms energy: -134.599752 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 2.807 (S_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: 258 Temperature: 1.300000 Total energy: -525.306832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.306832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.053932 (E_RNA) where: Base-Base interactions energy: -378.631 where: short stacking energy: -140.464 Base-Backbone interact. energy: 0.082 local terms energy: -148.504929 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -32.833 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -439.662674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.662674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.046277 (E_RNA) where: Base-Base interactions energy: -315.061 where: short stacking energy: -127.066 Base-Backbone interact. energy: 0.401 local terms energy: -139.386775 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 14.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -640.054567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.054567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.200105 (E_RNA) where: Base-Base interactions energy: -451.196 where: short stacking energy: -175.237 Base-Backbone interact. energy: -1.318 local terms energy: -194.686332 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 7.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -640.883763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.883763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.232733 (E_RNA) where: Base-Base interactions energy: -456.186 where: short stacking energy: -177.619 Base-Backbone interact. energy: 3.793 local terms energy: -193.839546 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 5.349 (S_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: -626.184135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.184135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.206133 (E_RNA) where: Base-Base interactions energy: -458.771 where: short stacking energy: -172.272 Base-Backbone interact. energy: -1.568 local terms energy: -166.866986 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -588.687748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.687748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.296627 (E_RNA) where: Base-Base interactions energy: -430.651 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.802 local terms energy: -157.843336 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -603.585519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.585519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.334262 (E_RNA) where: Base-Base interactions energy: -441.392 where: short stacking energy: -165.062 Base-Backbone interact. energy: 2.931 local terms energy: -165.873482 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -544.447089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.447089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.674729 (E_RNA) where: Base-Base interactions energy: -384.200 where: short stacking energy: -152.022 Base-Backbone interact. energy: 0.204 local terms energy: -164.679414 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -538.593555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.593555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.641539 (E_RNA) where: Base-Base interactions energy: -398.891 where: short stacking energy: -155.467 Base-Backbone interact. energy: -0.650 local terms energy: -147.100894 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 8.048 (S_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: 259 Temperature: 1.250000 Total energy: -503.045788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.045788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.172756 (E_RNA) where: Base-Base interactions energy: -378.793 where: short stacking energy: -147.125 Base-Backbone interact. energy: -0.608 local terms energy: -128.771756 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 5.127 (S_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: 259 Temperature: 1.300000 Total energy: -515.198468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.198468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.717600 (E_RNA) where: Base-Base interactions energy: -369.369 where: short stacking energy: -153.715 Base-Backbone interact. energy: 1.636 local terms energy: -150.985319 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -440.502821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.502821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.173672 (E_RNA) where: Base-Base interactions energy: -320.953 where: short stacking energy: -129.109 Base-Backbone interact. energy: -1.411 local terms energy: -129.809144 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 11.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -649.688070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.688070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.347849 (E_RNA) where: Base-Base interactions energy: -476.910 where: short stacking energy: -186.444 Base-Backbone interact. energy: -1.143 local terms energy: -173.294270 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -639.535527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.535527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.065656 (E_RNA) where: Base-Base interactions energy: -468.622 where: short stacking energy: -170.958 Base-Backbone interact. energy: -2.606 local terms energy: -168.837674 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 0.530 (S_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: 260 Temperature: 1.000000 Total energy: -616.146693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.146693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.237631 (E_RNA) where: Base-Base interactions energy: -442.355 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.358 local terms energy: -174.524588 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -601.731619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.731619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.179328 (E_RNA) where: Base-Base interactions energy: -419.907 where: short stacking energy: -150.310 Base-Backbone interact. energy: -0.010 local terms energy: -182.262691 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -580.331370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.331370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.788407 (E_RNA) where: Base-Base interactions energy: -422.635 where: short stacking energy: -152.799 Base-Backbone interact. energy: -1.171 local terms energy: -156.982049 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -542.042152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.042152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.448081 (E_RNA) where: Base-Base interactions energy: -386.424 where: short stacking energy: -161.127 Base-Backbone interact. energy: -0.360 local terms energy: -156.664565 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -545.549612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.549612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.289341 (E_RNA) where: Base-Base interactions energy: -391.156 where: short stacking energy: -143.123 Base-Backbone interact. energy: -1.126 local terms energy: -159.007533 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 5.740 (S_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: 260 Temperature: 1.250000 Total energy: -515.675840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.675840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.728424 (E_RNA) where: Base-Base interactions energy: -358.642 where: short stacking energy: -147.777 Base-Backbone interact. energy: 3.954 local terms energy: -164.040647 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 3.053 (S_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: 260 Temperature: 1.300000 Total energy: -504.929931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.929931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.532351 (E_RNA) where: Base-Base interactions energy: -376.633 where: short stacking energy: -146.204 Base-Backbone interact. energy: -0.435 local terms energy: -130.463669 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -28.343 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -447.106930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.106930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.154275 (E_RNA) where: Base-Base interactions energy: -321.099 where: short stacking energy: -115.746 Base-Backbone interact. energy: -1.133 local terms energy: -133.922085 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 9.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -648.196782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.196782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.678225 (E_RNA) where: Base-Base interactions energy: -466.307 where: short stacking energy: -174.488 Base-Backbone interact. energy: -0.508 local terms energy: -181.863627 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -652.749847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.749847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.625424 (E_RNA) where: Base-Base interactions energy: -458.308 where: short stacking energy: -176.111 Base-Backbone interact. energy: -0.916 local terms energy: -194.400999 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -636.775073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.775073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.479204 (E_RNA) where: Base-Base interactions energy: -450.114 where: short stacking energy: -177.068 Base-Backbone interact. energy: -0.797 local terms energy: -186.568584 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 0.704 (S_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: 261 Temperature: 1.050000 Total energy: -614.542376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.542376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.379462 (E_RNA) where: Base-Base interactions energy: -437.349 where: short stacking energy: -160.714 Base-Backbone interact. energy: -0.165 local terms energy: -179.866365 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -595.513625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.513625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.994517 (E_RNA) where: Base-Base interactions energy: -430.645 where: short stacking energy: -154.357 Base-Backbone interact. energy: -0.913 local terms energy: -164.437182 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -555.746554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.746554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.377955 (E_RNA) where: Base-Base interactions energy: -384.842 where: short stacking energy: -155.267 Base-Backbone interact. energy: -0.906 local terms energy: -170.630083 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -528.085399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.085399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.693453 (E_RNA) where: Base-Base interactions energy: -373.617 where: short stacking energy: -142.332 Base-Backbone interact. energy: 0.183 local terms energy: -155.259280 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 0.608 (S_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: 261 Temperature: 1.250000 Total energy: -553.778803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.778803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.677238 (E_RNA) where: Base-Base interactions energy: -396.864 where: short stacking energy: -143.316 Base-Backbone interact. energy: 0.628 local terms energy: -158.441248 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 0.898 (S_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: 261 Temperature: 1.300000 Total energy: -519.460213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.460213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.293801 (E_RNA) where: Base-Base interactions energy: -378.413 where: short stacking energy: -151.562 Base-Backbone interact. energy: -0.206 local terms energy: -141.674614 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -426.277733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.277733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.384120 (E_RNA) where: Base-Base interactions energy: -306.157 where: short stacking energy: -122.196 Base-Backbone interact. energy: 0.756 local terms energy: -129.982970 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -26.521 Dist. restrs. and SS energy: 9.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -658.200253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.200253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.926659 (E_RNA) where: Base-Base interactions energy: -476.741 where: short stacking energy: -179.195 Base-Backbone interact. energy: -2.984 local terms energy: -179.201653 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -643.054663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.054663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.398121 (E_RNA) where: Base-Base interactions energy: -473.856 where: short stacking energy: -173.525 Base-Backbone interact. energy: -0.692 local terms energy: -168.850344 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -637.951142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.951142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.480170 (E_RNA) where: Base-Base interactions energy: -466.974 where: short stacking energy: -175.827 Base-Backbone interact. energy: 1.360 local terms energy: -172.866040 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 0.529 (S_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: 262 Temperature: 1.050000 Total energy: -611.769839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.769839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.403417 (E_RNA) where: Base-Base interactions energy: -432.018 where: short stacking energy: -154.963 Base-Backbone interact. energy: -1.925 local terms energy: -179.460911 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -580.440213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.440213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.575210 (E_RNA) where: Base-Base interactions energy: -421.923 where: short stacking energy: -155.678 Base-Backbone interact. energy: -1.072 local terms energy: -158.580198 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -544.365670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.365670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.917098 (E_RNA) where: Base-Base interactions energy: -376.912 where: short stacking energy: -149.169 Base-Backbone interact. energy: -0.558 local terms energy: -167.446978 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -562.723805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.723805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.272654 (E_RNA) where: Base-Base interactions energy: -406.918 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.099 local terms energy: -156.255438 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -512.533162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.533162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.091254 (E_RNA) where: Base-Base interactions energy: -364.738 where: short stacking energy: -147.216 Base-Backbone interact. energy: -0.275 local terms energy: -158.078485 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 10.558 (S_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: 262 Temperature: 1.300000 Total energy: -498.263900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.263900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.562969 (E_RNA) where: Base-Base interactions energy: -372.782 where: short stacking energy: -155.104 Base-Backbone interact. energy: -1.103 local terms energy: -125.677755 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -398.377733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.377733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.993115 (E_RNA) where: Base-Base interactions energy: -272.616 where: short stacking energy: -106.898 Base-Backbone interact. energy: -0.675 local terms energy: -137.701223 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -26.454 Dist. restrs. and SS energy: 12.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -657.832582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.832582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.167156 (E_RNA) where: Base-Base interactions energy: -479.396 where: short stacking energy: -175.807 Base-Backbone interact. energy: -1.559 local terms energy: -177.211933 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -649.590922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.590922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.617603 (E_RNA) where: Base-Base interactions energy: -468.069 where: short stacking energy: -177.778 Base-Backbone interact. energy: -0.774 local terms energy: -181.774681 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 1.027 (S_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: 263 Temperature: 1.000000 Total energy: -630.358979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.358979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.766311 (E_RNA) where: Base-Base interactions energy: -448.755 where: short stacking energy: -168.641 Base-Backbone interact. energy: -1.627 local terms energy: -180.383828 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: 0.407 (S_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: 263 Temperature: 1.050000 Total energy: -616.227554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.227554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.707242 (E_RNA) where: Base-Base interactions energy: -452.017 where: short stacking energy: -169.978 Base-Backbone interact. energy: 0.867 local terms energy: -165.557864 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -602.851777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.851777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.180991 (E_RNA) where: Base-Base interactions energy: -428.884 where: short stacking energy: -165.283 Base-Backbone interact. energy: -1.949 local terms energy: -173.348047 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -544.317026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.317026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.762130 (E_RNA) where: Base-Base interactions energy: -382.679 where: short stacking energy: -150.389 Base-Backbone interact. energy: -2.582 local terms energy: -160.501120 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -551.309401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.309401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.797419 (E_RNA) where: Base-Base interactions energy: -393.788 where: short stacking energy: -153.421 Base-Backbone interact. energy: 0.820 local terms energy: -159.829809 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 1.488 (S_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: 263 Temperature: 1.250000 Total energy: -507.283900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.283900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.138694 (E_RNA) where: Base-Base interactions energy: -364.574 where: short stacking energy: -137.801 Base-Backbone interact. energy: -0.746 local terms energy: -144.818401 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -508.091176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.091176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.153172 (E_RNA) where: Base-Base interactions energy: -374.280 where: short stacking energy: -146.703 Base-Backbone interact. energy: 2.096 local terms energy: -137.969054 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -30.245 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -393.449231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.449231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.294158 (E_RNA) where: Base-Base interactions energy: -291.632 where: short stacking energy: -114.155 Base-Backbone interact. energy: -1.699 local terms energy: -108.963626 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 8.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -642.602758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.602758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.894255 (E_RNA) where: Base-Base interactions energy: -465.392 where: short stacking energy: -183.429 Base-Backbone interact. energy: -2.540 local terms energy: -174.962162 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -629.235337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.235337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.976806 (E_RNA) where: Base-Base interactions energy: -463.139 where: short stacking energy: -166.222 Base-Backbone interact. energy: 1.571 local terms energy: -171.408573 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 3.741 (S_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: 264 Temperature: 1.000000 Total energy: -628.480110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.480110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.695603 (E_RNA) where: Base-Base interactions energy: -456.973 where: short stacking energy: -167.325 Base-Backbone interact. energy: -2.062 local terms energy: -170.660928 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -616.338179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.338179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.810465 (E_RNA) where: Base-Base interactions energy: -452.460 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.819 local terms energy: -163.531436 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. 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: -598.654600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.654600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.404890 (E_RNA) where: Base-Base interactions energy: -437.934 where: short stacking energy: -167.030 Base-Backbone interact. energy: -1.623 local terms energy: -159.847440 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -556.168099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.168099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.772183 (E_RNA) where: Base-Base interactions energy: -394.257 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.383 local terms energy: -165.132662 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 3.604 (S_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: 264 Temperature: 1.200000 Total energy: -529.462435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.462435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.588453 (E_RNA) where: Base-Base interactions energy: -381.867 where: short stacking energy: -158.048 Base-Backbone interact. energy: 0.241 local terms energy: -152.962168 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 5.126 (S_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: 264 Temperature: 1.250000 Total energy: -530.329866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.329866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.954122 (E_RNA) where: Base-Base interactions energy: -386.820 where: short stacking energy: -143.955 Base-Backbone interact. energy: 1.006 local terms energy: -145.139972 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -502.084659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.084659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.585127 (E_RNA) where: Base-Base interactions energy: -367.869 where: short stacking energy: -142.798 Base-Backbone interact. energy: -0.507 local terms energy: -139.209182 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -421.187759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.187759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.919685 (E_RNA) where: Base-Base interactions energy: -303.261 where: short stacking energy: -121.393 Base-Backbone interact. energy: 0.038 local terms energy: -124.696765 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -26.477 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -640.246427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.246427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.968160 (E_RNA) where: Base-Base interactions energy: -459.241 where: short stacking energy: -166.927 Base-Backbone interact. energy: 0.403 local terms energy: -182.130266 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -637.089640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.089640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.723108 (E_RNA) where: Base-Base interactions energy: -465.398 where: short stacking energy: -167.677 Base-Backbone interact. energy: -1.914 local terms energy: -170.411908 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -610.725857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.725857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.669915 (E_RNA) where: Base-Base interactions energy: -434.476 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.702 local terms energy: -178.492054 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 2.944 (S_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: 265 Temperature: 1.050000 Total energy: -616.202183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.202183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.750318 (E_RNA) where: Base-Base interactions energy: -449.901 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.551 local terms energy: -166.297919 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. 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: -596.471153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.471153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.452300 (E_RNA) where: Base-Base interactions energy: -441.290 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.807 local terms energy: -156.355649 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 1.981 (S_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: 265 Temperature: 1.150000 Total energy: -565.798582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.798582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.347567 (E_RNA) where: Base-Base interactions energy: -389.006 where: short stacking energy: -173.516 Base-Backbone interact. energy: -2.082 local terms energy: -176.260291 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -528.479423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.479423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.473689 (E_RNA) where: Base-Base interactions energy: -375.218 where: short stacking energy: -145.979 Base-Backbone interact. energy: 0.147 local terms energy: -156.402312 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -535.670096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.670096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.339032 (E_RNA) where: Base-Base interactions energy: -375.612 where: short stacking energy: -140.316 Base-Backbone interact. energy: -0.288 local terms energy: -160.439340 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 0.669 (S_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: -533.389404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.389404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.697936 (E_RNA) where: Base-Base interactions energy: -401.926 where: short stacking energy: -148.384 Base-Backbone interact. energy: 0.403 local terms energy: -132.175367 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -462.201491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.201491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.914149 (E_RNA) where: Base-Base interactions energy: -327.602 where: short stacking energy: -124.749 Base-Backbone interact. energy: 1.402 local terms energy: -142.713593 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -27.301 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -658.413471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.413471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.554884 (E_RNA) where: Base-Base interactions energy: -478.571 where: short stacking energy: -177.412 Base-Backbone interact. energy: -0.876 local terms energy: -179.107302 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -646.833139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.833139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.562129 (E_RNA) where: Base-Base interactions energy: -462.061 where: short stacking energy: -171.315 Base-Backbone interact. energy: -2.694 local terms energy: -182.806417 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 0.729 (S_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: 266 Temperature: 1.000000 Total energy: -618.053843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.053843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.354979 (E_RNA) where: Base-Base interactions energy: -447.906 where: short stacking energy: -166.958 Base-Backbone interact. energy: -1.298 local terms energy: -169.151173 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -600.971695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.971695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.088180 (E_RNA) where: Base-Base interactions energy: -434.677 where: short stacking energy: -157.263 Base-Backbone interact. energy: -0.494 local terms energy: -170.916281 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 5.116 (S_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: 266 Temperature: 1.100000 Total energy: -564.831796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.831796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.578268 (E_RNA) where: Base-Base interactions energy: -398.780 where: short stacking energy: -151.663 Base-Backbone interact. energy: -0.438 local terms energy: -167.360050 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -576.202846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.202846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.635896 (E_RNA) where: Base-Base interactions energy: -426.574 where: short stacking energy: -146.997 Base-Backbone interact. energy: -0.597 local terms energy: -151.465053 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 2.433 (S_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: 266 Temperature: 1.200000 Total energy: -531.836807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.836807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.744064 (E_RNA) where: Base-Base interactions energy: -377.805 where: short stacking energy: -153.173 Base-Backbone interact. energy: -0.314 local terms energy: -156.625057 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -515.712370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.712370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.222487 (E_RNA) where: Base-Base interactions energy: -370.477 where: short stacking energy: -145.627 Base-Backbone interact. energy: 4.643 local terms energy: -151.388571 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 1.510 (S_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: 266 Temperature: 1.300000 Total energy: -511.915399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.915399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.259339 (E_RNA) where: Base-Base interactions energy: -384.324 where: short stacking energy: -151.263 Base-Backbone interact. energy: -0.653 local terms energy: -128.282542 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -436.331719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.331719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.933200 (E_RNA) where: Base-Base interactions energy: -319.940 where: short stacking energy: -109.794 Base-Backbone interact. energy: -1.091 local terms energy: -121.902370 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -28.367 Dist. restrs. and SS energy: 6.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -647.793559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.793559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.856362 (E_RNA) where: Base-Base interactions energy: -470.149 where: short stacking energy: -173.644 Base-Backbone interact. energy: -1.300 local terms energy: -176.406943 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: 0.063 (S_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: 267 Temperature: 0.950000 Total energy: -627.311760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.311760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.695623 (E_RNA) where: Base-Base interactions energy: -451.735 where: short stacking energy: -168.440 Base-Backbone interact. energy: -1.557 local terms energy: -175.403847 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 1.384 (S_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: 267 Temperature: 1.000000 Total energy: -630.271742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.271742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.301365 (E_RNA) where: Base-Base interactions energy: -455.035 where: short stacking energy: -169.588 Base-Backbone interact. energy: 0.267 local terms energy: -176.533326 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -596.206675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.206675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.705779 (E_RNA) where: Base-Base interactions energy: -437.445 where: short stacking energy: -173.891 Base-Backbone interact. energy: -1.504 local terms energy: -159.756383 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 2.499 (S_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: 267 Temperature: 1.100000 Total energy: -560.810879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.810879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.160058 (E_RNA) where: Base-Base interactions energy: -400.477 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.645 local terms energy: -163.037667 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -573.071011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.071011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.672787 (E_RNA) where: Base-Base interactions energy: -423.003 where: short stacking energy: -152.305 Base-Backbone interact. energy: 5.850 local terms energy: -157.519734 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 1.602 (S_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: 267 Temperature: 1.200000 Total energy: -531.703657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.703657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.926400 (E_RNA) where: Base-Base interactions energy: -391.119 where: short stacking energy: -149.207 Base-Backbone interact. energy: -0.580 local terms energy: -142.227007 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: 2.223 (S_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: 267 Temperature: 1.250000 Total energy: -554.064919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.064919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.382228 (E_RNA) where: Base-Base interactions energy: -409.713 where: short stacking energy: -146.757 Base-Backbone interact. energy: -0.800 local terms energy: -144.869770 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -504.544225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.544225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.882972 (E_RNA) where: Base-Base interactions energy: -364.882 where: short stacking energy: -130.318 Base-Backbone interact. energy: -1.832 local terms energy: -142.168467 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -400.243723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.243723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.150101 (E_RNA) where: Base-Base interactions energy: -293.378 where: short stacking energy: -110.290 Base-Backbone interact. energy: -0.229 local terms energy: -114.543504 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -22.887 Dist. restrs. and SS energy: 7.906 (S_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: 268 Temperature: 0.900000 Total energy: -641.439974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.439974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.079121 (E_RNA) where: Base-Base interactions energy: -464.249 where: short stacking energy: -178.957 Base-Backbone interact. energy: -1.308 local terms energy: -176.522210 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -634.724845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.724845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.767587 (E_RNA) where: Base-Base interactions energy: -463.686 where: short stacking energy: -173.083 Base-Backbone interact. energy: -0.839 local terms energy: -170.242545 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -602.293360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.293360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.268928 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -170.544 Base-Backbone interact. energy: -1.287 local terms energy: -178.341350 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 2.976 (S_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: 268 Temperature: 1.050000 Total energy: -616.225653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.225653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.009258 (E_RNA) where: Base-Base interactions energy: -465.756 where: short stacking energy: -173.828 Base-Backbone interact. energy: -0.834 local terms energy: -150.419632 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -595.681643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.681643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.219172 (E_RNA) where: Base-Base interactions energy: -429.847 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.360 local terms energy: -166.011915 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.538 (S_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: 268 Temperature: 1.150000 Total energy: -560.228782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.228782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.803018 (E_RNA) where: Base-Base interactions energy: -394.165 where: short stacking energy: -145.279 Base-Backbone interact. energy: -1.293 local terms energy: -165.345608 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -539.414961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.414961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.058502 (E_RNA) where: Base-Base interactions energy: -394.512 where: short stacking energy: -150.410 Base-Backbone interact. energy: -0.790 local terms energy: -144.756584 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -517.848859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.848859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.944750 (E_RNA) where: Base-Base interactions energy: -375.689 where: short stacking energy: -147.261 Base-Backbone interact. energy: -0.532 local terms energy: -142.724237 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -33.627 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -487.234364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.234364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.300291 (E_RNA) where: Base-Base interactions energy: -337.382 where: short stacking energy: -133.956 Base-Backbone interact. energy: -1.369 local terms energy: -151.549362 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -418.144791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.144791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.230070 (E_RNA) where: Base-Base interactions energy: -309.681 where: short stacking energy: -126.760 Base-Backbone interact. energy: -2.035 local terms energy: -118.514322 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 12.085 (S_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: 269 Temperature: 0.900000 Total energy: -643.631299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.631299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.821628 (E_RNA) where: Base-Base interactions energy: -472.492 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.404 local terms energy: -170.925469 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -608.702928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.702928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.598820 (E_RNA) where: Base-Base interactions energy: -418.991 where: short stacking energy: -157.929 Base-Backbone interact. energy: -3.713 local terms energy: -186.894867 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -626.940707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.940707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.457375 (E_RNA) where: Base-Base interactions energy: -444.290 where: short stacking energy: -172.124 Base-Backbone interact. energy: -1.262 local terms energy: -181.905460 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.517 (S_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: 269 Temperature: 1.050000 Total energy: -604.681376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.681376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.996408 (E_RNA) where: Base-Base interactions energy: -448.568 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.835 local terms energy: -155.592722 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -568.997792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.997792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.414624 (E_RNA) where: Base-Base interactions energy: -405.554 where: short stacking energy: -142.586 Base-Backbone interact. energy: -1.251 local terms energy: -162.608812 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -561.843022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.843022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.360191 (E_RNA) where: Base-Base interactions energy: -389.287 where: short stacking energy: -157.881 Base-Backbone interact. energy: -1.974 local terms energy: -171.098634 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 0.517 (S_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: 269 Temperature: 1.200000 Total energy: -528.033816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.033816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.335455 (E_RNA) where: Base-Base interactions energy: -384.817 where: short stacking energy: -148.053 Base-Backbone interact. energy: -0.368 local terms energy: -144.150408 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -29.303 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -524.638698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.638698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.564436 (E_RNA) where: Base-Base interactions energy: -381.367 where: short stacking energy: -152.085 Base-Backbone interact. energy: 1.078 local terms energy: -146.275122 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -520.098342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.098342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.641548 (E_RNA) where: Base-Base interactions energy: -362.163 where: short stacking energy: -142.609 Base-Backbone interact. energy: -0.443 local terms energy: -162.035031 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -425.520666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.520666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.317877 (E_RNA) where: Base-Base interactions energy: -312.538 where: short stacking energy: -128.574 Base-Backbone interact. energy: 0.325 local terms energy: -123.104518 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 9.797 (S_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: 270 Temperature: 0.900000 Total energy: -654.192657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.192657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.922680 (E_RNA) where: Base-Base interactions energy: -476.838 where: short stacking energy: -178.238 Base-Backbone interact. energy: 0.618 local terms energy: -178.702710 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -627.160024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.160024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.688213 (E_RNA) where: Base-Base interactions energy: -450.620 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.080 local terms energy: -176.988148 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -595.341995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.341995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.156136 (E_RNA) where: Base-Base interactions energy: -421.866 where: short stacking energy: -163.889 Base-Backbone interact. energy: 0.191 local terms energy: -175.481427 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 1.814 (S_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: 270 Temperature: 1.050000 Total energy: -595.358419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.358419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.544455 (E_RNA) where: Base-Base interactions energy: -434.478 where: short stacking energy: -158.396 Base-Backbone interact. energy: 0.053 local terms energy: -161.119586 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -575.164481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.164481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.872939 (E_RNA) where: Base-Base interactions energy: -422.358 where: short stacking energy: -164.727 Base-Backbone interact. energy: 3.559 local terms energy: -157.073855 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -563.671282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.671282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.886274 (E_RNA) where: Base-Base interactions energy: -413.931 where: short stacking energy: -168.116 Base-Backbone interact. energy: -1.052 local terms energy: -152.902654 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 4.215 (S_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: 270 Temperature: 1.200000 Total energy: -535.859164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.859164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.549014 (E_RNA) where: Base-Base interactions energy: -387.897 where: short stacking energy: -156.434 Base-Backbone interact. energy: -0.089 local terms energy: -159.562960 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 11.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -517.402907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.402907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.700703 (E_RNA) where: Base-Base interactions energy: -369.622 where: short stacking energy: -151.020 Base-Backbone interact. energy: 2.576 local terms energy: -152.654243 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -511.053054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.053054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.967067 (E_RNA) where: Base-Base interactions energy: -367.495 where: short stacking energy: -138.208 Base-Backbone interact. energy: 1.130 local terms energy: -149.602320 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -426.497292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.497292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.143114 (E_RNA) where: Base-Base interactions energy: -326.022 where: short stacking energy: -120.551 Base-Backbone interact. energy: -0.963 local terms energy: -112.158613 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -27.667 Dist. restrs. and SS energy: 12.646 (S_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: 271 Temperature: 0.900000 Total energy: -648.059265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.059265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.732989 (E_RNA) where: Base-Base interactions energy: -466.985 where: short stacking energy: -177.322 Base-Backbone interact. energy: 0.249 local terms energy: -181.996813 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -624.274319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.274319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.764107 (E_RNA) where: Base-Base interactions energy: -441.232 where: short stacking energy: -169.142 Base-Backbone interact. energy: -1.056 local terms energy: -184.476105 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -593.367526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.367526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.548503 (E_RNA) where: Base-Base interactions energy: -421.656 where: short stacking energy: -173.665 Base-Backbone interact. energy: -0.396 local terms energy: -174.497114 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -581.190371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.190371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.483107 (E_RNA) where: Base-Base interactions energy: -408.989 where: short stacking energy: -158.045 Base-Backbone interact. energy: 0.070 local terms energy: -172.563763 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 0.293 (S_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: 271 Temperature: 1.100000 Total energy: -591.275265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.275265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.985055 (E_RNA) where: Base-Base interactions energy: -423.549 where: short stacking energy: -158.859 Base-Backbone interact. energy: -1.185 local terms energy: -167.250653 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -558.326044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.326044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.710883 (E_RNA) where: Base-Base interactions energy: -392.559 where: short stacking energy: -145.805 Base-Backbone interact. energy: -1.394 local terms energy: -164.757734 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -32.168 Dist. restrs. and SS energy: 0.385 (S_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: 271 Temperature: 1.200000 Total energy: -545.590912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.590912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.887115 (E_RNA) where: Base-Base interactions energy: -393.572 where: short stacking energy: -161.570 Base-Backbone interact. energy: 1.151 local terms energy: -157.465401 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -520.116344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.116344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.202845 (E_RNA) where: Base-Base interactions energy: -368.462 where: short stacking energy: -140.121 Base-Backbone interact. energy: -1.013 local terms energy: -151.727900 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -496.050184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.050184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.726448 (E_RNA) where: Base-Base interactions energy: -355.846 where: short stacking energy: -129.588 Base-Backbone interact. energy: -0.678 local terms energy: -140.202525 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -451.817376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.817376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.800479 (E_RNA) where: Base-Base interactions energy: -334.078 where: short stacking energy: -129.931 Base-Backbone interact. energy: 0.533 local terms energy: -125.255613 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 6.983 (S_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: 272 Temperature: 0.900000 Total energy: -643.522744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.522744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.773242 (E_RNA) where: Base-Base interactions energy: -478.561 where: short stacking energy: -188.707 Base-Backbone interact. energy: -0.639 local terms energy: -166.572717 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -627.880634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.880634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.996505 (E_RNA) where: Base-Base interactions energy: -454.357 where: short stacking energy: -167.176 Base-Backbone interact. energy: -1.188 local terms energy: -173.451463 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 1.116 (S_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: 272 Temperature: 1.000000 Total energy: -602.176154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.176154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.454681 (E_RNA) where: Base-Base interactions energy: -434.366 where: short stacking energy: -184.825 Base-Backbone interact. energy: -0.445 local terms energy: -167.644254 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -594.092458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.092458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.328020 (E_RNA) where: Base-Base interactions energy: -437.348 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.724 local terms energy: -158.255367 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 2.236 (S_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: 272 Temperature: 1.100000 Total energy: -602.754832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.754832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.837058 (E_RNA) where: Base-Base interactions energy: -436.915 where: short stacking energy: -165.274 Base-Backbone interact. energy: -1.040 local terms energy: -165.882442 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -572.051946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.051946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.491465 (E_RNA) where: Base-Base interactions energy: -397.951 where: short stacking energy: -162.382 Base-Backbone interact. energy: -0.185 local terms energy: -174.355298 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 0.440 (S_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: 272 Temperature: 1.200000 Total energy: -545.606509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.606509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.222754 (E_RNA) where: Base-Base interactions energy: -390.339 where: short stacking energy: -145.940 Base-Backbone interact. energy: 2.108 local terms energy: -161.990937 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -41.993 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -517.590925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.590925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.363403 (E_RNA) where: Base-Base interactions energy: -366.498 where: short stacking energy: -143.522 Base-Backbone interact. energy: -0.753 local terms energy: -151.112433 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -454.034584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.034584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.576563 (E_RNA) where: Base-Base interactions energy: -322.395 where: short stacking energy: -137.432 Base-Backbone interact. energy: -0.810 local terms energy: -135.371116 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -25.057 Dist. restrs. and SS energy: 4.542 (S_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: 272 Temperature: 1.350000 Total energy: -519.415623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.415623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.541417 (E_RNA) where: Base-Base interactions energy: -380.509 where: short stacking energy: -132.503 Base-Backbone interact. energy: 8.893 local terms energy: -149.925585 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 2.126 (S_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: 273 Temperature: 0.900000 Total energy: -658.980019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.980019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.020329 (E_RNA) where: Base-Base interactions energy: -471.645 where: short stacking energy: -180.884 Base-Backbone interact. energy: -0.563 local terms energy: -187.812026 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -646.509271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.509271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.045568 (E_RNA) where: Base-Base interactions energy: -464.107 where: short stacking energy: -182.059 Base-Backbone interact. energy: -0.601 local terms energy: -182.337122 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.536 (S_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: 273 Temperature: 1.000000 Total energy: -608.742745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.742745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.111292 (E_RNA) where: Base-Base interactions energy: -433.734 where: short stacking energy: -167.149 Base-Backbone interact. energy: -1.587 local terms energy: -175.790235 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 2.369 (S_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: 273 Temperature: 1.050000 Total energy: -595.726960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.726960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.133373 (E_RNA) where: Base-Base interactions energy: -429.504 where: short stacking energy: -160.670 Base-Backbone interact. energy: -1.210 local terms energy: -169.420080 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -578.040999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.040999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.646603 (E_RNA) where: Base-Base interactions energy: -409.345 where: short stacking energy: -155.937 Base-Backbone interact. energy: -3.055 local terms energy: -172.246211 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 6.606 (S_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: 273 Temperature: 1.150000 Total energy: -544.542555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.542555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.341726 (E_RNA) where: Base-Base interactions energy: -392.109 where: short stacking energy: -160.922 Base-Backbone interact. energy: -1.599 local terms energy: -154.633691 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -554.375793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.375793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.270316 (E_RNA) where: Base-Base interactions energy: -401.173 where: short stacking energy: -155.337 Base-Backbone interact. energy: -0.105 local terms energy: -153.992577 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -514.301428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.301428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.884594 (E_RNA) where: Base-Base interactions energy: -357.696 where: short stacking energy: -131.106 Base-Backbone interact. energy: -0.134 local terms energy: -158.055364 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -446.714341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.714341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.530352 (E_RNA) where: Base-Base interactions energy: -327.177 where: short stacking energy: -121.831 Base-Backbone interact. energy: 1.069 local terms energy: -129.422126 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 8.816 (S_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: 273 Temperature: 1.350000 Total energy: -507.479198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.479198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.941369 (E_RNA) where: Base-Base interactions energy: -356.003 where: short stacking energy: -135.052 Base-Backbone interact. energy: -1.141 local terms energy: -153.797012 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 3.462 (S_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: 274 Temperature: 0.900000 Total energy: -655.390227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.390227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.737722 (E_RNA) where: Base-Base interactions energy: -467.878 where: short stacking energy: -177.407 Base-Backbone interact. energy: -0.561 local terms energy: -187.298483 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -642.920072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.920072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.735326 (E_RNA) where: Base-Base interactions energy: -465.003 where: short stacking energy: -177.605 Base-Backbone interact. energy: -1.362 local terms energy: -177.370807 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 0.815 (S_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: 274 Temperature: 1.000000 Total energy: -611.682651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.682651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.440432 (E_RNA) where: Base-Base interactions energy: -441.655 where: short stacking energy: -163.944 Base-Backbone interact. energy: 1.496 local terms energy: -172.280902 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.758 (S_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: -593.757522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.757522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.629773 (E_RNA) where: Base-Base interactions energy: -429.402 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.784 local terms energy: -164.444564 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. 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: -618.191934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.191934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.515633 (E_RNA) where: Base-Base interactions energy: -457.273 where: short stacking energy: -178.298 Base-Backbone interact. energy: 5.441 local terms energy: -166.683736 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.324 (S_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: 274 Temperature: 1.150000 Total energy: -550.047598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.047598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.228004 (E_RNA) where: Base-Base interactions energy: -385.205 where: short stacking energy: -154.880 Base-Backbone interact. energy: -0.204 local terms energy: -165.818399 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -532.968622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.968622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.282280 (E_RNA) where: Base-Base interactions energy: -370.998 where: short stacking energy: -149.260 Base-Backbone interact. energy: -0.150 local terms energy: -165.133926 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 3.314 (S_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: -529.523949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.523949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.181485 (E_RNA) where: Base-Base interactions energy: -384.573 where: short stacking energy: -144.382 Base-Backbone interact. energy: -0.575 local terms energy: -145.034316 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -530.557228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.557228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.913447 (E_RNA) where: Base-Base interactions energy: -375.578 where: short stacking energy: -147.945 Base-Backbone interact. energy: 1.087 local terms energy: -158.422655 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. 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: -438.216855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.216855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.269462 (E_RNA) where: Base-Base interactions energy: -310.129 where: short stacking energy: -123.756 Base-Backbone interact. energy: 0.667 local terms energy: -133.808040 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 5.053 (S_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: 275 Temperature: 0.900000 Total energy: -647.120496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.120496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.515599 (E_RNA) where: Base-Base interactions energy: -472.404 where: short stacking energy: -170.719 Base-Backbone interact. energy: -1.588 local terms energy: -173.523644 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -639.407212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.407212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.062093 (E_RNA) where: Base-Base interactions energy: -457.673 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.525 local terms energy: -181.864274 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.655 (S_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: 275 Temperature: 1.000000 Total energy: -599.841627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.841627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.621998 (E_RNA) where: Base-Base interactions energy: -437.341 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.993 local terms energy: -162.288406 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 0.780 (S_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: -608.280702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.280702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.196512 (E_RNA) where: Base-Base interactions energy: -442.063 where: short stacking energy: -149.262 Base-Backbone interact. energy: -4.043 local terms energy: -163.090628 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. 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: -597.626468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.626468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.353723 (E_RNA) where: Base-Base interactions energy: -425.757 where: short stacking energy: -170.886 Base-Backbone interact. energy: -1.804 local terms energy: -170.792239 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: 0.727 (S_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: 275 Temperature: 1.150000 Total energy: -572.261642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.261642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.041781 (E_RNA) where: Base-Base interactions energy: -401.154 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.188 local terms energy: -171.699878 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -536.147629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.147629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.042567 (E_RNA) where: Base-Base interactions energy: -379.101 where: short stacking energy: -147.589 Base-Backbone interact. energy: -2.703 local terms energy: -157.238480 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -522.964068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.964068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.028059 (E_RNA) where: Base-Base interactions energy: -370.166 where: short stacking energy: -150.669 Base-Backbone interact. energy: 1.029 local terms energy: -156.891540 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 3.064 (S_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: -513.043545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.043545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.688999 (E_RNA) where: Base-Base interactions energy: -366.116 where: short stacking energy: -130.052 Base-Backbone interact. energy: -0.858 local terms energy: -148.714464 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -30.132 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. 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: -449.061796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.061796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.789652 (E_RNA) where: Base-Base interactions energy: -325.491 where: short stacking energy: -121.552 Base-Backbone interact. energy: -0.044 local terms energy: -131.255117 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 7.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -645.372078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.372078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.065455 (E_RNA) where: Base-Base interactions energy: -455.554 where: short stacking energy: -173.282 Base-Backbone interact. energy: -1.179 local terms energy: -192.332489 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 3.693 (S_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: 276 Temperature: 0.950000 Total energy: -644.140695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.140695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.579193 (E_RNA) where: Base-Base interactions energy: -465.173 where: short stacking energy: -171.682 Base-Backbone interact. energy: -1.518 local terms energy: -177.888283 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 0.438 (S_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: -607.670859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.670859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.008694 (E_RNA) where: Base-Base interactions energy: -440.901 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.791 local terms energy: -166.316959 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -596.895638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.895638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.352959 (E_RNA) where: Base-Base interactions energy: -423.075 where: short stacking energy: -157.148 Base-Backbone interact. energy: -1.890 local terms energy: -172.388282 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. 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: -603.811111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.811111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.966021 (E_RNA) where: Base-Base interactions energy: -447.814 where: short stacking energy: -174.388 Base-Backbone interact. energy: -0.349 local terms energy: -156.803168 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 1.155 (S_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: 276 Temperature: 1.150000 Total energy: -551.834984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.834984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.133550 (E_RNA) where: Base-Base interactions energy: -387.315 where: short stacking energy: -159.386 Base-Backbone interact. energy: 0.023 local terms energy: -166.841874 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -544.484178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.484178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.779354 (E_RNA) where: Base-Base interactions energy: -386.932 where: short stacking energy: -157.916 Base-Backbone interact. energy: 0.468 local terms energy: -160.315062 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -520.236182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.236182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.103439 (E_RNA) where: Base-Base interactions energy: -367.359 where: short stacking energy: -146.126 Base-Backbone interact. energy: -0.788 local terms energy: -154.956526 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 2.867 (S_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: 276 Temperature: 1.300000 Total energy: -501.485279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.485279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.385771 (E_RNA) where: Base-Base interactions energy: -364.959 where: short stacking energy: -129.949 Base-Backbone interact. energy: -1.466 local terms energy: -137.960637 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -412.987925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.987925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.946780 (E_RNA) where: Base-Base interactions energy: -306.235 where: short stacking energy: -118.467 Base-Backbone interact. energy: -1.003 local terms energy: -118.709367 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -19.596 Dist. restrs. and SS energy: 12.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -637.144998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.144998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.136847 (E_RNA) where: Base-Base interactions energy: -460.925 where: short stacking energy: -166.999 Base-Backbone interact. energy: -2.780 local terms energy: -175.432307 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 1.992 (S_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: 277 Temperature: 0.950000 Total energy: -639.392565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.392565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.090168 (E_RNA) where: Base-Base interactions energy: -467.572 where: short stacking energy: -170.122 Base-Backbone interact. energy: -0.464 local terms energy: -172.054237 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 0.698 (S_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: 277 Temperature: 1.000000 Total energy: -607.072534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.072534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.742737 (E_RNA) where: Base-Base interactions energy: -445.056 where: short stacking energy: -162.831 Base-Backbone interact. energy: 0.324 local terms energy: -163.010719 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -612.947440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.947440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.474382 (E_RNA) where: Base-Base interactions energy: -441.496 where: short stacking energy: -160.692 Base-Backbone interact. energy: -2.545 local terms energy: -169.433767 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -587.461104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.461104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.773846 (E_RNA) where: Base-Base interactions energy: -417.613 where: short stacking energy: -147.130 Base-Backbone interact. energy: -0.374 local terms energy: -169.787201 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -541.605786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.605786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.350936 (E_RNA) where: Base-Base interactions energy: -393.664 where: short stacking energy: -160.476 Base-Backbone interact. energy: 0.209 local terms energy: -150.896471 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 2.745 (S_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: 277 Temperature: 1.200000 Total energy: -545.121993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.121993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.232855 (E_RNA) where: Base-Base interactions energy: -406.512 where: short stacking energy: -155.125 Base-Backbone interact. energy: 1.799 local terms energy: -143.519229 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -539.241837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.241837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.529014 (E_RNA) where: Base-Base interactions energy: -390.369 where: short stacking energy: -143.183 Base-Backbone interact. energy: 1.277 local terms energy: -156.436607 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 6.287 (S_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: 277 Temperature: 1.300000 Total energy: -485.390177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.390177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.667525 (E_RNA) where: Base-Base interactions energy: -347.267 where: short stacking energy: -127.979 Base-Backbone interact. energy: -1.233 local terms energy: -140.167462 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -415.926549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.926549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.398118 (E_RNA) where: Base-Base interactions energy: -305.240 where: short stacking energy: -114.630 Base-Backbone interact. energy: -0.453 local terms energy: -118.705003 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 8.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -642.677327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.677327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.288261 (E_RNA) where: Base-Base interactions energy: -450.824 where: short stacking energy: -164.441 Base-Backbone interact. energy: -1.587 local terms energy: -190.877395 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 0.611 (S_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: 278 Temperature: 0.950000 Total energy: -629.193120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.193120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.631817 (E_RNA) where: Base-Base interactions energy: -466.284 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.147 local terms energy: -163.200667 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 0.439 (S_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: 278 Temperature: 1.000000 Total energy: -635.921583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.921583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.863882 (E_RNA) where: Base-Base interactions energy: -463.417 where: short stacking energy: -166.167 Base-Backbone interact. energy: 0.468 local terms energy: -173.915198 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -622.170479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.170479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.468651 (E_RNA) where: Base-Base interactions energy: -460.642 where: short stacking energy: -174.782 Base-Backbone interact. energy: -2.507 local terms energy: -159.319510 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -580.297718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.297718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.403941 (E_RNA) where: Base-Base interactions energy: -423.056 where: short stacking energy: -158.496 Base-Backbone interact. energy: -1.738 local terms energy: -160.609914 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -559.141418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.141418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.473669 (E_RNA) where: Base-Base interactions energy: -417.559 where: short stacking energy: -165.831 Base-Backbone interact. energy: 6.145 local terms energy: -148.059716 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -566.699170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.699170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.320018 (E_RNA) where: Base-Base interactions energy: -406.449 where: short stacking energy: -138.025 Base-Backbone interact. energy: -0.533 local terms energy: -160.337244 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.621 (S_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: 278 Temperature: 1.250000 Total energy: -531.520894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.520894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.900916 (E_RNA) where: Base-Base interactions energy: -373.395 where: short stacking energy: -148.577 Base-Backbone interact. energy: -0.354 local terms energy: -159.151524 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 1.380 (S_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: -487.106929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.106929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.968352 (E_RNA) where: Base-Base interactions energy: -348.168 where: short stacking energy: -125.885 Base-Backbone interact. energy: -1.144 local terms energy: -139.656105 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -429.319765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.319765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.669693 (E_RNA) where: Base-Base interactions energy: -306.570 where: short stacking energy: -117.793 Base-Backbone interact. energy: -2.427 local terms energy: -128.673056 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 8.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -640.067608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.067608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.374264 (E_RNA) where: Base-Base interactions energy: -452.169 where: short stacking energy: -175.933 Base-Backbone interact. energy: -0.713 local terms energy: -189.491945 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 2.307 (S_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: 279 Temperature: 0.950000 Total energy: -633.218518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.218518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.483667 (E_RNA) where: Base-Base interactions energy: -458.123 where: short stacking energy: -179.879 Base-Backbone interact. energy: -0.920 local terms energy: -175.440038 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 1.265 (S_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: 279 Temperature: 1.000000 Total energy: -603.933818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.933818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.718555 (E_RNA) where: Base-Base interactions energy: -439.586 where: short stacking energy: -174.024 Base-Backbone interact. energy: 4.965 local terms energy: -170.097397 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -609.537126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.537126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.614890 (E_RNA) where: Base-Base interactions energy: -430.288 where: short stacking energy: -161.328 Base-Backbone interact. energy: -1.089 local terms energy: -179.237985 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -581.063935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.063935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.316376 (E_RNA) where: Base-Base interactions energy: -431.372 where: short stacking energy: -150.941 Base-Backbone interact. energy: 1.616 local terms energy: -152.561148 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -565.257360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.257360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.576358 (E_RNA) where: Base-Base interactions energy: -410.625 where: short stacking energy: -171.846 Base-Backbone interact. energy: -0.546 local terms energy: -161.404859 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -522.224514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.224514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.377078 (E_RNA) where: Base-Base interactions energy: -377.016 where: short stacking energy: -134.614 Base-Backbone interact. energy: -1.830 local terms energy: -144.530655 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: 1.153 (S_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: 279 Temperature: 1.250000 Total energy: -521.156937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.156937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.859047 (E_RNA) where: Base-Base interactions energy: -377.807 where: short stacking energy: -156.201 Base-Backbone interact. energy: 0.736 local terms energy: -147.788541 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 3.702 (S_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: 279 Temperature: 1.300000 Total energy: -493.257618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.257618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.320257 (E_RNA) where: Base-Base interactions energy: -366.096 where: short stacking energy: -149.585 Base-Backbone interact. energy: 4.961 local terms energy: -133.185113 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -429.980772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.980772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.112071 (E_RNA) where: Base-Base interactions energy: -319.471 where: short stacking energy: -111.917 Base-Backbone interact. energy: 0.962 local terms energy: -120.603688 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 9.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -651.586436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.586436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.572389 (E_RNA) where: Base-Base interactions energy: -467.705 where: short stacking energy: -171.357 Base-Backbone interact. energy: -1.272 local terms energy: -183.595774 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.986 (S_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: 280 Temperature: 0.950000 Total energy: -635.994655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.994655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.674823 (E_RNA) where: Base-Base interactions energy: -465.554 where: short stacking energy: -167.468 Base-Backbone interact. energy: 0.685 local terms energy: -171.805152 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.680 (S_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: 280 Temperature: 1.000000 Total energy: -609.781002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.781002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.499869 (E_RNA) where: Base-Base interactions energy: -446.606 where: short stacking energy: -161.212 Base-Backbone interact. energy: -1.424 local terms energy: -162.469210 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -620.493277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.493277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.503775 (E_RNA) where: Base-Base interactions energy: -439.528 where: short stacking energy: -163.159 Base-Backbone interact. energy: 0.426 local terms energy: -182.402307 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 1.010 (S_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: 280 Temperature: 1.100000 Total energy: -589.075488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.075488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.555319 (E_RNA) where: Base-Base interactions energy: -409.039 where: short stacking energy: -157.474 Base-Backbone interact. energy: -1.179 local terms energy: -179.337306 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -575.358742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.358742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.542065 (E_RNA) where: Base-Base interactions energy: -408.843 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.996 local terms energy: -166.703039 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -538.252413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.252413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.477548 (E_RNA) where: Base-Base interactions energy: -384.074 where: short stacking energy: -153.739 Base-Backbone interact. energy: 0.396 local terms energy: -157.800106 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -515.977386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.977386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.548615 (E_RNA) where: Base-Base interactions energy: -372.101 where: short stacking energy: -155.237 Base-Backbone interact. energy: 0.431 local terms energy: -149.878260 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 5.571 (S_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: 280 Temperature: 1.300000 Total energy: -477.853234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.853234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.877751 (E_RNA) where: Base-Base interactions energy: -332.407 where: short stacking energy: -115.414 Base-Backbone interact. energy: -2.647 local terms energy: -143.824210 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -408.317273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.317273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.658933 (E_RNA) where: Base-Base interactions energy: -292.959 where: short stacking energy: -114.922 Base-Backbone interact. energy: -0.703 local terms energy: -122.996884 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 8.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -649.145636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.145636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.534849 (E_RNA) where: Base-Base interactions energy: -464.557 where: short stacking energy: -176.580 Base-Backbone interact. energy: -0.154 local terms energy: -185.823798 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: 1.389 (S_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: 281 Temperature: 0.950000 Total energy: -631.145001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.145001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.489321 (E_RNA) where: Base-Base interactions energy: -457.732 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.901 local terms energy: -172.856298 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.344 (S_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: -618.106262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.106262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.737107 (E_RNA) where: Base-Base interactions energy: -438.729 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.754 local terms energy: -179.253937 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -614.582112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.582112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.916808 (E_RNA) where: Base-Base interactions energy: -452.063 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.833 local terms energy: -162.021104 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 0.335 (S_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: 281 Temperature: 1.100000 Total energy: -577.287244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.287244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.700088 (E_RNA) where: Base-Base interactions energy: -415.991 where: short stacking energy: -167.276 Base-Backbone interact. energy: -2.533 local terms energy: -159.175793 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -573.111604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.111604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.314548 (E_RNA) where: Base-Base interactions energy: -401.384 where: short stacking energy: -169.526 Base-Backbone interact. energy: -0.612 local terms energy: -173.317906 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. 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: -546.755897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.755897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.112019 (E_RNA) where: Base-Base interactions energy: -394.870 where: short stacking energy: -139.977 Base-Backbone interact. energy: -0.759 local terms energy: -151.483131 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: 0.356 (S_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: 281 Temperature: 1.250000 Total energy: -509.745619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.745619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.683039 (E_RNA) where: Base-Base interactions energy: -363.438 where: short stacking energy: -145.122 Base-Backbone interact. energy: -1.045 local terms energy: -149.200286 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -495.291702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.291702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.131447 (E_RNA) where: Base-Base interactions energy: -364.123 where: short stacking energy: -150.141 Base-Backbone interact. energy: -2.098 local terms energy: -136.911126 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -440.957873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.957873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.688014 (E_RNA) where: Base-Base interactions energy: -318.458 where: short stacking energy: -123.684 Base-Backbone interact. energy: 0.780 local terms energy: -130.009241 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -30.220 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -651.155240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.155240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.532286 (E_RNA) where: Base-Base interactions energy: -473.319 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.230 local terms energy: -177.983509 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 0.377 (S_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: 282 Temperature: 0.950000 Total energy: -637.366443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.366443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.580547 (E_RNA) where: Base-Base interactions energy: -475.963 where: short stacking energy: -173.474 Base-Backbone interact. energy: 0.548 local terms energy: -163.165350 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 1.214 (S_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: -626.304445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.304445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.964584 (E_RNA) where: Base-Base interactions energy: -456.388 where: short stacking energy: -172.856 Base-Backbone interact. energy: -1.660 local terms energy: -168.916291 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -611.799737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.799737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.077860 (E_RNA) where: Base-Base interactions energy: -436.085 where: short stacking energy: -175.320 Base-Backbone interact. energy: -0.452 local terms energy: -177.540978 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 2.278 (S_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: 282 Temperature: 1.100000 Total energy: -579.455974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.455974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.782517 (E_RNA) where: Base-Base interactions energy: -411.086 where: short stacking energy: -163.402 Base-Backbone interact. energy: -2.461 local terms energy: -167.234973 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -548.176722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.176722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.571591 (E_RNA) where: Base-Base interactions energy: -387.170 where: short stacking energy: -152.457 Base-Backbone interact. energy: -2.001 local terms energy: -161.400286 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 2.395 (S_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: 282 Temperature: 1.200000 Total energy: -537.282639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.282639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.743687 (E_RNA) where: Base-Base interactions energy: -380.691 where: short stacking energy: -140.717 Base-Backbone interact. energy: 1.399 local terms energy: -160.451914 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 2.461 (S_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: 282 Temperature: 1.250000 Total energy: -514.461693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.461693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.755783 (E_RNA) where: Base-Base interactions energy: -371.466 where: short stacking energy: -152.567 Base-Backbone interact. energy: 3.229 local terms energy: -147.518451 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -500.978802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.978802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.427849 (E_RNA) where: Base-Base interactions energy: -338.077 where: short stacking energy: -142.721 Base-Backbone interact. energy: 1.193 local terms energy: -168.544431 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -407.687024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.687024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.204104 (E_RNA) where: Base-Base interactions energy: -304.050 where: short stacking energy: -117.097 Base-Backbone interact. energy: -1.000 local terms energy: -122.153821 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 19.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -647.504334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.504334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.834043 (E_RNA) where: Base-Base interactions energy: -461.563 where: short stacking energy: -164.227 Base-Backbone interact. energy: 0.150 local terms energy: -186.421250 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 0.330 (S_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: 283 Temperature: 0.950000 Total energy: -628.757482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.757482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.209680 (E_RNA) where: Base-Base interactions energy: -460.126 where: short stacking energy: -165.829 Base-Backbone interact. energy: 2.300 local terms energy: -171.383007 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 0.452 (S_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: -638.525149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.525149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.195714 (E_RNA) where: Base-Base interactions energy: -453.971 where: short stacking energy: -169.789 Base-Backbone interact. energy: 2.306 local terms energy: -187.531251 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -612.218202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.218202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.447772 (E_RNA) where: Base-Base interactions energy: -436.425 where: short stacking energy: -171.630 Base-Backbone interact. energy: 6.836 local terms energy: -182.858606 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.230 (S_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: 283 Temperature: 1.100000 Total energy: -587.038011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.038011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.691099 (E_RNA) where: Base-Base interactions energy: -421.815 where: short stacking energy: -169.451 Base-Backbone interact. energy: -2.337 local terms energy: -163.539137 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -569.612025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.612025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.218641 (E_RNA) where: Base-Base interactions energy: -417.107 where: short stacking energy: -154.432 Base-Backbone interact. energy: -0.632 local terms energy: -152.479830 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 0.607 (S_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: 283 Temperature: 1.200000 Total energy: -525.876871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.876871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.732856 (E_RNA) where: Base-Base interactions energy: -368.483 where: short stacking energy: -143.139 Base-Backbone interact. energy: 0.982 local terms energy: -162.232022 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -512.701123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.701123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.842158 (E_RNA) where: Base-Base interactions energy: -377.184 where: short stacking energy: -143.766 Base-Backbone interact. energy: 4.491 local terms energy: -141.149405 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 1.141 (S_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: 283 Temperature: 1.300000 Total energy: -501.548705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.548705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.440586 (E_RNA) where: Base-Base interactions energy: -353.606 where: short stacking energy: -143.551 Base-Backbone interact. energy: 1.680 local terms energy: -150.514006 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -403.187063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.187063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.816544 (E_RNA) where: Base-Base interactions energy: -285.939 where: short stacking energy: -105.849 Base-Backbone interact. energy: 3.147 local terms energy: -131.024912 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 10.629 (S_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: 284 Temperature: 0.900000 Total energy: -642.576212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.576212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.633326 (E_RNA) where: Base-Base interactions energy: -467.265 where: short stacking energy: -168.163 Base-Backbone interact. energy: 0.267 local terms energy: -176.635445 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -627.068991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.068991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.571164 (E_RNA) where: Base-Base interactions energy: -450.109 where: short stacking energy: -170.473 Base-Backbone interact. energy: -0.046 local terms energy: -178.416619 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -630.545880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.545880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.840005 (E_RNA) where: Base-Base interactions energy: -448.925 where: short stacking energy: -173.859 Base-Backbone interact. energy: 3.812 local terms energy: -185.727539 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 0.294 (S_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: 284 Temperature: 1.050000 Total energy: -602.032904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.032904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.728980 (E_RNA) where: Base-Base interactions energy: -437.683 where: short stacking energy: -167.517 Base-Backbone interact. energy: -1.916 local terms energy: -167.129309 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 4.696 (S_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: 284 Temperature: 1.100000 Total energy: -590.804640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.804640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.744091 (E_RNA) where: Base-Base interactions energy: -425.537 where: short stacking energy: -174.589 Base-Backbone interact. energy: 0.078 local terms energy: -166.285274 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -42.406 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -530.786269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.786269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.882796 (E_RNA) where: Base-Base interactions energy: -379.310 where: short stacking energy: -148.110 Base-Backbone interact. energy: -1.871 local terms energy: -150.702508 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 1.097 (S_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: 284 Temperature: 1.200000 Total energy: -511.904619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.904619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.990763 (E_RNA) where: Base-Base interactions energy: -362.330 where: short stacking energy: -131.954 Base-Backbone interact. energy: -0.688 local terms energy: -149.972937 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -520.897268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.897268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.561244 (E_RNA) where: Base-Base interactions energy: -372.119 where: short stacking energy: -130.013 Base-Backbone interact. energy: -0.787 local terms energy: -149.655241 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: 1.664 (S_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: 284 Temperature: 1.300000 Total energy: -503.584261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.584261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.970485 (E_RNA) where: Base-Base interactions energy: -352.577 where: short stacking energy: -136.563 Base-Backbone interact. energy: 1.391 local terms energy: -158.784652 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -439.966938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.966938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.773717 (E_RNA) where: Base-Base interactions energy: -315.505 where: short stacking energy: -124.297 Base-Backbone interact. energy: -0.123 local terms energy: -130.145583 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -27.486 Dist. restrs. and SS energy: 5.807 (S_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: 285 Temperature: 0.900000 Total energy: -647.981591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.981591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.673465 (E_RNA) where: Base-Base interactions energy: -472.397 where: short stacking energy: -166.470 Base-Backbone interact. energy: -2.053 local terms energy: -174.223976 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -641.392202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.392202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.592368 (E_RNA) where: Base-Base interactions energy: -465.469 where: short stacking energy: -186.620 Base-Backbone interact. energy: 2.186 local terms energy: -178.310173 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.200 (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: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -615.061702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.061702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.676262 (E_RNA) where: Base-Base interactions energy: -446.637 where: short stacking energy: -164.696 Base-Backbone interact. energy: -2.767 local terms energy: -166.272203 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 0.615 (S_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: 285 Temperature: 1.050000 Total energy: -619.683758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.683758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.672963 (E_RNA) where: Base-Base interactions energy: -445.716 where: short stacking energy: -177.004 Base-Backbone interact. energy: 1.195 local terms energy: -176.151535 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -44.625 Dist. restrs. and SS energy: 0.989 (S_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: 285 Temperature: 1.100000 Total energy: -571.917068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.917068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.588709 (E_RNA) where: Base-Base interactions energy: -409.814 where: short stacking energy: -148.407 Base-Backbone interact. energy: -1.095 local terms energy: -163.679308 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -33.893 Dist. restrs. and SS energy: 2.672 (S_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: 285 Temperature: 1.150000 Total energy: -535.178763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.178763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.111160 (E_RNA) where: Base-Base interactions energy: -382.475 where: short stacking energy: -150.921 Base-Backbone interact. energy: -0.344 local terms energy: -157.292699 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -542.930183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.930183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.970694 (E_RNA) where: Base-Base interactions energy: -381.352 where: short stacking energy: -158.251 Base-Backbone interact. energy: 4.531 local terms energy: -169.149245 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -527.336411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.336411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.866776 (E_RNA) where: Base-Base interactions energy: -382.944 where: short stacking energy: -145.733 Base-Backbone interact. energy: -1.328 local terms energy: -147.595022 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -507.230705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.230705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.722657 (E_RNA) where: Base-Base interactions energy: -368.588 where: short stacking energy: -130.292 Base-Backbone interact. energy: -0.613 local terms energy: -138.521690 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -413.554328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.554328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.752256 (E_RNA) where: Base-Base interactions energy: -299.900 where: short stacking energy: -105.087 Base-Backbone interact. energy: 1.248 local terms energy: -124.100018 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -15.303 Dist. restrs. and SS energy: 9.198 (S_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: 286 Temperature: 0.900000 Total energy: -641.646344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.646344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.586569 (E_RNA) where: Base-Base interactions energy: -452.000 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.498 local terms energy: -191.088800 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -637.121882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.121882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.765822 (E_RNA) where: Base-Base interactions energy: -447.072 where: short stacking energy: -172.638 Base-Backbone interact. energy: 1.844 local terms energy: -192.537566 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -626.133573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.133573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.639858 (E_RNA) where: Base-Base interactions energy: -446.699 where: short stacking energy: -164.655 Base-Backbone interact. energy: 0.135 local terms energy: -180.076732 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 0.506 (S_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: 286 Temperature: 1.050000 Total energy: -588.326679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.326679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.774106 (E_RNA) where: Base-Base interactions energy: -417.485 where: short stacking energy: -157.706 Base-Backbone interact. energy: -1.593 local terms energy: -169.695726 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.447 (S_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: 286 Temperature: 1.100000 Total energy: -549.203090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.203090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.283738 (E_RNA) where: Base-Base interactions energy: -399.193 where: short stacking energy: -156.611 Base-Backbone interact. energy: -1.623 local terms energy: -149.467584 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -555.807640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.807640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.677590 (E_RNA) where: Base-Base interactions energy: -393.095 where: short stacking energy: -152.747 Base-Backbone interact. energy: 1.086 local terms energy: -165.668526 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -552.099023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.099023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.649012 (E_RNA) where: Base-Base interactions energy: -396.212 where: short stacking energy: -143.004 Base-Backbone interact. energy: -1.272 local terms energy: -155.164859 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.550 (S_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: 286 Temperature: 1.250000 Total energy: -506.974443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.974443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.141474 (E_RNA) where: Base-Base interactions energy: -359.845 where: short stacking energy: -135.320 Base-Backbone interact. energy: -0.104 local terms energy: -148.191924 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -29.105 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -510.687568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.687568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.751226 (E_RNA) where: Base-Base interactions energy: -364.422 where: short stacking energy: -136.198 Base-Backbone interact. energy: 0.152 local terms energy: -147.481368 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -415.760907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.760907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.942499 (E_RNA) where: Base-Base interactions energy: -306.415 where: short stacking energy: -107.416 Base-Backbone interact. energy: -1.570 local terms energy: -116.958158 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -25.424 Dist. restrs. and SS energy: 9.182 (S_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: 287 Temperature: 0.900000 Total energy: -645.485099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.485099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.899404 (E_RNA) where: Base-Base interactions energy: -465.919 where: short stacking energy: -179.939 Base-Backbone interact. energy: -0.559 local terms energy: -179.421448 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -640.127244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.127244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.648875 (E_RNA) where: Base-Base interactions energy: -468.628 where: short stacking energy: -174.823 Base-Backbone interact. energy: -0.823 local terms energy: -171.197745 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. 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: -616.251772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.251772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.316672 (E_RNA) where: Base-Base interactions energy: -443.590 where: short stacking energy: -164.454 Base-Backbone interact. energy: 1.256 local terms energy: -177.982107 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -575.772686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.772686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.557920 (E_RNA) where: Base-Base interactions energy: -389.073 where: short stacking energy: -148.778 Base-Backbone interact. energy: -0.755 local terms energy: -186.730019 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 0.785 (S_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: 287 Temperature: 1.100000 Total energy: -573.186631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.186631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.628995 (E_RNA) where: Base-Base interactions energy: -415.368 where: short stacking energy: -153.169 Base-Backbone interact. energy: 3.061 local terms energy: -161.322024 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -561.066366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.066366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.564486 (E_RNA) where: Base-Base interactions energy: -404.201 where: short stacking energy: -157.985 Base-Backbone interact. energy: -1.231 local terms energy: -156.132041 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -552.655729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.655729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.526116 (E_RNA) where: Base-Base interactions energy: -394.516 where: short stacking energy: -156.706 Base-Backbone interact. energy: 0.854 local terms energy: -161.864403 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -537.234608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.234608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.169787 (E_RNA) where: Base-Base interactions energy: -401.943 where: short stacking energy: -159.672 Base-Backbone interact. energy: 2.748 local terms energy: -141.974749 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 3.935 (S_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: 287 Temperature: 1.300000 Total energy: -513.179049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.179049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.843906 (E_RNA) where: Base-Base interactions energy: -375.119 where: short stacking energy: -146.189 Base-Backbone interact. energy: -0.994 local terms energy: -137.730991 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -422.328046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.328046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.662247 (E_RNA) where: Base-Base interactions energy: -305.374 where: short stacking energy: -115.903 Base-Backbone interact. energy: 0.066 local terms energy: -124.354309 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -13.156 Dist. restrs. and SS energy: 7.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -657.531629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.531629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.227081 (E_RNA) where: Base-Base interactions energy: -482.185 where: short stacking energy: -177.429 Base-Backbone interact. energy: -0.345 local terms energy: -175.696728 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: 0.695 (S_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: 288 Temperature: 0.950000 Total energy: -637.447026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.447026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.787839 (E_RNA) where: Base-Base interactions energy: -465.397 where: short stacking energy: -172.124 Base-Backbone interact. energy: 4.374 local terms energy: -176.764493 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. 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: -629.022601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.022601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.553360 (E_RNA) where: Base-Base interactions energy: -451.786 where: short stacking energy: -175.183 Base-Backbone interact. energy: 6.701 local terms energy: -184.468090 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -577.762183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.762183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.764435 (E_RNA) where: Base-Base interactions energy: -409.830 where: short stacking energy: -173.759 Base-Backbone interact. energy: -1.101 local terms energy: -167.833567 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -568.038310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.038310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.326022 (E_RNA) where: Base-Base interactions energy: -409.792 where: short stacking energy: -156.855 Base-Backbone interact. energy: 0.235 local terms energy: -159.769077 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 1.288 (S_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: 288 Temperature: 1.150000 Total energy: -575.624085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.624085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.278947 (E_RNA) where: Base-Base interactions energy: -421.792 where: short stacking energy: -162.274 Base-Backbone interact. energy: -0.521 local terms energy: -153.965532 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -571.603245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.603245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.864243 (E_RNA) where: Base-Base interactions energy: -425.798 where: short stacking energy: -161.889 Base-Backbone interact. energy: 1.464 local terms energy: -147.531038 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -552.067442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.067442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.323369 (E_RNA) where: Base-Base interactions energy: -401.005 where: short stacking energy: -148.124 Base-Backbone interact. energy: 0.061 local terms energy: -156.378686 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 5.256 (S_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: 288 Temperature: 1.300000 Total energy: -490.755057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.755057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.279179 (E_RNA) where: Base-Base interactions energy: -354.493 where: short stacking energy: -127.061 Base-Backbone interact. energy: -0.484 local terms energy: -137.302455 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -443.892908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.892908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.607575 (E_RNA) where: Base-Base interactions energy: -339.409 where: short stacking energy: -137.465 Base-Backbone interact. energy: -0.771 local terms energy: -114.427202 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 10.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -650.095197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.095197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.531911 (E_RNA) where: Base-Base interactions energy: -479.330 where: short stacking energy: -178.424 Base-Backbone interact. energy: 3.118 local terms energy: -174.320033 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -639.507771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.507771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.574011 (E_RNA) where: Base-Base interactions energy: -459.977 where: short stacking energy: -175.621 Base-Backbone interact. energy: 4.648 local terms energy: -189.245162 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 5.066 (S_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: 289 Temperature: 1.000000 Total energy: -625.938348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.938348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.758747 (E_RNA) where: Base-Base interactions energy: -450.698 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.500 local terms energy: -177.560899 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -568.715111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.715111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.166449 (E_RNA) where: Base-Base interactions energy: -404.723 where: short stacking energy: -171.736 Base-Backbone interact. energy: -0.738 local terms energy: -165.706160 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 2.451 (S_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: 289 Temperature: 1.100000 Total energy: -562.749778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.749778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.333467 (E_RNA) where: Base-Base interactions energy: -403.985 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.445 local terms energy: -158.903601 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 0.584 (S_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: 289 Temperature: 1.150000 Total energy: -556.243866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.243866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.831696 (E_RNA) where: Base-Base interactions energy: -397.094 where: short stacking energy: -157.441 Base-Backbone interact. energy: 0.813 local terms energy: -160.550341 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -533.404779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.404779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.970674 (E_RNA) where: Base-Base interactions energy: -367.255 where: short stacking energy: -142.097 Base-Backbone interact. energy: -0.509 local terms energy: -171.206497 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 5.566 (S_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: 289 Temperature: 1.250000 Total energy: -518.525147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.525147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.517519 (E_RNA) where: Base-Base interactions energy: -362.223 where: short stacking energy: -133.941 Base-Backbone interact. energy: -0.556 local terms energy: -157.739349 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -482.265329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.265329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.748284 (E_RNA) where: Base-Base interactions energy: -351.036 where: short stacking energy: -130.457 Base-Backbone interact. energy: -1.423 local terms energy: -133.289001 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -30.988 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -428.093380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.093380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.993280 (E_RNA) where: Base-Base interactions energy: -307.560 where: short stacking energy: -115.487 Base-Backbone interact. energy: -0.164 local terms energy: -134.269439 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -28.704 Dist. restrs. and SS energy: 13.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -644.232125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.232125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.656876 (E_RNA) where: Base-Base interactions energy: -455.053 where: short stacking energy: -177.300 Base-Backbone interact. energy: -2.255 local terms energy: -187.348679 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -641.562582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.562582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.945094 (E_RNA) where: Base-Base interactions energy: -460.855 where: short stacking energy: -170.102 Base-Backbone interact. energy: -1.761 local terms energy: -179.328721 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 0.383 (S_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: 290 Temperature: 1.000000 Total energy: -632.003127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.003127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.439115 (E_RNA) where: Base-Base interactions energy: -450.984 where: short stacking energy: -164.939 Base-Backbone interact. energy: -1.243 local terms energy: -180.212342 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -560.341121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.341121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.357258 (E_RNA) where: Base-Base interactions energy: -384.795 where: short stacking energy: -140.499 Base-Backbone interact. energy: 0.019 local terms energy: -176.581100 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 1.016 (S_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: 290 Temperature: 1.100000 Total energy: -572.904537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.904537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.744039 (E_RNA) where: Base-Base interactions energy: -418.616 where: short stacking energy: -164.119 Base-Backbone interact. energy: 1.462 local terms energy: -157.590440 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 1.840 (S_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: 290 Temperature: 1.150000 Total energy: -562.446221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.446221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.346441 (E_RNA) where: Base-Base interactions energy: -409.527 where: short stacking energy: -153.724 Base-Backbone interact. energy: -0.909 local terms energy: -152.910167 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.900 (S_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: 290 Temperature: 1.200000 Total energy: -535.739136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.739136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.366769 (E_RNA) where: Base-Base interactions energy: -374.388 where: short stacking energy: -151.417 Base-Backbone interact. energy: -0.296 local terms energy: -162.682388 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 1.628 (S_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: 290 Temperature: 1.250000 Total energy: -519.575930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.575930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.439532 (E_RNA) where: Base-Base interactions energy: -403.258 where: short stacking energy: -151.340 Base-Backbone interact. energy: -0.133 local terms energy: -124.048132 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 7.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -513.264301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.264301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.675424 (E_RNA) where: Base-Base interactions energy: -356.658 where: short stacking energy: -142.657 Base-Backbone interact. energy: -0.791 local terms energy: -157.226827 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -424.280931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.280931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.959289 (E_RNA) where: Base-Base interactions energy: -305.975 where: short stacking energy: -113.391 Base-Backbone interact. energy: -1.343 local terms energy: -123.640901 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -653.003411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.003411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.605130 (E_RNA) where: Base-Base interactions energy: -476.910 where: short stacking energy: -177.547 Base-Backbone interact. energy: -1.497 local terms energy: -175.198144 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. 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: -614.372571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.372571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.899608 (E_RNA) where: Base-Base interactions energy: -434.076 where: short stacking energy: -159.347 Base-Backbone interact. energy: -2.374 local terms energy: -179.449150 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 1.527 (S_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: 291 Temperature: 1.000000 Total energy: -598.927300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.927300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.319761 (E_RNA) where: Base-Base interactions energy: -431.771 where: short stacking energy: -156.385 Base-Backbone interact. energy: -1.055 local terms energy: -166.493768 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.392 (S_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: 291 Temperature: 1.050000 Total energy: -577.138810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.138810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.239656 (E_RNA) where: Base-Base interactions energy: -416.471 where: short stacking energy: -165.230 Base-Backbone interact. energy: -1.542 local terms energy: -163.226337 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 4.101 (S_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: 291 Temperature: 1.100000 Total energy: -552.841622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.841622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.164918 (E_RNA) where: Base-Base interactions energy: -389.447 where: short stacking energy: -148.810 Base-Backbone interact. energy: -0.719 local terms energy: -163.999359 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 1.323 (S_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: -541.150515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.150515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.002204 (E_RNA) where: Base-Base interactions energy: -388.359 where: short stacking energy: -156.365 Base-Backbone interact. energy: -0.602 local terms energy: -153.041430 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -561.470261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.470261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.896905 (E_RNA) where: Base-Base interactions energy: -401.347 where: short stacking energy: -164.546 Base-Backbone interact. energy: 1.628 local terms energy: -162.178573 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -530.229620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.229620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.041274 (E_RNA) where: Base-Base interactions energy: -375.379 where: short stacking energy: -146.752 Base-Backbone interact. energy: -0.608 local terms energy: -159.054433 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 4.812 (S_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: 291 Temperature: 1.300000 Total energy: -521.137173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.137173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.216703 (E_RNA) where: Base-Base interactions energy: -374.086 where: short stacking energy: -154.374 Base-Backbone interact. energy: -1.015 local terms energy: -147.115842 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -427.753993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.753993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.366356 (E_RNA) where: Base-Base interactions energy: -297.754 where: short stacking energy: -105.442 Base-Backbone interact. energy: -1.426 local terms energy: -138.186220 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 9.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -651.907227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.907227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.529931 (E_RNA) where: Base-Base interactions energy: -457.744 where: short stacking energy: -171.893 Base-Backbone interact. energy: -0.606 local terms energy: -194.179583 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. 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: -638.632101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.632101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.027602 (E_RNA) where: Base-Base interactions energy: -464.265 where: short stacking energy: -175.184 Base-Backbone interact. energy: -0.196 local terms energy: -175.567036 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 1.396 (S_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: 292 Temperature: 1.000000 Total energy: -612.123353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.123353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.650180 (E_RNA) where: Base-Base interactions energy: -438.004 where: short stacking energy: -160.870 Base-Backbone interact. energy: 4.215 local terms energy: -178.861276 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 0.527 (S_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: 292 Temperature: 1.050000 Total energy: -591.314394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.314394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.087038 (E_RNA) where: Base-Base interactions energy: -427.671 where: short stacking energy: -159.533 Base-Backbone interact. energy: -1.289 local terms energy: -167.127380 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 4.773 (S_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: 292 Temperature: 1.100000 Total energy: -555.553200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.553200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.690392 (E_RNA) where: Base-Base interactions energy: -394.510 where: short stacking energy: -145.775 Base-Backbone interact. energy: -0.036 local terms energy: -162.144214 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 1.137 (S_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: 292 Temperature: 1.150000 Total energy: -542.126987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.126987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.877618 (E_RNA) where: Base-Base interactions energy: -378.691 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.366 local terms energy: -165.820227 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -531.767142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.767142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.597755 (E_RNA) where: Base-Base interactions energy: -390.517 where: short stacking energy: -156.634 Base-Backbone interact. energy: 1.328 local terms energy: -143.408792 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -519.629225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.629225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.261270 (E_RNA) where: Base-Base interactions energy: -381.237 where: short stacking energy: -152.412 Base-Backbone interact. energy: -1.365 local terms energy: -139.659455 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -32.124 Dist. restrs. and SS energy: 2.632 (S_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: 292 Temperature: 1.300000 Total energy: -517.476329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.476329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.614296 (E_RNA) where: Base-Base interactions energy: -377.323 where: short stacking energy: -148.226 Base-Backbone interact. energy: -0.510 local terms energy: -144.781012 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -410.972385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.972385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.717391 (E_RNA) where: Base-Base interactions energy: -302.652 where: short stacking energy: -136.973 Base-Backbone interact. energy: -1.010 local terms energy: -114.055294 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -656.672135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.672135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.638976 (E_RNA) where: Base-Base interactions energy: -476.562 where: short stacking energy: -180.737 Base-Backbone interact. energy: 0.586 local terms energy: -181.662672 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -640.466930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.466930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.920290 (E_RNA) where: Base-Base interactions energy: -450.513 where: short stacking energy: -168.305 Base-Backbone interact. energy: -2.918 local terms energy: -188.488873 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 1.453 (S_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: 293 Temperature: 1.000000 Total energy: -610.280291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.280291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.266134 (E_RNA) where: Base-Base interactions energy: -442.252 where: short stacking energy: -155.973 Base-Backbone interact. energy: -2.184 local terms energy: -166.830475 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 0.986 (S_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: 293 Temperature: 1.050000 Total energy: -588.144993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.144993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.432718 (E_RNA) where: Base-Base interactions energy: -415.717 where: short stacking energy: -153.104 Base-Backbone interact. energy: -0.870 local terms energy: -175.845451 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 4.288 (S_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: 293 Temperature: 1.100000 Total energy: -567.255188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.255188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.230468 (E_RNA) where: Base-Base interactions energy: -403.604 where: short stacking energy: -156.982 Base-Backbone interact. energy: -1.120 local terms energy: -165.506529 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: 2.975 (S_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: 293 Temperature: 1.150000 Total energy: -549.326594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.326594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.132429 (E_RNA) where: Base-Base interactions energy: -392.299 where: short stacking energy: -151.529 Base-Backbone interact. energy: 1.415 local terms energy: -159.248487 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -552.839310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.839310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.217592 (E_RNA) where: Base-Base interactions energy: -390.761 where: short stacking energy: -147.129 Base-Backbone interact. energy: 0.869 local terms energy: -165.325652 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -552.993397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.993397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.172878 (E_RNA) where: Base-Base interactions energy: -401.843 where: short stacking energy: -150.118 Base-Backbone interact. energy: 0.861 local terms energy: -155.191526 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: 3.179 (S_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: 293 Temperature: 1.300000 Total energy: -528.195075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.195075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.743687 (E_RNA) where: Base-Base interactions energy: -375.405 where: short stacking energy: -154.378 Base-Backbone interact. energy: -0.613 local terms energy: -154.725132 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -431.066057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.066057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.504641 (E_RNA) where: Base-Base interactions energy: -311.385 where: short stacking energy: -120.646 Base-Backbone interact. energy: -2.225 local terms energy: -128.894830 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: 11.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -659.276610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.276610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.882386 (E_RNA) where: Base-Base interactions energy: -476.390 where: short stacking energy: -181.350 Base-Backbone interact. energy: -1.156 local terms energy: -182.336949 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -647.615627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.615627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.808873 (E_RNA) where: Base-Base interactions energy: -470.933 where: short stacking energy: -176.650 Base-Backbone interact. energy: 0.622 local terms energy: -178.497613 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 1.193 (S_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: 294 Temperature: 1.000000 Total energy: -621.343582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.343582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.616002 (E_RNA) where: Base-Base interactions energy: -446.863 where: short stacking energy: -160.486 Base-Backbone interact. energy: 0.831 local terms energy: -175.583822 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -570.661983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.661983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.153568 (E_RNA) where: Base-Base interactions energy: -409.040 where: short stacking energy: -168.557 Base-Backbone interact. energy: 1.630 local terms energy: -169.743927 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 6.492 (S_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: -546.723862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.723862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.019892 (E_RNA) where: Base-Base interactions energy: -386.400 where: short stacking energy: -158.179 Base-Backbone interact. energy: -0.776 local terms energy: -160.844038 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 1.296 (S_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: 294 Temperature: 1.150000 Total energy: -550.204647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.204647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.482957 (E_RNA) where: Base-Base interactions energy: -401.780 where: short stacking energy: -149.597 Base-Backbone interact. energy: -1.786 local terms energy: -151.916852 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -540.958456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.958456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.117309 (E_RNA) where: Base-Base interactions energy: -392.147 where: short stacking energy: -156.898 Base-Backbone interact. energy: 0.768 local terms energy: -152.737711 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -540.605317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.605317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.943121 (E_RNA) where: Base-Base interactions energy: -403.748 where: short stacking energy: -159.169 Base-Backbone interact. energy: 1.726 local terms energy: -141.921145 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 3.338 (S_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: 294 Temperature: 1.300000 Total energy: -525.854543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.854543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.464724 (E_RNA) where: Base-Base interactions energy: -389.958 where: short stacking energy: -141.581 Base-Backbone interact. energy: 0.092 local terms energy: -142.598399 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -415.557149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.557149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.039320 (E_RNA) where: Base-Base interactions energy: -297.389 where: short stacking energy: -110.494 Base-Backbone interact. energy: 0.134 local terms energy: -125.784605 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -24.458 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -652.525842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.525842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.792718 (E_RNA) where: Base-Base interactions energy: -466.204 where: short stacking energy: -179.460 Base-Backbone interact. energy: -0.970 local terms energy: -185.618240 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 0.267 (S_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: 295 Temperature: 0.950000 Total energy: -627.345126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.345126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.837341 (E_RNA) where: Base-Base interactions energy: -446.620 where: short stacking energy: -169.837 Base-Backbone interact. energy: -1.987 local terms energy: -179.230707 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -622.085549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.085549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.838763 (E_RNA) where: Base-Base interactions energy: -459.568 where: short stacking energy: -174.357 Base-Backbone interact. energy: -1.846 local terms energy: -161.424762 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.753 (S_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: 295 Temperature: 1.050000 Total energy: -557.659990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.659990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.112688 (E_RNA) where: Base-Base interactions energy: -399.796 where: short stacking energy: -158.669 Base-Backbone interact. energy: -0.162 local terms energy: -162.153804 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 4.453 (S_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: 295 Temperature: 1.100000 Total energy: -540.430052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.430052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.167531 (E_RNA) where: Base-Base interactions energy: -385.698 where: short stacking energy: -151.745 Base-Backbone interact. energy: -1.415 local terms energy: -154.054307 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -540.298121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.298121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.300240 (E_RNA) where: Base-Base interactions energy: -401.854 where: short stacking energy: -149.293 Base-Backbone interact. energy: -1.401 local terms energy: -140.045637 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: 3.002 (S_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: 295 Temperature: 1.200000 Total energy: -521.991549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.991549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.971581 (E_RNA) where: Base-Base interactions energy: -374.683 where: short stacking energy: -138.946 Base-Backbone interact. energy: 5.316 local terms energy: -155.603970 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 2.980 (S_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: 295 Temperature: 1.250000 Total energy: -518.440897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.440897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.792293 (E_RNA) where: Base-Base interactions energy: -377.608 where: short stacking energy: -143.441 Base-Backbone interact. energy: 0.278 local terms energy: -146.461841 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 5.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -522.842671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.842671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.694254 (E_RNA) where: Base-Base interactions energy: -379.904 where: short stacking energy: -147.637 Base-Backbone interact. energy: -0.925 local terms energy: -147.864538 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -418.991217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.991217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.278955 (E_RNA) where: Base-Base interactions energy: -288.473 where: short stacking energy: -108.895 Base-Backbone interact. energy: -2.331 local terms energy: -136.474873 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 8.288 (S_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: 296 Temperature: 0.900000 Total energy: -645.969932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.969932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.424249 (E_RNA) where: Base-Base interactions energy: -454.936 where: short stacking energy: -177.077 Base-Backbone interact. energy: -2.651 local terms energy: -188.837483 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -43.315 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -632.611278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.611278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.355626 (E_RNA) where: Base-Base interactions energy: -448.673 where: short stacking energy: -172.235 Base-Backbone interact. energy: -0.562 local terms energy: -185.120707 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -625.928178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.928178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.348525 (E_RNA) where: Base-Base interactions energy: -452.172 where: short stacking energy: -167.768 Base-Backbone interact. energy: 0.861 local terms energy: -175.037871 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -564.948177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.948177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.399577 (E_RNA) where: Base-Base interactions energy: -397.070 where: short stacking energy: -162.730 Base-Backbone interact. energy: 4.412 local terms energy: -175.741200 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -576.871216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.871216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.254345 (E_RNA) where: Base-Base interactions energy: -417.893 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.844 local terms energy: -158.517628 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 0.383 (S_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: 296 Temperature: 1.150000 Total energy: -540.954745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.954745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.823488 (E_RNA) where: Base-Base interactions energy: -381.380 where: short stacking energy: -146.484 Base-Backbone interact. energy: -0.834 local terms energy: -159.609422 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -549.444088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.444088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.192884 (E_RNA) where: Base-Base interactions energy: -377.844 where: short stacking energy: -145.980 Base-Backbone interact. energy: -1.868 local terms energy: -174.480616 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 4.749 (S_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: 296 Temperature: 1.250000 Total energy: -524.378433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.378433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.782955 (E_RNA) where: Base-Base interactions energy: -385.001 where: short stacking energy: -143.598 Base-Backbone interact. energy: -0.361 local terms energy: -144.421224 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -511.307717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.307717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.432063 (E_RNA) where: Base-Base interactions energy: -369.329 where: short stacking energy: -148.099 Base-Backbone interact. energy: -0.438 local terms energy: -151.664785 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 10.124 (S_DIST_RNA) chem. 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: -449.484437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.484437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.144101 (E_RNA) where: Base-Base interactions energy: -315.710 where: short stacking energy: -118.141 Base-Backbone interact. energy: 0.439 local terms energy: -135.873512 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -19.731 Dist. restrs. and SS energy: 1.660 (S_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: 297 Temperature: 0.900000 Total energy: -657.612628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.612628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.310210 (E_RNA) where: Base-Base interactions energy: -475.432 where: short stacking energy: -174.391 Base-Backbone interact. energy: 1.808 local terms energy: -184.686987 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -637.933352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.933352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.465483 (E_RNA) where: Base-Base interactions energy: -468.293 where: short stacking energy: -173.011 Base-Backbone interact. energy: 0.696 local terms energy: -170.869088 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -639.390757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.390757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.310764 (E_RNA) where: Base-Base interactions energy: -455.121 where: short stacking energy: -178.903 Base-Backbone interact. energy: -0.896 local terms energy: -184.294299 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.920 (S_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: 297 Temperature: 1.050000 Total energy: -592.691412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.691412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.453931 (E_RNA) where: Base-Base interactions energy: -412.203 where: short stacking energy: -157.593 Base-Backbone interact. energy: 0.808 local terms energy: -182.059113 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 0.763 (S_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: 297 Temperature: 1.100000 Total energy: -554.192308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.192308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.794264 (E_RNA) where: Base-Base interactions energy: -392.554 where: short stacking energy: -152.727 Base-Backbone interact. energy: -2.055 local terms energy: -164.185572 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 4.602 (S_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: 297 Temperature: 1.150000 Total energy: -546.885904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.885904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.877090 (E_RNA) where: Base-Base interactions energy: -382.866 where: short stacking energy: -153.585 Base-Backbone interact. energy: 0.335 local terms energy: -168.345349 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. 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: -539.066797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.066797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.882228 (E_RNA) where: Base-Base interactions energy: -384.341 where: short stacking energy: -142.300 Base-Backbone interact. energy: -0.645 local terms energy: -157.896281 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: 3.815 (S_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: 297 Temperature: 1.250000 Total energy: -529.176640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.176640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.085690 (E_RNA) where: Base-Base interactions energy: -376.441 where: short stacking energy: -149.654 Base-Backbone interact. energy: -1.516 local terms energy: -152.128545 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -33.893 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -501.559859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.559859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.330716 (E_RNA) where: Base-Base interactions energy: -357.446 where: short stacking energy: -142.701 Base-Backbone interact. energy: -0.276 local terms energy: -162.608383 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 18.771 (S_DIST_RNA) chem. 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: -423.997898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.997898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.122362 (E_RNA) where: Base-Base interactions energy: -314.737 where: short stacking energy: -112.374 Base-Backbone interact. energy: -1.270 local terms energy: -122.115028 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -16.169 Dist. restrs. and SS energy: 14.124 (S_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: 298 Temperature: 0.900000 Total energy: -639.580072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.580072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.216164 (E_RNA) where: Base-Base interactions energy: -467.006 where: short stacking energy: -172.580 Base-Backbone interact. energy: -1.906 local terms energy: -171.303581 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -635.094791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.094791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.628433 (E_RNA) where: Base-Base interactions energy: -455.298 where: short stacking energy: -170.144 Base-Backbone interact. energy: -2.165 local terms energy: -179.165567 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 1.534 (S_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: -612.887118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.887118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.301815 (E_RNA) where: Base-Base interactions energy: -437.055 where: short stacking energy: -175.652 Base-Backbone interact. energy: -2.784 local terms energy: -173.462867 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -619.082058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.082058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.326000 (E_RNA) where: Base-Base interactions energy: -448.113 where: short stacking energy: -174.978 Base-Backbone interact. energy: -1.879 local terms energy: -170.333728 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 1.244 (S_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: -566.347164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.347164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.685965 (E_RNA) where: Base-Base interactions energy: -400.131 where: short stacking energy: -155.038 Base-Backbone interact. energy: -1.200 local terms energy: -166.354468 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -540.428700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.428700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.595418 (E_RNA) where: Base-Base interactions energy: -384.930 where: short stacking energy: -155.002 Base-Backbone interact. energy: -0.398 local terms energy: -161.267251 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 6.167 (S_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: 298 Temperature: 1.200000 Total energy: -534.886802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.886802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.944995 (E_RNA) where: Base-Base interactions energy: -374.386 where: short stacking energy: -147.199 Base-Backbone interact. energy: 1.375 local terms energy: -162.933741 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 1.058 (S_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: 298 Temperature: 1.250000 Total energy: -531.213875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.213875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.328734 (E_RNA) where: Base-Base interactions energy: -392.301 where: short stacking energy: -125.246 Base-Backbone interact. energy: 1.589 local terms energy: -146.616824 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -497.551399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.551399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.718564 (E_RNA) where: Base-Base interactions energy: -367.590 where: short stacking energy: -134.638 Base-Backbone interact. energy: -1.280 local terms energy: -129.848464 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -423.936882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.936882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.485185 (E_RNA) where: Base-Base interactions energy: -313.956 where: short stacking energy: -113.794 Base-Backbone interact. energy: -1.292 local terms energy: -121.237532 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -19.296 Dist. restrs. and SS energy: 12.548 (S_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: 299 Temperature: 0.900000 Total energy: -635.951112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.951112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.838274 (E_RNA) where: Base-Base interactions energy: -464.523 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.916 local terms energy: -171.399583 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -645.376822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.376822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.067549 (E_RNA) where: Base-Base interactions energy: -460.445 where: short stacking energy: -178.284 Base-Backbone interact. energy: -1.083 local terms energy: -184.539250 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 0.691 (S_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: -599.708647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.708647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.078971 (E_RNA) where: Base-Base interactions energy: -425.457 where: short stacking energy: -159.303 Base-Backbone interact. energy: -1.877 local terms energy: -172.745623 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -606.924980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.924980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.619907 (E_RNA) where: Base-Base interactions energy: -449.574 where: short stacking energy: -187.829 Base-Backbone interact. energy: -2.014 local terms energy: -156.031534 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.695 (S_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: -562.956789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.956789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.438023 (E_RNA) where: Base-Base interactions energy: -396.459 where: short stacking energy: -149.672 Base-Backbone interact. energy: -1.478 local terms energy: -166.501137 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -562.987872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.987872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.056151 (E_RNA) where: Base-Base interactions energy: -411.523 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.240 local terms energy: -153.292446 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 2.068 (S_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: 299 Temperature: 1.200000 Total energy: -547.059767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.059767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.578094 (E_RNA) where: Base-Base interactions energy: -379.494 where: short stacking energy: -142.995 Base-Backbone interact. energy: -0.325 local terms energy: -168.759365 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 1.518 (S_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: 299 Temperature: 1.250000 Total energy: -519.474200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.474200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.685587 (E_RNA) where: Base-Base interactions energy: -381.582 where: short stacking energy: -145.093 Base-Backbone interact. energy: 1.956 local terms energy: -140.059493 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -508.090008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.090008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.984021 (E_RNA) where: Base-Base interactions energy: -361.373 where: short stacking energy: -145.257 Base-Backbone interact. energy: -0.973 local terms energy: -149.638014 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -423.944400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.944400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.441356 (E_RNA) where: Base-Base interactions energy: -307.906 where: short stacking energy: -108.542 Base-Backbone interact. energy: 1.279 local terms energy: -125.814765 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -30.222 Dist. restrs. and SS energy: 8.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -640.775687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.775687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.662233 (E_RNA) where: Base-Base interactions energy: -463.875 where: short stacking energy: -172.168 Base-Backbone interact. energy: 1.633 local terms energy: -179.420712 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.887 (S_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: 300 Temperature: 0.950000 Total energy: -629.956887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.956887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.148940 (E_RNA) where: Base-Base interactions energy: -442.889 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.763 local terms energy: -186.496584 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -632.781388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.781388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.891099 (E_RNA) where: Base-Base interactions energy: -465.393 where: short stacking energy: -182.008 Base-Backbone interact. energy: -0.589 local terms energy: -167.908908 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 1.110 (S_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: 300 Temperature: 1.050000 Total energy: -596.899204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.899204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.322742 (E_RNA) where: Base-Base interactions energy: -426.094 where: short stacking energy: -152.038 Base-Backbone interact. energy: -0.438 local terms energy: -170.790786 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 0.424 (S_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: 300 Temperature: 1.100000 Total energy: -553.674628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.674628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.405138 (E_RNA) where: Base-Base interactions energy: -407.638 where: short stacking energy: -153.251 Base-Backbone interact. energy: 0.358 local terms energy: -150.125448 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 3.731 (S_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: -548.001629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.001629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.101083 (E_RNA) where: Base-Base interactions energy: -386.985 where: short stacking energy: -143.371 Base-Backbone interact. energy: 0.094 local terms energy: -164.210317 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. 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: -558.288798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.288798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.843518 (E_RNA) where: Base-Base interactions energy: -403.775 where: short stacking energy: -152.529 Base-Backbone interact. energy: -0.888 local terms energy: -156.180801 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 2.555 (S_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: 300 Temperature: 1.250000 Total energy: -524.419319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.419319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.201594 (E_RNA) where: Base-Base interactions energy: -368.283 where: short stacking energy: -154.136 Base-Backbone interact. energy: -1.207 local terms energy: -157.712254 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -487.795894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.795894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.865650 (E_RNA) where: Base-Base interactions energy: -348.126 where: short stacking energy: -130.622 Base-Backbone interact. energy: -0.200 local terms energy: -142.539616 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -33.805 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -420.777040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.777040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.980262 (E_RNA) where: Base-Base interactions energy: -293.127 where: short stacking energy: -122.937 Base-Backbone interact. energy: 1.392 local terms energy: -135.246049 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -639.592357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.592357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.196974 (E_RNA) where: Base-Base interactions energy: -466.136 where: short stacking energy: -178.674 Base-Backbone interact. energy: -1.453 local terms energy: -172.608457 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 0.605 (S_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: 301 Temperature: 0.950000 Total energy: -634.943666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.943666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.229029 (E_RNA) where: Base-Base interactions energy: -453.631 where: short stacking energy: -169.726 Base-Backbone interact. energy: -1.660 local terms energy: -179.938089 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. 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: -621.096218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.096218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.722863 (E_RNA) where: Base-Base interactions energy: -450.844 where: short stacking energy: -155.589 Base-Backbone interact. energy: -1.508 local terms energy: -169.371330 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.627 (S_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: 301 Temperature: 1.050000 Total energy: -595.352690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.352690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.411692 (E_RNA) where: Base-Base interactions energy: -425.862 where: short stacking energy: -158.702 Base-Backbone interact. energy: -2.156 local terms energy: -168.394589 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 1.059 (S_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: 301 Temperature: 1.100000 Total energy: -566.990980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.990980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.980232 (E_RNA) where: Base-Base interactions energy: -398.634 where: short stacking energy: -139.907 Base-Backbone interact. energy: -0.521 local terms energy: -168.825035 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -577.561384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.561384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.697588 (E_RNA) where: Base-Base interactions energy: -413.131 where: short stacking energy: -159.512 Base-Backbone interact. energy: 1.702 local terms energy: -169.267984 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: 3.136 (S_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: 301 Temperature: 1.200000 Total energy: -549.193139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.193139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.944228 (E_RNA) where: Base-Base interactions energy: -391.858 where: short stacking energy: -156.936 Base-Backbone interact. energy: 0.958 local terms energy: -160.043749 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 1.751 (S_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: 301 Temperature: 1.250000 Total energy: -505.554220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.554220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.090898 (E_RNA) where: Base-Base interactions energy: -360.637 where: short stacking energy: -145.306 Base-Backbone interact. energy: -0.719 local terms energy: -146.734086 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -474.824026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.824026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.404306 (E_RNA) where: Base-Base interactions energy: -329.002 where: short stacking energy: -138.339 Base-Backbone interact. energy: -0.797 local terms energy: -152.605793 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 7.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -396.151051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.151051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.625520 (E_RNA) where: Base-Base interactions energy: -278.156 where: short stacking energy: -117.211 Base-Backbone interact. energy: -0.741 local terms energy: -127.728876 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 10.474 (S_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: 302 Temperature: 0.900000 Total energy: -632.056469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.056469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.597348 (E_RNA) where: Base-Base interactions energy: -459.107 where: short stacking energy: -176.958 Base-Backbone interact. energy: -1.218 local terms energy: -173.272932 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -641.014686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.014686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.266912 (E_RNA) where: Base-Base interactions energy: -451.059 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.763 local terms energy: -190.444520 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. 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: -637.551928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.551928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.633972 (E_RNA) where: Base-Base interactions energy: -470.458 where: short stacking energy: -179.309 Base-Backbone interact. energy: -1.117 local terms energy: -167.058908 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: 1.082 (S_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: 302 Temperature: 1.050000 Total energy: -599.551778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.551778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.152338 (E_RNA) where: Base-Base interactions energy: -417.643 where: short stacking energy: -153.744 Base-Backbone interact. energy: -1.630 local terms energy: -180.878471 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -577.874530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.874530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.839039 (E_RNA) where: Base-Base interactions energy: -411.532 where: short stacking energy: -163.433 Base-Backbone interact. energy: -0.069 local terms energy: -167.237792 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -551.324063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.324063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.720511 (E_RNA) where: Base-Base interactions energy: -399.970 where: short stacking energy: -149.782 Base-Backbone interact. energy: 1.858 local terms energy: -154.607966 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 1.396 (S_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: 302 Temperature: 1.200000 Total energy: -553.067261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.067261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.027939 (E_RNA) where: Base-Base interactions energy: -392.303 where: short stacking energy: -143.243 Base-Backbone interact. energy: 0.467 local terms energy: -166.191681 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 4.961 (S_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: 302 Temperature: 1.250000 Total energy: -496.206038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.206038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.674126 (E_RNA) where: Base-Base interactions energy: -354.288 where: short stacking energy: -129.171 Base-Backbone interact. energy: 1.657 local terms energy: -147.042189 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -455.630207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.630207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.161043 (E_RNA) where: Base-Base interactions energy: -324.198 where: short stacking energy: -115.093 Base-Backbone interact. energy: -1.569 local terms energy: -138.393902 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 8.531 (S_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: 302 Temperature: 1.350000 Total energy: -465.562601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.562601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.817344 (E_RNA) where: Base-Base interactions energy: -331.122 where: short stacking energy: -123.653 Base-Backbone interact. energy: -0.906 local terms energy: -136.789427 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 3.255 (S_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: 303 Temperature: 0.900000 Total energy: -643.948333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.948333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.164324 (E_RNA) where: Base-Base interactions energy: -458.692 where: short stacking energy: -165.106 Base-Backbone interact. energy: 2.498 local terms energy: -187.970293 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -634.480256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.480256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.850976 (E_RNA) where: Base-Base interactions energy: -448.715 where: short stacking energy: -177.568 Base-Backbone interact. energy: -0.664 local terms energy: -185.472002 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -637.505488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.505488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.803151 (E_RNA) where: Base-Base interactions energy: -466.006 where: short stacking energy: -169.049 Base-Backbone interact. energy: -0.323 local terms energy: -171.473911 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -596.149471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.149471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.866486 (E_RNA) where: Base-Base interactions energy: -422.325 where: short stacking energy: -167.545 Base-Backbone interact. energy: 0.102 local terms energy: -174.643517 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -564.902467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.902467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.461287 (E_RNA) where: Base-Base interactions energy: -406.511 where: short stacking energy: -166.115 Base-Backbone interact. energy: 0.847 local terms energy: -160.797308 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -565.390313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.390313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.948081 (E_RNA) where: Base-Base interactions energy: -385.937 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.284 local terms energy: -179.727339 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 0.558 (S_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: 303 Temperature: 1.200000 Total energy: -536.864557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.864557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.308256 (E_RNA) where: Base-Base interactions energy: -379.910 where: short stacking energy: -149.018 Base-Backbone interact. energy: -1.711 local terms energy: -157.687059 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -476.093394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.093394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.154693 (E_RNA) where: Base-Base interactions energy: -332.757 where: short stacking energy: -139.947 Base-Backbone interact. energy: -1.944 local terms energy: -149.454350 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 8.061 (S_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: 303 Temperature: 1.300000 Total energy: -503.957611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.957611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.518416 (E_RNA) where: Base-Base interactions energy: -356.463 where: short stacking energy: -139.628 Base-Backbone interact. energy: -0.368 local terms energy: -148.687494 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: 1.561 (S_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: 303 Temperature: 1.350000 Total energy: -488.917990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.917990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.264890 (E_RNA) where: Base-Base interactions energy: -362.120 where: short stacking energy: -135.800 Base-Backbone interact. energy: 0.136 local terms energy: -134.281114 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -657.610292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.610292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.869386 (E_RNA) where: Base-Base interactions energy: -475.529 where: short stacking energy: -177.957 Base-Backbone interact. energy: -1.816 local terms energy: -180.524026 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.259 (S_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: 304 Temperature: 0.950000 Total energy: -620.025419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.025419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.930806 (E_RNA) where: Base-Base interactions energy: -441.815 where: short stacking energy: -160.490 Base-Backbone interact. energy: 0.226 local terms energy: -179.341940 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -621.470141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.470141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.041417 (E_RNA) where: Base-Base interactions energy: -450.450 where: short stacking energy: -178.254 Base-Backbone interact. energy: 0.596 local terms energy: -175.187088 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -578.648411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.648411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.775606 (E_RNA) where: Base-Base interactions energy: -394.867 where: short stacking energy: -157.527 Base-Backbone interact. energy: -0.487 local terms energy: -185.421876 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 2.127 (S_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: 304 Temperature: 1.100000 Total energy: -596.686470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.686470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.315075 (E_RNA) where: Base-Base interactions energy: -425.596 where: short stacking energy: -166.463 Base-Backbone interact. energy: 0.495 local terms energy: -172.214312 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -552.349377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.349377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.686127 (E_RNA) where: Base-Base interactions energy: -391.218 where: short stacking energy: -170.345 Base-Backbone interact. energy: -0.774 local terms energy: -161.694038 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 1.337 (S_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: 304 Temperature: 1.200000 Total energy: -553.644183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.644183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.436167 (E_RNA) where: Base-Base interactions energy: -413.031 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.871 local terms energy: -140.533859 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -463.782129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.782129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.362625 (E_RNA) where: Base-Base interactions energy: -333.111 where: short stacking energy: -109.691 Base-Backbone interact. energy: -1.620 local terms energy: -135.631780 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -475.553859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.553859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.742213 (E_RNA) where: Base-Base interactions energy: -324.703 where: short stacking energy: -141.876 Base-Backbone interact. energy: -0.868 local terms energy: -153.170561 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -503.325233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.325233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.477418 (E_RNA) where: Base-Base interactions energy: -362.529 where: short stacking energy: -143.937 Base-Backbone interact. energy: 2.587 local terms energy: -148.535069 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -33.635 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -663.605851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.605851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.013152 (E_RNA) where: Base-Base interactions energy: -479.454 where: short stacking energy: -185.760 Base-Backbone interact. energy: 5.805 local terms energy: -190.364399 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -617.370471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.370471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.610129 (E_RNA) where: Base-Base interactions energy: -451.635 where: short stacking energy: -179.275 Base-Backbone interact. energy: -2.022 local terms energy: -166.952532 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -619.872069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.872069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.542326 (E_RNA) where: Base-Base interactions energy: -461.205 where: short stacking energy: -169.052 Base-Backbone interact. energy: 3.029 local terms energy: -162.365456 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -596.273489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.273489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.685702 (E_RNA) where: Base-Base interactions energy: -420.106 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.477 local terms energy: -181.103069 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 5.412 (S_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: 305 Temperature: 1.100000 Total energy: -575.036049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.036049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.990179 (E_RNA) where: Base-Base interactions energy: -410.979 where: short stacking energy: -149.126 Base-Backbone interact. energy: 0.100 local terms energy: -167.111401 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -534.409536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.409536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.160047 (E_RNA) where: Base-Base interactions energy: -391.213 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.032 local terms energy: -148.915428 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 5.751 (S_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: 305 Temperature: 1.200000 Total energy: -550.705019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.705019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.145807 (E_RNA) where: Base-Base interactions energy: -393.756 where: short stacking energy: -148.064 Base-Backbone interact. energy: -0.693 local terms energy: -159.696471 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -486.949877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.949877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.408799 (E_RNA) where: Base-Base interactions energy: -360.727 where: short stacking energy: -133.517 Base-Backbone interact. energy: -0.003 local terms energy: -127.678615 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -22.928 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -449.223339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.223339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.679627 (E_RNA) where: Base-Base interactions energy: -337.754 where: short stacking energy: -127.501 Base-Backbone interact. energy: -1.396 local terms energy: -119.529266 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 9.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -510.586563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.586563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.981015 (E_RNA) where: Base-Base interactions energy: -362.698 where: short stacking energy: -137.745 Base-Backbone interact. energy: -0.493 local terms energy: -148.789708 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -652.066086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.066086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.712350 (E_RNA) where: Base-Base interactions energy: -465.042 where: short stacking energy: -187.705 Base-Backbone interact. energy: -2.061 local terms energy: -185.608556 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -644.100971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.100971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.596917 (E_RNA) where: Base-Base interactions energy: -458.105 where: short stacking energy: -165.791 Base-Backbone interact. energy: -1.548 local terms energy: -184.944203 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.496 (S_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: 306 Temperature: 1.000000 Total energy: -622.273767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.273767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.954605 (E_RNA) where: Base-Base interactions energy: -455.392 where: short stacking energy: -163.458 Base-Backbone interact. energy: -1.244 local terms energy: -166.318571 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -574.775905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.775905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.967844 (E_RNA) where: Base-Base interactions energy: -413.207 where: short stacking energy: -143.683 Base-Backbone interact. energy: -0.622 local terms energy: -167.138440 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -595.350685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.350685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.149490 (E_RNA) where: Base-Base interactions energy: -421.094 where: short stacking energy: -166.909 Base-Backbone interact. energy: 0.032 local terms energy: -175.086946 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -551.054140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.054140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.364704 (E_RNA) where: Base-Base interactions energy: -396.015 where: short stacking energy: -166.100 Base-Backbone interact. energy: -0.667 local terms energy: -156.683291 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -547.694125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.694125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.503311 (E_RNA) where: Base-Base interactions energy: -395.919 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.727 local terms energy: -157.856688 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 6.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -498.700982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.700982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.019420 (E_RNA) where: Base-Base interactions energy: -351.026 where: short stacking energy: -136.310 Base-Backbone interact. energy: 0.092 local terms energy: -151.085108 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 3.318 (S_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: 306 Temperature: 1.300000 Total energy: -524.487584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.487584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.362098 (E_RNA) where: Base-Base interactions energy: -382.476 where: short stacking energy: -133.964 Base-Backbone interact. energy: -1.315 local terms energy: -143.571190 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -31.449 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. 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: -419.181069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.181069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.791691 (E_RNA) where: Base-Base interactions energy: -301.248 where: short stacking energy: -113.832 Base-Backbone interact. energy: -0.894 local terms energy: -125.649184 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -18.614 Dist. restrs. and SS energy: 8.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -655.571314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.571314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.905289 (E_RNA) where: Base-Base interactions energy: -471.006 where: short stacking energy: -185.829 Base-Backbone interact. energy: -0.322 local terms energy: -184.577585 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.334 (S_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: 307 Temperature: 0.950000 Total energy: -635.963378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.963378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.229154 (E_RNA) where: Base-Base interactions energy: -460.345 where: short stacking energy: -175.691 Base-Backbone interact. energy: -0.600 local terms energy: -176.284438 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -634.515658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.515658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.793881 (E_RNA) where: Base-Base interactions energy: -457.688 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.896 local terms energy: -176.209907 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.278 (S_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: 307 Temperature: 1.050000 Total energy: -589.981890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.981890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.167990 (E_RNA) where: Base-Base interactions energy: -412.822 where: short stacking energy: -164.138 Base-Backbone interact. energy: 2.589 local terms energy: -180.935655 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. 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: -560.505883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.505883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.520307 (E_RNA) where: Base-Base interactions energy: -404.059 where: short stacking energy: -159.009 Base-Backbone interact. energy: -0.839 local terms energy: -157.622200 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 2.014 (S_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: 307 Temperature: 1.150000 Total energy: -555.008609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.008609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.045269 (E_RNA) where: Base-Base interactions energy: -399.661 where: short stacking energy: -149.752 Base-Backbone interact. energy: 0.352 local terms energy: -156.736379 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -550.716408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.716408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.733979 (E_RNA) where: Base-Base interactions energy: -387.860 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.440 local terms energy: -163.433642 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 1.018 (S_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: 307 Temperature: 1.250000 Total energy: -520.214886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.214886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.716107 (E_RNA) where: Base-Base interactions energy: -379.485 where: short stacking energy: -145.051 Base-Backbone interact. energy: -0.146 local terms energy: -141.085725 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -31.057 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -496.760732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.760732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.511400 (E_RNA) where: Base-Base interactions energy: -362.588 where: short stacking energy: -129.025 Base-Backbone interact. energy: -1.133 local terms energy: -135.790637 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. 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: -417.377760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.377760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.774584 (E_RNA) where: Base-Base interactions energy: -292.821 where: short stacking energy: -119.974 Base-Backbone interact. energy: 0.729 local terms energy: -136.683032 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -4.187 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 11.397 (S_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: 308 Temperature: 0.900000 Total energy: -646.615486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.615486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.312842 (E_RNA) where: Base-Base interactions energy: -462.324 where: short stacking energy: -170.005 Base-Backbone interact. energy: -1.055 local terms energy: -183.933595 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -637.214744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.214744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.562619 (E_RNA) where: Base-Base interactions energy: -467.733 where: short stacking energy: -186.588 Base-Backbone interact. energy: -1.406 local terms energy: -168.423985 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -624.720886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.720886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.640899 (E_RNA) where: Base-Base interactions energy: -458.681 where: short stacking energy: -166.326 Base-Backbone interact. energy: -1.491 local terms energy: -165.469238 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 0.920 (S_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: 308 Temperature: 1.050000 Total energy: -573.416510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.416510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.564559 (E_RNA) where: Base-Base interactions energy: -414.091 where: short stacking energy: -159.825 Base-Backbone interact. energy: -2.408 local terms energy: -158.065130 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. 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: -553.992168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.992168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.706341 (E_RNA) where: Base-Base interactions energy: -392.214 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.759 local terms energy: -161.733426 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 0.714 (S_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: 308 Temperature: 1.150000 Total energy: -571.072633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.072633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.116559 (E_RNA) where: Base-Base interactions energy: -413.115 where: short stacking energy: -151.507 Base-Backbone interact. energy: -0.768 local terms energy: -159.232908 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 2.044 (S_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: 308 Temperature: 1.200000 Total energy: -555.117958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.117958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.729224 (E_RNA) where: Base-Base interactions energy: -402.758 where: short stacking energy: -154.890 Base-Backbone interact. energy: -0.712 local terms energy: -152.259348 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.611 (S_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: 308 Temperature: 1.250000 Total energy: -509.721629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.721629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.905972 (E_RNA) where: Base-Base interactions energy: -352.706 where: short stacking energy: -139.491 Base-Backbone interact. energy: -0.641 local terms energy: -161.558383 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -516.798050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.798050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.960338 (E_RNA) where: Base-Base interactions energy: -379.284 where: short stacking energy: -143.047 Base-Backbone interact. energy: -0.407 local terms energy: -138.268828 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -32.108 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -420.460132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.460132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.648168 (E_RNA) where: Base-Base interactions energy: -299.970 where: short stacking energy: -97.141 Base-Backbone interact. energy: 1.071 local terms energy: -126.748583 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 5.188 (S_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: 309 Temperature: 0.900000 Total energy: -646.449569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.449569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.727559 (E_RNA) where: Base-Base interactions energy: -466.248 where: short stacking energy: -177.762 Base-Backbone interact. energy: -1.184 local terms energy: -179.295811 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -616.111489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.111489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.709548 (E_RNA) where: Base-Base interactions energy: -437.971 where: short stacking energy: -164.089 Base-Backbone interact. energy: 0.035 local terms energy: -179.774084 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. 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: -615.685649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.685649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.636801 (E_RNA) where: Base-Base interactions energy: -444.988 where: short stacking energy: -169.085 Base-Backbone interact. energy: -0.630 local terms energy: -171.018298 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -590.507423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.507423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.114712 (E_RNA) where: Base-Base interactions energy: -416.212 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.069 local terms energy: -174.833565 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -575.802135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.802135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.652448 (E_RNA) where: Base-Base interactions energy: -412.761 where: short stacking energy: -166.050 Base-Backbone interact. energy: -1.299 local terms energy: -164.593276 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 2.850 (S_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: 309 Temperature: 1.150000 Total energy: -563.244429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.244429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.775629 (E_RNA) where: Base-Base interactions energy: -402.001 where: short stacking energy: -152.729 Base-Backbone interact. energy: -1.106 local terms energy: -160.668557 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 0.531 (S_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: 309 Temperature: 1.200000 Total energy: -550.908762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.908762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.882187 (E_RNA) where: Base-Base interactions energy: -403.815 where: short stacking energy: -172.485 Base-Backbone interact. energy: -0.695 local terms energy: -150.372878 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 3.973 (S_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: 309 Temperature: 1.250000 Total energy: -528.971260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.971260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.991007 (E_RNA) where: Base-Base interactions energy: -358.922 where: short stacking energy: -138.322 Base-Backbone interact. energy: -0.488 local terms energy: -171.580863 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -503.486276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.486276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.176189 (E_RNA) where: Base-Base interactions energy: -364.997 where: short stacking energy: -153.131 Base-Backbone interact. energy: 0.365 local terms energy: -139.543661 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -446.680222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.680222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.088262 (E_RNA) where: Base-Base interactions energy: -334.448 where: short stacking energy: -131.735 Base-Backbone interact. energy: -1.421 local terms energy: -121.219157 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 10.408 (S_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: 310 Temperature: 0.900000 Total energy: -651.632515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.632515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.769703 (E_RNA) where: Base-Base interactions energy: -464.879 where: short stacking energy: -171.503 Base-Backbone interact. energy: -1.015 local terms energy: -186.875297 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -634.201900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.201900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.479461 (E_RNA) where: Base-Base interactions energy: -457.852 where: short stacking energy: -160.372 Base-Backbone interact. energy: -1.297 local terms energy: -175.330549 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -620.089021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.089021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.591842 (E_RNA) where: Base-Base interactions energy: -436.932 where: short stacking energy: -160.036 Base-Backbone interact. energy: -1.443 local terms energy: -182.216183 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -581.842186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.842186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.359537 (E_RNA) where: Base-Base interactions energy: -412.196 where: short stacking energy: -155.602 Base-Backbone interact. energy: -1.325 local terms energy: -168.838554 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -601.775591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.775591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.928716 (E_RNA) where: Base-Base interactions energy: -438.310 where: short stacking energy: -174.775 Base-Backbone interact. energy: 1.406 local terms energy: -166.024657 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -558.662130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.662130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.762819 (E_RNA) where: Base-Base interactions energy: -402.832 where: short stacking energy: -154.824 Base-Backbone interact. energy: -0.368 local terms energy: -157.563305 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 2.101 (S_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: 310 Temperature: 1.200000 Total energy: -545.257998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.257998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.177040 (E_RNA) where: Base-Base interactions energy: -401.741 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.136 local terms energy: -148.299637 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 4.919 (S_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: 310 Temperature: 1.250000 Total energy: -492.760124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.760124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.442107 (E_RNA) where: Base-Base interactions energy: -361.324 where: short stacking energy: -141.175 Base-Backbone interact. energy: 0.673 local terms energy: -133.791408 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -515.850332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.850332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.042576 (E_RNA) where: Base-Base interactions energy: -377.313 where: short stacking energy: -143.833 Base-Backbone interact. energy: 2.106 local terms energy: -141.835283 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -446.723031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.723031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.031559 (E_RNA) where: Base-Base interactions energy: -338.935 where: short stacking energy: -129.234 Base-Backbone interact. energy: -0.422 local terms energy: -117.674492 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 10.309 (S_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: 311 Temperature: 0.900000 Total energy: -645.517227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.517227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.658680 (E_RNA) where: Base-Base interactions energy: -464.353 where: short stacking energy: -175.084 Base-Backbone interact. energy: 1.459 local terms energy: -183.764605 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -635.962033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.962033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.195553 (E_RNA) where: Base-Base interactions energy: -445.562 where: short stacking energy: -162.997 Base-Backbone interact. energy: -2.712 local terms energy: -188.921844 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -605.229675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.229675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.948339 (E_RNA) where: Base-Base interactions energy: -430.972 where: short stacking energy: -160.143 Base-Backbone interact. energy: -1.155 local terms energy: -173.821472 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -623.656017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.656017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.951326 (E_RNA) where: Base-Base interactions energy: -456.706 where: short stacking energy: -165.421 Base-Backbone interact. energy: -1.240 local terms energy: -166.005472 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -561.002299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.002299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.169000 (E_RNA) where: Base-Base interactions energy: -400.055 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.688 local terms energy: -162.426367 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -544.927377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.927377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.200368 (E_RNA) where: Base-Base interactions energy: -391.224 where: short stacking energy: -143.648 Base-Backbone interact. energy: -0.366 local terms energy: -155.610733 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 2.273 (S_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: 311 Temperature: 1.200000 Total energy: -517.292391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.292391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.082815 (E_RNA) where: Base-Base interactions energy: -376.504 where: short stacking energy: -143.139 Base-Backbone interact. energy: -0.446 local terms energy: -148.132928 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 7.790 (S_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: -525.067561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.067561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.997085 (E_RNA) where: Base-Base interactions energy: -366.866 where: short stacking energy: -141.546 Base-Backbone interact. energy: -1.225 local terms energy: -161.905800 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -517.763152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.763152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.701849 (E_RNA) where: Base-Base interactions energy: -371.311 where: short stacking energy: -140.333 Base-Backbone interact. energy: -0.419 local terms energy: -146.971701 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -420.454061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.454061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.079401 (E_RNA) where: Base-Base interactions energy: -304.124 where: short stacking energy: -113.316 Base-Backbone interact. energy: 1.307 local terms energy: -131.263123 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 13.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -644.734024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.734024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.785128 (E_RNA) where: Base-Base interactions energy: -459.845 where: short stacking energy: -170.712 Base-Backbone interact. energy: 0.537 local terms energy: -186.477005 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 1.051 (S_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: 312 Temperature: 0.950000 Total energy: -654.007355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.007355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.071014 (E_RNA) where: Base-Base interactions energy: -466.718 where: short stacking energy: -171.915 Base-Backbone interact. energy: -0.364 local terms energy: -187.988370 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 1.064 (S_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: 312 Temperature: 1.000000 Total energy: -632.173404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.173404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.853235 (E_RNA) where: Base-Base interactions energy: -452.947 where: short stacking energy: -174.270 Base-Backbone interact. energy: 3.311 local terms energy: -183.217466 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -611.201479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.201479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.960857 (E_RNA) where: Base-Base interactions energy: -438.039 where: short stacking energy: -164.773 Base-Backbone interact. energy: -2.504 local terms energy: -171.418094 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -562.475216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.475216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.615770 (E_RNA) where: Base-Base interactions energy: -388.345 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.093 local terms energy: -176.178401 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -539.403614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.403614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.465388 (E_RNA) where: Base-Base interactions energy: -387.652 where: short stacking energy: -152.153 Base-Backbone interact. energy: -0.616 local terms energy: -155.197006 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -524.380056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.380056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.061298 (E_RNA) where: Base-Base interactions energy: -370.361 where: short stacking energy: -142.341 Base-Backbone interact. energy: -1.800 local terms energy: -152.900944 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 0.681 (S_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: 312 Temperature: 1.250000 Total energy: -538.702306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.702306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.311648 (E_RNA) where: Base-Base interactions energy: -392.872 where: short stacking energy: -154.327 Base-Backbone interact. energy: 2.684 local terms energy: -155.123613 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -518.738822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.738822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.379018 (E_RNA) where: Base-Base interactions energy: -360.160 where: short stacking energy: -132.466 Base-Backbone interact. energy: -1.176 local terms energy: -159.042990 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -23.325 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. 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: -452.215542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.215542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.203762 (E_RNA) where: Base-Base interactions energy: -326.955 where: short stacking energy: -127.939 Base-Backbone interact. energy: -1.122 local terms energy: -135.126485 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -27.758 Dist. restrs. and SS energy: 10.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -650.882345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.882345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.236131 (E_RNA) where: Base-Base interactions energy: -469.696 where: short stacking energy: -169.711 Base-Backbone interact. energy: -2.108 local terms energy: -179.431985 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -648.830563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.830563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.954840 (E_RNA) where: Base-Base interactions energy: -469.838 where: short stacking energy: -185.636 Base-Backbone interact. energy: -0.579 local terms energy: -178.537139 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -619.031950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.031950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.944002 (E_RNA) where: Base-Base interactions energy: -460.304 where: short stacking energy: -168.762 Base-Backbone interact. energy: -0.643 local terms energy: -158.997258 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -607.826252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.826252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.255664 (E_RNA) where: Base-Base interactions energy: -421.237 where: short stacking energy: -171.786 Base-Backbone interact. energy: -1.625 local terms energy: -188.394405 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -554.887424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.887424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.075920 (E_RNA) where: Base-Base interactions energy: -390.417 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.690 local terms energy: -165.969221 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -32.244 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -560.106600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.106600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.091662 (E_RNA) where: Base-Base interactions energy: -402.369 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.691 local terms energy: -159.031392 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -528.192526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.192526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.450400 (E_RNA) where: Base-Base interactions energy: -368.601 where: short stacking energy: -135.230 Base-Backbone interact. energy: 0.462 local terms energy: -163.311234 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 3.258 (S_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: 313 Temperature: 1.250000 Total energy: -524.098411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.098411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.013895 (E_RNA) where: Base-Base interactions energy: -386.618 where: short stacking energy: -149.822 Base-Backbone interact. energy: 3.120 local terms energy: -141.515437 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -506.202270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.202270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.412688 (E_RNA) where: Base-Base interactions energy: -358.340 where: short stacking energy: -134.941 Base-Backbone interact. energy: -0.488 local terms energy: -149.584481 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. 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: -445.148213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.148213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.366080 (E_RNA) where: Base-Base interactions energy: -319.152 where: short stacking energy: -123.619 Base-Backbone interact. energy: -0.317 local terms energy: -140.896893 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 15.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -653.538038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.538038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.154513 (E_RNA) where: Base-Base interactions energy: -470.677 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.456 local terms energy: -183.022390 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -635.959325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.959325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.571171 (E_RNA) where: Base-Base interactions energy: -460.122 where: short stacking energy: -176.474 Base-Backbone interact. energy: 0.877 local terms energy: -177.326829 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -630.899661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.899661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.727667 (E_RNA) where: Base-Base interactions energy: -466.057 where: short stacking energy: -171.754 Base-Backbone interact. energy: -0.069 local terms energy: -165.602283 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -618.583060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.583060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.749613 (E_RNA) where: Base-Base interactions energy: -437.873 where: short stacking energy: -174.251 Base-Backbone interact. energy: -0.042 local terms energy: -182.834797 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 2.167 (S_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: 314 Temperature: 1.100000 Total energy: -560.236865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.236865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.254921 (E_RNA) where: Base-Base interactions energy: -402.141 where: short stacking energy: -140.143 Base-Backbone interact. energy: -1.958 local terms energy: -157.156155 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -542.733137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.733137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.204342 (E_RNA) where: Base-Base interactions energy: -383.589 where: short stacking energy: -148.423 Base-Backbone interact. energy: -1.374 local terms energy: -158.241873 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 0.471 (S_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: 314 Temperature: 1.200000 Total energy: -558.173227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.173227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.316568 (E_RNA) where: Base-Base interactions energy: -401.305 where: short stacking energy: -171.730 Base-Backbone interact. energy: -1.147 local terms energy: -156.865295 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 1.143 (S_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: -505.496774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.496774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.392950 (E_RNA) where: Base-Base interactions energy: -364.794 where: short stacking energy: -140.262 Base-Backbone interact. energy: -0.148 local terms energy: -144.450794 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -518.873262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.873262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.722485 (E_RNA) where: Base-Base interactions energy: -381.908 where: short stacking energy: -147.078 Base-Backbone interact. energy: -0.514 local terms energy: -137.300350 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. 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: -455.896664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.896664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.036888 (E_RNA) where: Base-Base interactions energy: -330.545 where: short stacking energy: -120.304 Base-Backbone interact. energy: -1.011 local terms energy: -131.480824 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -651.170932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.170932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.798020 (E_RNA) where: Base-Base interactions energy: -476.835 where: short stacking energy: -175.723 Base-Backbone interact. energy: -1.795 local terms energy: -173.168582 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 0.627 (S_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: 315 Temperature: 0.950000 Total energy: -638.196077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.196077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.573725 (E_RNA) where: Base-Base interactions energy: -454.161 where: short stacking energy: -175.136 Base-Backbone interact. energy: 0.864 local terms energy: -186.276899 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -621.007435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.007435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.341071 (E_RNA) where: Base-Base interactions energy: -442.264 where: short stacking energy: -164.539 Base-Backbone interact. energy: -1.619 local terms energy: -177.458871 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -585.688304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.688304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.807328 (E_RNA) where: Base-Base interactions energy: -423.556 where: short stacking energy: -150.102 Base-Backbone interact. energy: -1.065 local terms energy: -163.186150 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: 2.119 (S_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: 315 Temperature: 1.100000 Total energy: -576.209795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.209795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.475594 (E_RNA) where: Base-Base interactions energy: -421.060 where: short stacking energy: -158.241 Base-Backbone interact. energy: 0.620 local terms energy: -156.035372 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 0.266 (S_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: 315 Temperature: 1.150000 Total energy: -535.534222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.534222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.149566 (E_RNA) where: Base-Base interactions energy: -378.569 where: short stacking energy: -145.144 Base-Backbone interact. energy: 0.422 local terms energy: -158.002016 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -528.964748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.964748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.131666 (E_RNA) where: Base-Base interactions energy: -377.299 where: short stacking energy: -147.959 Base-Backbone interact. energy: -0.749 local terms energy: -154.083568 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -531.125506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.125506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.095911 (E_RNA) where: Base-Base interactions energy: -382.569 where: short stacking energy: -147.094 Base-Backbone interact. energy: -0.715 local terms energy: -152.811765 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 4.970 (S_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: -494.642670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.642670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.770806 (E_RNA) where: Base-Base interactions energy: -343.499 where: short stacking energy: -122.504 Base-Backbone interact. energy: -0.190 local terms energy: -156.081325 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. 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: -444.203049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.203049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.182467 (E_RNA) where: Base-Base interactions energy: -321.192 where: short stacking energy: -124.144 Base-Backbone interact. energy: -1.537 local terms energy: -130.453871 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -27.884 Dist. restrs. and SS energy: 8.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -649.914258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.914258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.204564 (E_RNA) where: Base-Base interactions energy: -464.188 where: short stacking energy: -176.642 Base-Backbone interact. energy: -0.822 local terms energy: -185.194001 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.290 (S_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: 316 Temperature: 0.950000 Total energy: -637.419644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.419644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.548897 (E_RNA) where: Base-Base interactions energy: -468.288 where: short stacking energy: -177.596 Base-Backbone interact. energy: -2.378 local terms energy: -167.883268 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -613.071687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.071687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.381977 (E_RNA) where: Base-Base interactions energy: -449.838 where: short stacking energy: -185.446 Base-Backbone interact. energy: -0.866 local terms energy: -166.678237 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -623.309850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.309850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.199157 (E_RNA) where: Base-Base interactions energy: -458.823 where: short stacking energy: -175.551 Base-Backbone interact. energy: 2.357 local terms energy: -169.732939 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 2.889 (S_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: -584.410728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.410728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.662979 (E_RNA) where: Base-Base interactions energy: -412.202 where: short stacking energy: -156.705 Base-Backbone interact. energy: -1.794 local terms energy: -171.667102 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -569.191842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.191842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.197427 (E_RNA) where: Base-Base interactions energy: -400.602 where: short stacking energy: -162.380 Base-Backbone interact. energy: 2.489 local terms energy: -173.084945 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -542.079971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.079971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.919869 (E_RNA) where: Base-Base interactions energy: -382.691 where: short stacking energy: -149.957 Base-Backbone interact. energy: -1.052 local terms energy: -160.177665 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: 1.840 (S_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: 316 Temperature: 1.250000 Total energy: -518.993192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.993192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.784101 (E_RNA) where: Base-Base interactions energy: -375.262 where: short stacking energy: -136.526 Base-Backbone interact. energy: -1.039 local terms energy: -144.482930 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. 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: -466.789717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.789717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.650029 (E_RNA) where: Base-Base interactions energy: -337.446 where: short stacking energy: -130.617 Base-Backbone interact. energy: 4.565 local terms energy: -141.769410 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 7.860 (S_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: -501.134699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.134699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.322071 (E_RNA) where: Base-Base interactions energy: -365.031 where: short stacking energy: -137.827 Base-Backbone interact. energy: -0.179 local terms energy: -140.111549 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -653.691563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.691563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.258032 (E_RNA) where: Base-Base interactions energy: -474.164 where: short stacking energy: -173.999 Base-Backbone interact. energy: -0.393 local terms energy: -179.700830 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. 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: -623.650415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.650415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.686990 (E_RNA) where: Base-Base interactions energy: -446.639 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.021 local terms energy: -179.026964 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 2.037 (S_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: -637.937784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.937784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.712427 (E_RNA) where: Base-Base interactions energy: -462.456 where: short stacking energy: -174.481 Base-Backbone interact. energy: -2.186 local terms energy: -174.070443 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -592.172948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.172948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.232807 (E_RNA) where: Base-Base interactions energy: -426.734 where: short stacking energy: -157.429 Base-Backbone interact. energy: -0.511 local terms energy: -165.988403 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 1.060 (S_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: 317 Temperature: 1.100000 Total energy: -578.505929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.505929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.788583 (E_RNA) where: Base-Base interactions energy: -408.443 where: short stacking energy: -131.243 Base-Backbone interact. energy: -1.520 local terms energy: -168.825562 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -562.761508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.761508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.089911 (E_RNA) where: Base-Base interactions energy: -406.504 where: short stacking energy: -171.896 Base-Backbone interact. energy: -0.937 local terms energy: -158.648708 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 3.328 (S_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: 317 Temperature: 1.200000 Total energy: -531.202363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.202363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.983948 (E_RNA) where: Base-Base interactions energy: -372.637 where: short stacking energy: -144.763 Base-Backbone interact. energy: 3.265 local terms energy: -162.612779 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -30.556 Dist. restrs. and SS energy: 0.782 (S_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: 317 Temperature: 1.250000 Total energy: -514.151798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.151798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.477774 (E_RNA) where: Base-Base interactions energy: -366.951 where: short stacking energy: -139.997 Base-Backbone interact. energy: -0.555 local terms energy: -147.971796 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. 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: -452.735253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.735253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.656137 (E_RNA) where: Base-Base interactions energy: -337.087 where: short stacking energy: -133.712 Base-Backbone interact. energy: -0.602 local terms energy: -130.966788 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: 15.921 (S_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: -507.718716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.718716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.489921 (E_RNA) where: Base-Base interactions energy: -362.304 where: short stacking energy: -133.636 Base-Backbone interact. energy: -2.195 local terms energy: -145.990973 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -643.363477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.363477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.581050 (E_RNA) where: Base-Base interactions energy: -473.983 where: short stacking energy: -183.655 Base-Backbone interact. energy: 1.439 local terms energy: -171.037237 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -636.846486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.846486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.243221 (E_RNA) where: Base-Base interactions energy: -462.894 where: short stacking energy: -175.888 Base-Backbone interact. energy: -0.406 local terms energy: -173.943341 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: 0.397 (S_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: 318 Temperature: 1.000000 Total energy: -606.724635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.724635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.812094 (E_RNA) where: Base-Base interactions energy: -433.642 where: short stacking energy: -172.888 Base-Backbone interact. energy: 2.198 local terms energy: -176.367990 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 1.087 (S_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: -608.168750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.168750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.910044 (E_RNA) where: Base-Base interactions energy: -440.308 where: short stacking energy: -155.595 Base-Backbone interact. energy: 1.473 local terms energy: -170.074274 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 0.741 (S_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: 318 Temperature: 1.100000 Total energy: -578.724895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.724895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.673662 (E_RNA) where: Base-Base interactions energy: -420.189 where: short stacking energy: -153.414 Base-Backbone interact. energy: 2.512 local terms energy: -163.996811 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -554.340509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.340509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.082088 (E_RNA) where: Base-Base interactions energy: -389.228 where: short stacking energy: -144.269 Base-Backbone interact. energy: -0.814 local terms energy: -166.040107 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 1.742 (S_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: 318 Temperature: 1.200000 Total energy: -535.020983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.020983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.349823 (E_RNA) where: Base-Base interactions energy: -397.368 where: short stacking energy: -154.508 Base-Backbone interact. energy: 2.273 local terms energy: -140.254798 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 0.329 (S_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: 318 Temperature: 1.250000 Total energy: -518.027272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.027272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.375566 (E_RNA) where: Base-Base interactions energy: -362.208 where: short stacking energy: -145.100 Base-Backbone interact. energy: -0.162 local terms energy: -158.006316 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 2.348 (S_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: -504.904151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.904151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.805401 (E_RNA) where: Base-Base interactions energy: -353.932 where: short stacking energy: -131.955 Base-Backbone interact. energy: -1.587 local terms energy: -150.287223 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. 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: -431.842441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.842441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.524884 (E_RNA) where: Base-Base interactions energy: -331.818 where: short stacking energy: -128.629 Base-Backbone interact. energy: 1.776 local terms energy: -111.482940 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 9.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -648.609092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.609092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.704322 (E_RNA) where: Base-Base interactions energy: -466.348 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.311 local terms energy: -182.045365 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -629.302601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.302601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.249716 (E_RNA) where: Base-Base interactions energy: -461.495 where: short stacking energy: -176.356 Base-Backbone interact. energy: -0.174 local terms energy: -168.581227 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -620.694281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.694281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.113590 (E_RNA) where: Base-Base interactions energy: -435.548 where: short stacking energy: -162.420 Base-Backbone interact. energy: -0.816 local terms energy: -186.750140 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 2.419 (S_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: 319 Temperature: 1.050000 Total energy: -598.455801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.455801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.831783 (E_RNA) where: Base-Base interactions energy: -433.878 where: short stacking energy: -171.987 Base-Backbone interact. energy: 4.306 local terms energy: -169.260724 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. 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: -573.276122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.276122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.737072 (E_RNA) where: Base-Base interactions energy: -415.004 where: short stacking energy: -146.696 Base-Backbone interact. energy: -0.685 local terms energy: -159.047507 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -30.345 Dist. restrs. and SS energy: 1.461 (S_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: 319 Temperature: 1.150000 Total energy: -542.311295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.311295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.642695 (E_RNA) where: Base-Base interactions energy: -380.147 where: short stacking energy: -149.193 Base-Backbone interact. energy: -1.636 local terms energy: -167.859864 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 7.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -531.994340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.994340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.799555 (E_RNA) where: Base-Base interactions energy: -377.762 where: short stacking energy: -152.908 Base-Backbone interact. energy: 1.705 local terms energy: -156.742389 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 0.805 (S_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: -518.456374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.456374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.197000 (E_RNA) where: Base-Base interactions energy: -369.711 where: short stacking energy: -142.463 Base-Backbone interact. energy: 0.373 local terms energy: -151.858343 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 2.741 (S_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: 319 Temperature: 1.300000 Total energy: -508.725058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.725058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.799729 (E_RNA) where: Base-Base interactions energy: -361.861 where: short stacking energy: -138.360 Base-Backbone interact. energy: -1.174 local terms energy: -150.765526 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. 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: -450.706513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.706513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.807272 (E_RNA) where: Base-Base interactions energy: -311.302 where: short stacking energy: -109.688 Base-Backbone interact. energy: 1.676 local terms energy: -149.180612 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 8.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -663.805564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.805564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.594190 (E_RNA) where: Base-Base interactions energy: -481.848 where: short stacking energy: -186.888 Base-Backbone interact. energy: -1.569 local terms energy: -181.177498 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -637.018544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.018544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.333618 (E_RNA) where: Base-Base interactions energy: -469.741 where: short stacking energy: -172.990 Base-Backbone interact. energy: -0.623 local terms energy: -166.969929 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -44.431 Dist. restrs. and SS energy: 0.315 (S_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: 320 Temperature: 1.000000 Total energy: -600.058339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.058339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.189998 (E_RNA) where: Base-Base interactions energy: -418.791 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.281 local terms energy: -181.117626 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -625.295089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.295089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.690381 (E_RNA) where: Base-Base interactions energy: -451.260 where: short stacking energy: -166.269 Base-Backbone interact. energy: -2.117 local terms energy: -172.313577 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. 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: -566.809869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.809869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.855398 (E_RNA) where: Base-Base interactions energy: -395.748 where: short stacking energy: -152.849 Base-Backbone interact. energy: -0.238 local terms energy: -172.869749 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 2.046 (S_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: 320 Temperature: 1.150000 Total energy: -554.490093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.490093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.439850 (E_RNA) where: Base-Base interactions energy: -401.877 where: short stacking energy: -156.720 Base-Backbone interact. energy: -0.423 local terms energy: -158.139962 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -528.831183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.831183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.484089 (E_RNA) where: Base-Base interactions energy: -373.893 where: short stacking energy: -146.303 Base-Backbone interact. energy: 0.197 local terms energy: -156.788388 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -533.297879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.297879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.881184 (E_RNA) where: Base-Base interactions energy: -383.567 where: short stacking energy: -153.042 Base-Backbone interact. energy: -0.481 local terms energy: -149.833815 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -497.598574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.598574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.490831 (E_RNA) where: Base-Base interactions energy: -347.375 where: short stacking energy: -140.628 Base-Backbone interact. energy: 3.257 local terms energy: -158.372737 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -434.799596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.799596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.696903 (E_RNA) where: Base-Base interactions energy: -311.886 where: short stacking energy: -112.357 Base-Backbone interact. energy: -0.994 local terms energy: -131.817517 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 9.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -660.195753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.195753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.355612 (E_RNA) where: Base-Base interactions energy: -471.986 where: short stacking energy: -172.697 Base-Backbone interact. energy: -2.327 local terms energy: -186.042810 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -619.442345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.442345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.931410 (E_RNA) where: Base-Base interactions energy: -445.625 where: short stacking energy: -176.518 Base-Backbone interact. energy: -1.176 local terms energy: -173.130369 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.489 (S_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: 321 Temperature: 1.000000 Total energy: -614.201046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.201046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.483785 (E_RNA) where: Base-Base interactions energy: -454.300 where: short stacking energy: -174.058 Base-Backbone interact. energy: -0.843 local terms energy: -159.340185 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -612.393386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.393386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.605216 (E_RNA) where: Base-Base interactions energy: -448.061 where: short stacking energy: -164.881 Base-Backbone interact. energy: -0.481 local terms energy: -166.063177 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -554.824106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.824106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.690342 (E_RNA) where: Base-Base interactions energy: -383.560 where: short stacking energy: -142.276 Base-Backbone interact. energy: -2.765 local terms energy: -171.364627 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -559.977301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.977301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.966025 (E_RNA) where: Base-Base interactions energy: -396.154 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.287 local terms energy: -164.525367 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -557.427143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.427143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.067962 (E_RNA) where: Base-Base interactions energy: -410.985 where: short stacking energy: -146.290 Base-Backbone interact. energy: 1.115 local terms energy: -153.198098 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -516.729356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.729356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.166671 (E_RNA) where: Base-Base interactions energy: -376.455 where: short stacking energy: -147.910 Base-Backbone interact. energy: 0.378 local terms energy: -142.089817 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -527.655503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.655503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.769006 (E_RNA) where: Base-Base interactions energy: -374.539 where: short stacking energy: -151.809 Base-Backbone interact. energy: 0.487 local terms energy: -155.717617 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -431.049301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.049301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.695678 (E_RNA) where: Base-Base interactions energy: -312.865 where: short stacking energy: -124.320 Base-Backbone interact. energy: -1.681 local terms energy: -133.150068 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 16.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -660.306237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.306237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.985322 (E_RNA) where: Base-Base interactions energy: -476.041 where: short stacking energy: -183.281 Base-Backbone interact. energy: -2.563 local terms energy: -183.380965 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -618.414257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.414257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.153935 (E_RNA) where: Base-Base interactions energy: -440.282 where: short stacking energy: -174.249 Base-Backbone interact. energy: -2.173 local terms energy: -176.698901 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -626.143926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.143926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.788696 (E_RNA) where: Base-Base interactions energy: -451.543 where: short stacking energy: -172.758 Base-Backbone interact. energy: -1.393 local terms energy: -173.851992 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -607.663282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.663282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.053513 (E_RNA) where: Base-Base interactions energy: -436.051 where: short stacking energy: -156.689 Base-Backbone interact. energy: -1.061 local terms energy: -170.941515 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -575.723547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.723547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.009356 (E_RNA) where: Base-Base interactions energy: -405.737 where: short stacking energy: -168.481 Base-Backbone interact. energy: -1.523 local terms energy: -171.749601 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -543.894351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.894351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.528268 (E_RNA) where: Base-Base interactions energy: -392.081 where: short stacking energy: -151.702 Base-Backbone interact. energy: -0.284 local terms energy: -156.162641 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. 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: -531.362659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.362659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.726191 (E_RNA) where: Base-Base interactions energy: -378.309 where: short stacking energy: -150.428 Base-Backbone interact. energy: -0.276 local terms energy: -157.141697 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -529.212947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.212947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.149725 (E_RNA) where: Base-Base interactions energy: -388.298 where: short stacking energy: -146.820 Base-Backbone interact. energy: 0.473 local terms energy: -142.325236 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -513.014916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.014916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.702536 (E_RNA) where: Base-Base interactions energy: -357.679 where: short stacking energy: -144.438 Base-Backbone interact. energy: -1.710 local terms energy: -166.313134 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 12.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -454.201265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.201265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.137796 (E_RNA) where: Base-Base interactions energy: -320.029 where: short stacking energy: -125.497 Base-Backbone interact. energy: -0.499 local terms energy: -138.610569 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -27.875 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -652.673492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.673492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.489417 (E_RNA) where: Base-Base interactions energy: -467.290 where: short stacking energy: -177.893 Base-Backbone interact. energy: -0.492 local terms energy: -185.707068 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -624.052998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.052998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.820539 (E_RNA) where: Base-Base interactions energy: -446.474 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.879 local terms energy: -177.466983 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 0.768 (S_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: 323 Temperature: 1.000000 Total energy: -604.422437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.422437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.822269 (E_RNA) where: Base-Base interactions energy: -427.192 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.121 local terms energy: -177.509061 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 0.400 (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: 323 Temperature: 1.050000 Total energy: -614.101225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.101225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.584831 (E_RNA) where: Base-Base interactions energy: -438.196 where: short stacking energy: -162.622 Base-Backbone interact. energy: -0.833 local terms energy: -175.555742 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -603.997178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.997178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.539751 (E_RNA) where: Base-Base interactions energy: -429.572 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.601 local terms energy: -174.367177 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -553.120605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.120605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.549982 (E_RNA) where: Base-Base interactions energy: -395.847 where: short stacking energy: -162.336 Base-Backbone interact. energy: 0.741 local terms energy: -159.444368 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -524.696121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.696121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.611384 (E_RNA) where: Base-Base interactions energy: -382.424 where: short stacking energy: -153.138 Base-Backbone interact. energy: -0.276 local terms energy: -143.911735 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -509.239440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.239440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.575900 (E_RNA) where: Base-Base interactions energy: -362.717 where: short stacking energy: -132.121 Base-Backbone interact. energy: -1.084 local terms energy: -152.774803 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -522.937103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.937103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.573107 (E_RNA) where: Base-Base interactions energy: -367.438 where: short stacking energy: -131.966 Base-Backbone interact. energy: -0.904 local terms energy: -155.230995 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -431.259268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.259268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.032427 (E_RNA) where: Base-Base interactions energy: -308.679 where: short stacking energy: -105.448 Base-Backbone interact. energy: 2.101 local terms energy: -133.454094 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -27.876 Dist. restrs. and SS energy: 8.773 (S_DIST_RNA) chem. 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: -658.433554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.433554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.063589 (E_RNA) where: Base-Base interactions energy: -471.780 where: short stacking energy: -194.081 Base-Backbone interact. energy: 0.420 local terms energy: -187.703970 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -632.778861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.778861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.465178 (E_RNA) where: Base-Base interactions energy: -460.810 where: short stacking energy: -172.098 Base-Backbone interact. energy: -1.525 local terms energy: -171.130177 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -621.444824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.444824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.194458 (E_RNA) where: Base-Base interactions energy: -450.078 where: short stacking energy: -161.885 Base-Backbone interact. energy: -1.094 local terms energy: -171.022462 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: 0.750 (S_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: 324 Temperature: 1.050000 Total energy: -595.468744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.468744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.936024 (E_RNA) where: Base-Base interactions energy: -425.493 where: short stacking energy: -157.194 Base-Backbone interact. energy: -1.329 local terms energy: -169.113680 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -572.341285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.341285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.049486 (E_RNA) where: Base-Base interactions energy: -401.930 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.644 local terms energy: -171.476006 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 1.708 (S_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: 324 Temperature: 1.150000 Total energy: -587.139817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.139817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.898058 (E_RNA) where: Base-Base interactions energy: -431.204 where: short stacking energy: -159.882 Base-Backbone interact. energy: 5.772 local terms energy: -162.466299 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -549.611772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.611772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.450613 (E_RNA) where: Base-Base interactions energy: -410.235 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.719 local terms energy: -139.497382 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -510.897526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.897526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.809197 (E_RNA) where: Base-Base interactions energy: -364.674 where: short stacking energy: -129.203 Base-Backbone interact. energy: 0.989 local terms energy: -149.123417 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -528.275428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.275428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.017658 (E_RNA) where: Base-Base interactions energy: -381.432 where: short stacking energy: -139.736 Base-Backbone interact. energy: 0.109 local terms energy: -152.694408 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -430.375787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.375787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.568449 (E_RNA) where: Base-Base interactions energy: -303.654 where: short stacking energy: -114.337 Base-Backbone interact. energy: -1.340 local terms energy: -138.574984 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: 13.193 (S_DIST_RNA) chem. 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: -660.772642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.772642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.011118 (E_RNA) where: Base-Base interactions energy: -469.829 where: short stacking energy: -178.208 Base-Backbone interact. energy: -1.372 local terms energy: -189.809900 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -637.670126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.670126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.012000 (E_RNA) where: Base-Base interactions energy: -461.365 where: short stacking energy: -174.248 Base-Backbone interact. energy: 0.486 local terms energy: -177.132563 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.342 (S_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: 325 Temperature: 1.000000 Total energy: -618.540484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.540484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.490287 (E_RNA) where: Base-Base interactions energy: -449.351 where: short stacking energy: -164.829 Base-Backbone interact. energy: 1.312 local terms energy: -171.451387 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.950 (S_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: 325 Temperature: 1.050000 Total energy: -581.751111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.751111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.467120 (E_RNA) where: Base-Base interactions energy: -410.792 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.321 local terms energy: -171.353915 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -564.430252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.430252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.026829 (E_RNA) where: Base-Base interactions energy: -406.667 where: short stacking energy: -163.085 Base-Backbone interact. energy: 1.722 local terms energy: -160.081428 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.597 (S_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: 325 Temperature: 1.150000 Total energy: -573.630213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.630213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.159733 (E_RNA) where: Base-Base interactions energy: -420.538 where: short stacking energy: -156.146 Base-Backbone interact. energy: -1.674 local terms energy: -153.947177 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -570.264972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.264972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.449940 (E_RNA) where: Base-Base interactions energy: -408.030 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.902 local terms energy: -161.518159 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -532.747337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.747337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.894677 (E_RNA) where: Base-Base interactions energy: -394.717 where: short stacking energy: -162.519 Base-Backbone interact. energy: 0.234 local terms energy: -140.412159 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -498.589143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.589143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.113424 (E_RNA) where: Base-Base interactions energy: -354.532 where: short stacking energy: -126.606 Base-Backbone interact. energy: -0.581 local terms energy: -144.000250 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -428.173796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.173796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.067980 (E_RNA) where: Base-Base interactions energy: -313.179 where: short stacking energy: -107.045 Base-Backbone interact. energy: -1.026 local terms energy: -122.862492 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 8.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -659.741365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.741365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.266295 (E_RNA) where: Base-Base interactions energy: -476.543 where: short stacking energy: -185.710 Base-Backbone interact. energy: -0.834 local terms energy: -182.889409 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -645.733532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.733532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.315109 (E_RNA) where: Base-Base interactions energy: -455.789 where: short stacking energy: -166.922 Base-Backbone interact. energy: 0.012 local terms energy: -190.538323 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -632.330117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.330117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.379211 (E_RNA) where: Base-Base interactions energy: -458.376 where: short stacking energy: -174.283 Base-Backbone interact. energy: 0.487 local terms energy: -175.490372 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: 1.049 (S_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: 326 Temperature: 1.050000 Total energy: -601.040345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.040345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.601487 (E_RNA) where: Base-Base interactions energy: -425.715 where: short stacking energy: -166.045 Base-Backbone interact. energy: 1.973 local terms energy: -177.860299 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -576.862636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.862636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.771561 (E_RNA) where: Base-Base interactions energy: -423.237 where: short stacking energy: -137.233 Base-Backbone interact. energy: -0.692 local terms energy: -153.842681 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -31.489 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -572.634328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.634328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.210154 (E_RNA) where: Base-Base interactions energy: -405.719 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.787 local terms energy: -169.704924 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -555.833643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.833643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.147505 (E_RNA) where: Base-Base interactions energy: -390.457 where: short stacking energy: -147.577 Base-Backbone interact. energy: -2.518 local terms energy: -163.172772 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -549.232186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.232186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.814629 (E_RNA) where: Base-Base interactions energy: -404.281 where: short stacking energy: -151.341 Base-Backbone interact. energy: 4.600 local terms energy: -154.133182 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -474.056103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.056103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.756100 (E_RNA) where: Base-Base interactions energy: -342.573 where: short stacking energy: -131.174 Base-Backbone interact. energy: -0.801 local terms energy: -138.382174 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 7.700 (S_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: 326 Temperature: 1.350000 Total energy: -484.630911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.630911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.037188 (E_RNA) where: Base-Base interactions energy: -351.046 where: short stacking energy: -131.728 Base-Backbone interact. energy: 0.430 local terms energy: -137.420790 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -30.204 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -659.567745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.567745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.263283 (E_RNA) where: Base-Base interactions energy: -469.151 where: short stacking energy: -187.669 Base-Backbone interact. energy: -1.293 local terms energy: -189.818572 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -636.470471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.470471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.008187 (E_RNA) where: Base-Base interactions energy: -464.378 where: short stacking energy: -174.976 Base-Backbone interact. energy: -1.807 local terms energy: -170.823095 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -618.596620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.596620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.463907 (E_RNA) where: Base-Base interactions energy: -442.093 where: short stacking energy: -166.364 Base-Backbone interact. energy: -1.010 local terms energy: -176.360621 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 0.867 (S_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: 327 Temperature: 1.050000 Total energy: -596.524293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.524293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.798173 (E_RNA) where: Base-Base interactions energy: -437.695 where: short stacking energy: -173.183 Base-Backbone interact. energy: 0.934 local terms energy: -160.037870 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -589.585372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.585372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.266189 (E_RNA) where: Base-Base interactions energy: -418.538 where: short stacking energy: -151.987 Base-Backbone interact. energy: -0.797 local terms energy: -170.931027 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -551.901496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.901496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.129608 (E_RNA) where: Base-Base interactions energy: -401.733 where: short stacking energy: -151.425 Base-Backbone interact. energy: -1.441 local terms energy: -151.955866 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -543.900365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.900365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.574074 (E_RNA) where: Base-Base interactions energy: -390.768 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.806 local terms energy: -155.000222 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -522.152929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.152929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.675075 (E_RNA) where: Base-Base interactions energy: -366.711 where: short stacking energy: -132.610 Base-Backbone interact. energy: 0.519 local terms energy: -159.482487 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. 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: -480.764315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.764315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.142990 (E_RNA) where: Base-Base interactions energy: -353.135 where: short stacking energy: -137.603 Base-Backbone interact. energy: 0.983 local terms energy: -132.991497 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 4.379 (S_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: 327 Temperature: 1.350000 Total energy: -489.923780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.923780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.601065 (E_RNA) where: Base-Base interactions energy: -337.832 where: short stacking energy: -138.051 Base-Backbone interact. energy: -0.978 local terms energy: -152.791174 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -32.772 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -652.564562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.564562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.816020 (E_RNA) where: Base-Base interactions energy: -460.324 where: short stacking energy: -170.932 Base-Backbone interact. energy: -2.511 local terms energy: -189.981610 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -642.906232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.906232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.316169 (E_RNA) where: Base-Base interactions energy: -472.307 where: short stacking energy: -176.537 Base-Backbone interact. energy: -0.449 local terms energy: -170.559989 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -615.758225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.758225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.798001 (E_RNA) where: Base-Base interactions energy: -443.009 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.999 local terms energy: -172.789631 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 1.040 (S_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: 328 Temperature: 1.050000 Total energy: -584.263058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.263058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.718876 (E_RNA) where: Base-Base interactions energy: -411.944 where: short stacking energy: -147.873 Base-Backbone interact. energy: -1.448 local terms energy: -171.326963 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -574.292056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.292056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.285226 (E_RNA) where: Base-Base interactions energy: -405.504 where: short stacking energy: -167.322 Base-Backbone interact. energy: -2.966 local terms energy: -171.815391 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -568.236262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.236262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.027624 (E_RNA) where: Base-Base interactions energy: -417.743 where: short stacking energy: -154.626 Base-Backbone interact. energy: -0.472 local terms energy: -150.812245 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -566.720586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.720586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.102585 (E_RNA) where: Base-Base interactions energy: -389.636 where: short stacking energy: -150.914 Base-Backbone interact. energy: -1.031 local terms energy: -176.435286 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -515.263860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.263860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.925630 (E_RNA) where: Base-Base interactions energy: -359.940 where: short stacking energy: -140.398 Base-Backbone interact. energy: -2.480 local terms energy: -154.505575 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -503.335126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.335126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.853506 (E_RNA) where: Base-Base interactions energy: -366.269 where: short stacking energy: -140.273 Base-Backbone interact. energy: 0.152 local terms energy: -138.736436 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -29.008 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. 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: -442.255624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.255624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.916817 (E_RNA) where: Base-Base interactions energy: -309.436 where: short stacking energy: -115.692 Base-Backbone interact. energy: 1.419 local terms energy: -139.900600 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -652.331937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.331937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.832879 (E_RNA) where: Base-Base interactions energy: -471.968 where: short stacking energy: -179.044 Base-Backbone interact. energy: -1.624 local terms energy: -179.241002 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -640.999752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.999752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.656595 (E_RNA) where: Base-Base interactions energy: -467.642 where: short stacking energy: -169.264 Base-Backbone interact. energy: -2.457 local terms energy: -171.557116 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -616.969161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.969161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.224399 (E_RNA) where: Base-Base interactions energy: -442.610 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.997 local terms energy: -173.617160 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.255 (S_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: 329 Temperature: 1.050000 Total energy: -578.617051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.617051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.975298 (E_RNA) where: Base-Base interactions energy: -409.064 where: short stacking energy: -164.452 Base-Backbone interact. energy: -1.389 local terms energy: -168.521718 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -570.814458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.814458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.229592 (E_RNA) where: Base-Base interactions energy: -418.501 where: short stacking energy: -161.870 Base-Backbone interact. energy: -1.273 local terms energy: -155.455565 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -596.014383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.014383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.252005 (E_RNA) where: Base-Base interactions energy: -440.578 where: short stacking energy: -167.965 Base-Backbone interact. energy: 0.577 local terms energy: -158.251257 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: 2.238 (S_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: 329 Temperature: 1.200000 Total energy: -559.484270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.484270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.395375 (E_RNA) where: Base-Base interactions energy: -415.906 where: short stacking energy: -153.990 Base-Backbone interact. energy: -1.184 local terms energy: -143.305738 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -533.005948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.005948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.431123 (E_RNA) where: Base-Base interactions energy: -377.892 where: short stacking energy: -153.046 Base-Backbone interact. energy: -0.791 local terms energy: -155.747714 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -501.063636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.063636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.046305 (E_RNA) where: Base-Base interactions energy: -345.299 where: short stacking energy: -127.648 Base-Backbone interact. energy: -1.150 local terms energy: -157.597848 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. 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: -444.572895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.572895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.624834 (E_RNA) where: Base-Base interactions energy: -314.821 where: short stacking energy: -114.618 Base-Backbone interact. energy: -0.556 local terms energy: -134.248091 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 5.052 (S_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: 330 Temperature: 0.900000 Total energy: -668.996990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.996990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.192979 (E_RNA) where: Base-Base interactions energy: -486.492 where: short stacking energy: -178.817 Base-Backbone interact. energy: -0.827 local terms energy: -181.874022 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -624.559864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.559864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.842950 (E_RNA) where: Base-Base interactions energy: -442.841 where: short stacking energy: -175.309 Base-Backbone interact. energy: -1.797 local terms energy: -182.205521 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 2.283 (S_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: 330 Temperature: 1.000000 Total energy: -586.618033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.618033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.723102 (E_RNA) where: Base-Base interactions energy: -410.868 where: short stacking energy: -167.978 Base-Backbone interact. energy: 0.988 local terms energy: -177.842797 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -597.383477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.383477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.304452 (E_RNA) where: Base-Base interactions energy: -426.312 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.953 local terms energy: -171.040026 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -43.674 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. 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: -568.992399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.992399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.970775 (E_RNA) where: Base-Base interactions energy: -408.754 where: short stacking energy: -148.018 Base-Backbone interact. energy: -1.399 local terms energy: -159.817793 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -33.747 Dist. restrs. and SS energy: 0.978 (S_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: 330 Temperature: 1.150000 Total energy: -558.509443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.509443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.099555 (E_RNA) where: Base-Base interactions energy: -392.660 where: short stacking energy: -155.101 Base-Backbone interact. energy: -0.114 local terms energy: -168.325391 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 2.590 (S_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: 330 Temperature: 1.200000 Total energy: -543.069484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.069484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.715860 (E_RNA) where: Base-Base interactions energy: -387.049 where: short stacking energy: -140.045 Base-Backbone interact. energy: 3.491 local terms energy: -160.157399 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -513.373553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.373553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.114656 (E_RNA) where: Base-Base interactions energy: -360.609 where: short stacking energy: -134.657 Base-Backbone interact. energy: -0.673 local terms energy: -152.833578 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -511.465343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.465343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.221059 (E_RNA) where: Base-Base interactions energy: -370.777 where: short stacking energy: -142.515 Base-Backbone interact. energy: -0.613 local terms energy: -141.830762 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -460.678748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.678748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.704872 (E_RNA) where: Base-Base interactions energy: -322.008 where: short stacking energy: -137.649 Base-Backbone interact. energy: -0.979 local terms energy: -148.718753 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: 11.026 (S_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: 331 Temperature: 0.900000 Total energy: -669.593682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.593682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.079485 (E_RNA) where: Base-Base interactions energy: -482.902 where: short stacking energy: -180.667 Base-Backbone interact. energy: -1.992 local terms energy: -185.185593 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -642.323051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.323051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.612675 (E_RNA) where: Base-Base interactions energy: -462.712 where: short stacking energy: -175.559 Base-Backbone interact. energy: -2.327 local terms energy: -177.573711 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 0.290 (S_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: 331 Temperature: 1.000000 Total energy: -591.586784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.586784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.721332 (E_RNA) where: Base-Base interactions energy: -419.377 where: short stacking energy: -177.596 Base-Backbone interact. energy: -1.567 local terms energy: -176.777149 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -590.733737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.733737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.322567 (E_RNA) where: Base-Base interactions energy: -413.020 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.748 local terms energy: -179.554543 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -593.757190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.757190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.510310 (E_RNA) where: Base-Base interactions energy: -427.016 where: short stacking energy: -156.357 Base-Backbone interact. energy: -1.714 local terms energy: -166.780197 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 1.753 (S_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: 331 Temperature: 1.150000 Total energy: -564.949738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.949738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.600404 (E_RNA) where: Base-Base interactions energy: -397.488 where: short stacking energy: -157.053 Base-Backbone interact. energy: -1.071 local terms energy: -167.040738 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 0.651 (S_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: 331 Temperature: 1.200000 Total energy: -522.841004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.841004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.399204 (E_RNA) where: Base-Base interactions energy: -365.158 where: short stacking energy: -146.052 Base-Backbone interact. energy: -0.878 local terms energy: -161.363092 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 4.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -510.943049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.943049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.567638 (E_RNA) where: Base-Base interactions energy: -349.547 where: short stacking energy: -129.258 Base-Backbone interact. energy: -1.241 local terms energy: -161.780314 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -33.524 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -523.039966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.039966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.215690 (E_RNA) where: Base-Base interactions energy: -376.911 where: short stacking energy: -151.006 Base-Backbone interact. energy: -1.928 local terms energy: -149.376794 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -427.893195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.893195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.137323 (E_RNA) where: Base-Base interactions energy: -290.267 where: short stacking energy: -113.953 Base-Backbone interact. energy: -1.539 local terms energy: -144.330816 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -27.220 Dist. restrs. and SS energy: 8.244 (S_DIST_RNA) chem. 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: -652.145439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.145439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.676206 (E_RNA) where: Base-Base interactions energy: -468.885 where: short stacking energy: -182.027 Base-Backbone interact. energy: 4.539 local terms energy: -188.329707 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -640.283207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.283207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.927554 (E_RNA) where: Base-Base interactions energy: -478.025 where: short stacking energy: -174.495 Base-Backbone interact. energy: -0.991 local terms energy: -161.911078 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.644 (S_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: 332 Temperature: 1.000000 Total energy: -604.834217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.834217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.886870 (E_RNA) where: Base-Base interactions energy: -429.587 where: short stacking energy: -172.141 Base-Backbone interact. energy: -3.009 local terms energy: -178.291175 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -586.924626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.924626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.980367 (E_RNA) where: Base-Base interactions energy: -423.750 where: short stacking energy: -168.986 Base-Backbone interact. energy: -1.039 local terms energy: -165.191709 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 3.056 (S_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: 332 Temperature: 1.100000 Total energy: -570.176975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.176975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.190364 (E_RNA) where: Base-Base interactions energy: -409.771 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.552 local terms energy: -160.867224 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -581.464028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.464028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.950327 (E_RNA) where: Base-Base interactions energy: -415.357 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.938 local terms energy: -165.655479 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 0.486 (S_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: 332 Temperature: 1.200000 Total energy: -520.384482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.384482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.615821 (E_RNA) where: Base-Base interactions energy: -357.966 where: short stacking energy: -143.995 Base-Backbone interact. energy: -0.438 local terms energy: -166.211930 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -511.942983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.942983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.390360 (E_RNA) where: Base-Base interactions energy: -369.178 where: short stacking energy: -150.713 Base-Backbone interact. energy: -0.210 local terms energy: -144.002764 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. 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: -462.399926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.399926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.448861 (E_RNA) where: Base-Base interactions energy: -327.492 where: short stacking energy: -115.322 Base-Backbone interact. energy: -0.992 local terms energy: -151.964079 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -28.123 Dist. restrs. and SS energy: 18.049 (S_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: 332 Temperature: 1.350000 Total energy: -479.502278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.502278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.092048 (E_RNA) where: Base-Base interactions energy: -344.100 where: short stacking energy: -132.722 Base-Backbone interact. energy: 4.760 local terms energy: -141.752155 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. 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: -655.792316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.792316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.044167 (E_RNA) where: Base-Base interactions energy: -473.749 where: short stacking energy: -188.707 Base-Backbone interact. energy: 1.834 local terms energy: -187.128488 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -642.035335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.035335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.891305 (E_RNA) where: Base-Base interactions energy: -476.053 where: short stacking energy: -174.383 Base-Backbone interact. energy: -1.321 local terms energy: -165.517333 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 0.856 (S_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: 333 Temperature: 1.000000 Total energy: -614.425080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.425080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.813098 (E_RNA) where: Base-Base interactions energy: -438.317 where: short stacking energy: -175.489 Base-Backbone interact. energy: -1.302 local terms energy: -175.193891 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -611.057716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.057716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.492270 (E_RNA) where: Base-Base interactions energy: -437.582 where: short stacking energy: -168.975 Base-Backbone interact. energy: 0.132 local terms energy: -174.042785 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 0.435 (S_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: 333 Temperature: 1.100000 Total energy: -553.779545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.779545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.478992 (E_RNA) where: Base-Base interactions energy: -395.343 where: short stacking energy: -151.678 Base-Backbone interact. energy: 1.041 local terms energy: -161.176914 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -550.618242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.618242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.251908 (E_RNA) where: Base-Base interactions energy: -396.773 where: short stacking energy: -156.498 Base-Backbone interact. energy: -1.243 local terms energy: -153.235304 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 0.634 (S_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: 333 Temperature: 1.200000 Total energy: -533.885123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.885123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.897774 (E_RNA) where: Base-Base interactions energy: -380.388 where: short stacking energy: -153.167 Base-Backbone interact. energy: 0.447 local terms energy: -156.956641 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -490.413128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.413128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.406248 (E_RNA) where: Base-Base interactions energy: -342.781 where: short stacking energy: -131.244 Base-Backbone interact. energy: -0.195 local terms energy: -153.430766 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. 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: -467.622325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.622325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.183746 (E_RNA) where: Base-Base interactions energy: -355.744 where: short stacking energy: -145.908 Base-Backbone interact. energy: -1.474 local terms energy: -118.965909 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: 8.561 (S_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: 333 Temperature: 1.350000 Total energy: -481.091244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.091244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.190769 (E_RNA) where: Base-Base interactions energy: -359.016 where: short stacking energy: -130.704 Base-Backbone interact. energy: 0.474 local terms energy: -123.649373 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 1.100 (S_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: 334 Temperature: 0.900000 Total energy: -651.329198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.329198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.383472 (E_RNA) where: Base-Base interactions energy: -472.529 where: short stacking energy: -176.643 Base-Backbone interact. energy: -1.672 local terms energy: -177.183278 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -636.138639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.138639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.774750 (E_RNA) where: Base-Base interactions energy: -454.173 where: short stacking energy: -173.256 Base-Backbone interact. energy: -0.845 local terms energy: -181.757304 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 0.636 (S_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: 334 Temperature: 1.000000 Total energy: -615.294873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.294873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.977849 (E_RNA) where: Base-Base interactions energy: -436.790 where: short stacking energy: -170.507 Base-Backbone interact. energy: -1.257 local terms energy: -177.930983 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -597.564498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.564498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.488800 (E_RNA) where: Base-Base interactions energy: -427.898 where: short stacking energy: -165.253 Base-Backbone interact. energy: 1.954 local terms energy: -172.544998 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -563.486388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.486388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.075623 (E_RNA) where: Base-Base interactions energy: -401.271 where: short stacking energy: -159.777 Base-Backbone interact. energy: -0.770 local terms energy: -164.034366 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -564.835657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.835657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.107056 (E_RNA) where: Base-Base interactions energy: -403.870 where: short stacking energy: -150.938 Base-Backbone interact. energy: -1.459 local terms energy: -160.778228 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -529.290368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.290368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.932704 (E_RNA) where: Base-Base interactions energy: -381.762 where: short stacking energy: -143.556 Base-Backbone interact. energy: -1.370 local terms energy: -151.800167 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -518.913333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.913333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.227479 (E_RNA) where: Base-Base interactions energy: -373.081 where: short stacking energy: -141.020 Base-Backbone interact. energy: -0.112 local terms energy: -147.034592 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -523.067826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.067826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.201141 (E_RNA) where: Base-Base interactions energy: -374.960 where: short stacking energy: -138.546 Base-Backbone interact. energy: -1.324 local terms energy: -149.916641 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -434.110224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.110224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.821752 (E_RNA) where: Base-Base interactions energy: -320.748 where: short stacking energy: -130.268 Base-Backbone interact. energy: -0.526 local terms energy: -120.547045 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 7.712 (S_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: 335 Temperature: 0.900000 Total energy: -638.421965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.421965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.922852 (E_RNA) where: Base-Base interactions energy: -464.015 where: short stacking energy: -172.414 Base-Backbone interact. energy: -1.188 local terms energy: -173.719562 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -653.704351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.704351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.015450 (E_RNA) where: Base-Base interactions energy: -469.768 where: short stacking energy: -177.649 Base-Backbone interact. energy: -0.778 local terms energy: -183.469060 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -601.547800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.547800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.816122 (E_RNA) where: Base-Base interactions energy: -437.042 where: short stacking energy: -165.721 Base-Backbone interact. energy: 1.278 local terms energy: -166.052622 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -579.916592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.916592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.429427 (E_RNA) where: Base-Base interactions energy: -413.752 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.619 local terms energy: -167.058325 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -579.132226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.132226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.788426 (E_RNA) where: Base-Base interactions energy: -432.266 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.619 local terms energy: -146.903871 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.656 (S_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: 335 Temperature: 1.150000 Total energy: -556.336848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.336848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.316891 (E_RNA) where: Base-Base interactions energy: -384.976 where: short stacking energy: -151.546 Base-Backbone interact. energy: -0.264 local terms energy: -172.076904 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -526.758656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.758656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.249483 (E_RNA) where: Base-Base interactions energy: -378.730 where: short stacking energy: -136.069 Base-Backbone interact. energy: -0.921 local terms energy: -148.599096 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -547.222423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.222423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.631575 (E_RNA) where: Base-Base interactions energy: -394.724 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.123 local terms energy: -153.784080 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -495.841462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.841462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.142356 (E_RNA) where: Base-Base interactions energy: -362.891 where: short stacking energy: -144.146 Base-Backbone interact. energy: 0.416 local terms energy: -141.667025 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 8.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -441.094139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.094139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.837705 (E_RNA) where: Base-Base interactions energy: -319.289 where: short stacking energy: -128.260 Base-Backbone interact. energy: 1.320 local terms energy: -129.868927 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. 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: -667.895671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.895671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.998002 (E_RNA) where: Base-Base interactions energy: -472.535 where: short stacking energy: -182.822 Base-Backbone interact. energy: 2.191 local terms energy: -197.654254 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -634.156709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.156709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.581861 (E_RNA) where: Base-Base interactions energy: -460.755 where: short stacking energy: -172.214 Base-Backbone interact. energy: -1.040 local terms energy: -172.787027 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -606.408600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.408600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.859063 (E_RNA) where: Base-Base interactions energy: -427.857 where: short stacking energy: -170.148 Base-Backbone interact. energy: -0.769 local terms energy: -178.232613 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -581.680711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.680711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.175977 (E_RNA) where: Base-Base interactions energy: -415.014 where: short stacking energy: -163.718 Base-Backbone interact. energy: 5.396 local terms energy: -172.557471 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. 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: -581.596360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.596360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.611576 (E_RNA) where: Base-Base interactions energy: -413.990 where: short stacking energy: -157.608 Base-Backbone interact. energy: 0.236 local terms energy: -168.857608 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 1.015 (S_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: 336 Temperature: 1.150000 Total energy: -557.328944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.328944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.805957 (E_RNA) where: Base-Base interactions energy: -413.483 where: short stacking energy: -158.434 Base-Backbone interact. energy: -1.069 local terms energy: -145.254697 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 2.477 (S_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: 336 Temperature: 1.200000 Total energy: -536.827375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.827375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.550120 (E_RNA) where: Base-Base interactions energy: -389.265 where: short stacking energy: -142.394 Base-Backbone interact. energy: -0.136 local terms energy: -149.149393 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -550.859798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.859798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.393703 (E_RNA) where: Base-Base interactions energy: -395.017 where: short stacking energy: -155.842 Base-Backbone interact. energy: -1.202 local terms energy: -158.174508 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -514.307955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.307955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.441353 (E_RNA) where: Base-Base interactions energy: -379.309 where: short stacking energy: -141.860 Base-Backbone interact. energy: 0.263 local terms energy: -136.395412 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -31.725 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -431.466407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.466407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.829298 (E_RNA) where: Base-Base interactions energy: -324.876 where: short stacking energy: -115.581 Base-Backbone interact. energy: 0.572 local terms energy: -122.525777 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 15.363 (S_DIST_RNA) chem. 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: -663.566359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.566359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.066207 (E_RNA) where: Base-Base interactions energy: -485.237 where: short stacking energy: -184.274 Base-Backbone interact. energy: -0.541 local terms energy: -178.288334 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -625.799163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.799163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.292618 (E_RNA) where: Base-Base interactions energy: -444.196 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.826 local terms energy: -181.270579 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -613.610741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.610741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.045605 (E_RNA) where: Base-Base interactions energy: -430.760 where: short stacking energy: -171.413 Base-Backbone interact. energy: -1.289 local terms energy: -181.996586 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.435 (S_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: 337 Temperature: 1.050000 Total energy: -585.201459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.201459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.868663 (E_RNA) where: Base-Base interactions energy: -424.323 where: short stacking energy: -156.576 Base-Backbone interact. energy: -0.477 local terms energy: -161.068311 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. 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: -600.767206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.767206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.045675 (E_RNA) where: Base-Base interactions energy: -432.973 where: short stacking energy: -163.042 Base-Backbone interact. energy: -1.236 local terms energy: -166.836860 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -560.788506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.788506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.744665 (E_RNA) where: Base-Base interactions energy: -399.793 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.576 local terms energy: -161.375386 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -527.312888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.312888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.279029 (E_RNA) where: Base-Base interactions energy: -374.167 where: short stacking energy: -147.482 Base-Backbone interact. energy: -0.902 local terms energy: -155.210270 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. 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: -519.837163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.837163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.775864 (E_RNA) where: Base-Base interactions energy: -368.981 where: short stacking energy: -149.204 Base-Backbone interact. energy: -0.379 local terms energy: -151.415553 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -530.291930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.291930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.373963 (E_RNA) where: Base-Base interactions energy: -376.922 where: short stacking energy: -136.695 Base-Backbone interact. energy: -0.185 local terms energy: -154.266839 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -444.875093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.875093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.044158 (E_RNA) where: Base-Base interactions energy: -317.033 where: short stacking energy: -113.768 Base-Backbone interact. energy: -1.130 local terms energy: -131.880507 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -29.110 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. 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: -660.369428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.369428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.277932 (E_RNA) where: Base-Base interactions energy: -473.931 where: short stacking energy: -190.557 Base-Backbone interact. energy: -2.565 local terms energy: -184.781928 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -632.988087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.988087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.040305 (E_RNA) where: Base-Base interactions energy: -448.484 where: short stacking energy: -150.024 Base-Backbone interact. energy: -1.522 local terms energy: -183.034518 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -598.933086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.933086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.780911 (E_RNA) where: Base-Base interactions energy: -423.237 where: short stacking energy: -167.593 Base-Backbone interact. energy: 0.052 local terms energy: -176.595756 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -598.012953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.012953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.900958 (E_RNA) where: Base-Base interactions energy: -430.320 where: short stacking energy: -179.945 Base-Backbone interact. energy: -0.107 local terms energy: -168.473275 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -592.297133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.297133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.067620 (E_RNA) where: Base-Base interactions energy: -422.644 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.138 local terms energy: -170.286293 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -569.155879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.155879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.041588 (E_RNA) where: Base-Base interactions energy: -407.715 where: short stacking energy: -156.576 Base-Backbone interact. energy: 0.992 local terms energy: -163.318311 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: 0.886 (S_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: -537.826586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.826586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.599021 (E_RNA) where: Base-Base interactions energy: -383.666 where: short stacking energy: -147.119 Base-Backbone interact. energy: -0.424 local terms energy: -154.509263 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -541.436489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.436489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.815242 (E_RNA) where: Base-Base interactions energy: -377.907 where: short stacking energy: -146.876 Base-Backbone interact. energy: 1.485 local terms energy: -168.393085 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -502.904005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.904005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.155690 (E_RNA) where: Base-Base interactions energy: -368.119 where: short stacking energy: -157.271 Base-Backbone interact. energy: -0.361 local terms energy: -136.675932 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -438.145065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.145065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.100576 (E_RNA) where: Base-Base interactions energy: -311.313 where: short stacking energy: -123.410 Base-Backbone interact. energy: 0.019 local terms energy: -136.806330 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 9.956 (S_DIST_RNA) chem. 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: -644.646836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.646836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.060601 (E_RNA) where: Base-Base interactions energy: -465.561 where: short stacking energy: -171.222 Base-Backbone interact. energy: -1.044 local terms energy: -178.455882 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -640.746013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.746013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.948660 (E_RNA) where: Base-Base interactions energy: -458.794 where: short stacking energy: -165.206 Base-Backbone interact. energy: -1.337 local terms energy: -180.817194 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -597.618520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.618520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.399846 (E_RNA) where: Base-Base interactions energy: -422.206 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.436 local terms energy: -175.757216 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -599.068671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.068671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.948818 (E_RNA) where: Base-Base interactions energy: -428.105 where: short stacking energy: -165.615 Base-Backbone interact. energy: 2.087 local terms energy: -173.930710 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.880 (S_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: -594.411037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.411037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.638853 (E_RNA) where: Base-Base interactions energy: -433.683 where: short stacking energy: -158.451 Base-Backbone interact. energy: -1.538 local terms energy: -159.417853 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -568.094240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.094240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.552579 (E_RNA) where: Base-Base interactions energy: -399.826 where: short stacking energy: -147.791 Base-Backbone interact. energy: 0.322 local terms energy: -170.048702 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -527.872641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.872641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.143674 (E_RNA) where: Base-Base interactions energy: -372.872 where: short stacking energy: -144.772 Base-Backbone interact. energy: 1.343 local terms energy: -158.614836 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -514.922037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.922037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.012550 (E_RNA) where: Base-Base interactions energy: -367.774 where: short stacking energy: -153.201 Base-Backbone interact. energy: -0.324 local terms energy: -149.914956 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -499.316196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.316196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.276543 (E_RNA) where: Base-Base interactions energy: -353.642 where: short stacking energy: -131.861 Base-Backbone interact. energy: -1.308 local terms energy: -149.326750 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -460.573388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.573388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.558372 (E_RNA) where: Base-Base interactions energy: -328.821 where: short stacking energy: -134.754 Base-Backbone interact. energy: -0.531 local terms energy: -145.205514 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -31.347 Dist. restrs. and SS energy: 13.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -639.737445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.737445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.823458 (E_RNA) where: Base-Base interactions energy: -454.234 where: short stacking energy: -168.138 Base-Backbone interact. energy: -2.982 local terms energy: -182.607525 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -626.293091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.293091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.974698 (E_RNA) where: Base-Base interactions energy: -454.716 where: short stacking energy: -178.057 Base-Backbone interact. energy: -1.872 local terms energy: -170.386266 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -601.506352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.506352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.253505 (E_RNA) where: Base-Base interactions energy: -428.825 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.813 local terms energy: -172.615486 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -580.644067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.644067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.958581 (E_RNA) where: Base-Base interactions energy: -418.089 where: short stacking energy: -166.519 Base-Backbone interact. energy: 1.872 local terms energy: -166.741545 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 2.315 (S_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: 340 Temperature: 1.100000 Total energy: -567.746226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.746226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.198735 (E_RNA) where: Base-Base interactions energy: -408.883 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.414 local terms energy: -161.901130 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 3.453 (S_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: 340 Temperature: 1.150000 Total energy: -557.882823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.882823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.888541 (E_RNA) where: Base-Base interactions energy: -400.006 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.328 local terms energy: -161.553986 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -568.102208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.102208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.045301 (E_RNA) where: Base-Base interactions energy: -415.543 where: short stacking energy: -154.055 Base-Backbone interact. energy: -0.541 local terms energy: -153.960618 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -525.353402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.353402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.441908 (E_RNA) where: Base-Base interactions energy: -375.439 where: short stacking energy: -143.333 Base-Backbone interact. energy: -1.503 local terms energy: -149.499857 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -513.290960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.290960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.201565 (E_RNA) where: Base-Base interactions energy: -350.950 where: short stacking energy: -144.391 Base-Backbone interact. energy: -0.663 local terms energy: -164.587702 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -423.005068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.005068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.826847 (E_RNA) where: Base-Base interactions energy: -313.562 where: short stacking energy: -113.646 Base-Backbone interact. energy: -0.403 local terms energy: -120.861340 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -16.530 Dist. restrs. and SS energy: 11.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -651.166838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.166838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.263374 (E_RNA) where: Base-Base interactions energy: -464.381 where: short stacking energy: -165.392 Base-Backbone interact. energy: -2.967 local terms energy: -183.915145 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -626.921370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.921370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.404695 (E_RNA) where: Base-Base interactions energy: -449.356 where: short stacking energy: -175.202 Base-Backbone interact. energy: -1.279 local terms energy: -176.770332 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -599.693138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.693138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.231205 (E_RNA) where: Base-Base interactions energy: -435.572 where: short stacking energy: -164.672 Base-Backbone interact. energy: 3.139 local terms energy: -167.798079 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -589.818591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.818591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.870294 (E_RNA) where: Base-Base interactions energy: -412.297 where: short stacking energy: -162.839 Base-Backbone interact. energy: 0.337 local terms energy: -178.909840 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -557.630120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.630120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.341826 (E_RNA) where: Base-Base interactions energy: -400.593 where: short stacking energy: -155.082 Base-Backbone interact. energy: -0.546 local terms energy: -160.202569 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -563.560738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.560738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.433828 (E_RNA) where: Base-Base interactions energy: -402.669 where: short stacking energy: -152.178 Base-Backbone interact. energy: -0.190 local terms energy: -161.574705 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 0.873 (S_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: 341 Temperature: 1.200000 Total energy: -546.712255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.712255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.065899 (E_RNA) where: Base-Base interactions energy: -386.515 where: short stacking energy: -143.577 Base-Backbone interact. energy: 0.305 local terms energy: -161.855789 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -524.118039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.118039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.807690 (E_RNA) where: Base-Base interactions energy: -378.073 where: short stacking energy: -147.517 Base-Backbone interact. energy: -1.527 local terms energy: -148.207660 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -505.790729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.790729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.981097 (E_RNA) where: Base-Base interactions energy: -359.307 where: short stacking energy: -149.495 Base-Backbone interact. energy: -1.087 local terms energy: -148.586115 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -427.739810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.739810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.256622 (E_RNA) where: Base-Base interactions energy: -313.023 where: short stacking energy: -113.479 Base-Backbone interact. energy: -0.119 local terms energy: -121.114283 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 6.517 (S_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: 342 Temperature: 0.900000 Total energy: -649.916770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.916770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.021393 (E_RNA) where: Base-Base interactions energy: -460.547 where: short stacking energy: -167.433 Base-Backbone interact. energy: -1.380 local terms energy: -188.094703 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. 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: -642.780453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.780453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.185746 (E_RNA) where: Base-Base interactions energy: -473.190 where: short stacking energy: -183.314 Base-Backbone interact. energy: -1.981 local terms energy: -168.014838 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -591.077686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.077686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.649583 (E_RNA) where: Base-Base interactions energy: -414.073 where: short stacking energy: -157.062 Base-Backbone interact. energy: -1.567 local terms energy: -179.008938 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -595.823092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.823092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.400735 (E_RNA) where: Base-Base interactions energy: -430.060 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.664 local terms energy: -170.676425 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -567.106911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.106911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.631996 (E_RNA) where: Base-Base interactions energy: -403.706 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.444 local terms energy: -163.481369 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -532.616429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.616429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.948379 (E_RNA) where: Base-Base interactions energy: -382.320 where: short stacking energy: -139.970 Base-Backbone interact. energy: -1.327 local terms energy: -153.300657 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 4.332 (S_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: 342 Temperature: 1.200000 Total energy: -555.097347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.097347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.821201 (E_RNA) where: Base-Base interactions energy: -403.455 where: short stacking energy: -135.376 Base-Backbone interact. energy: 0.590 local terms energy: -152.956772 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -28.910 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -520.227766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.227766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.204232 (E_RNA) where: Base-Base interactions energy: -378.810 where: short stacking energy: -134.361 Base-Backbone interact. energy: 0.122 local terms energy: -142.515768 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -486.710649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.710649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.913271 (E_RNA) where: Base-Base interactions energy: -339.896 where: short stacking energy: -127.413 Base-Backbone interact. energy: -0.370 local terms energy: -148.646942 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -454.227488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.227488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.858463 (E_RNA) where: Base-Base interactions energy: -314.892 where: short stacking energy: -115.355 Base-Backbone interact. energy: -2.066 local terms energy: -142.899879 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: 5.631 (S_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: 343 Temperature: 0.900000 Total energy: -661.626730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.626730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.916719 (E_RNA) where: Base-Base interactions energy: -477.368 where: short stacking energy: -175.532 Base-Backbone interact. energy: -1.888 local terms energy: -182.660187 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -641.974209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.974209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.195684 (E_RNA) where: Base-Base interactions energy: -463.897 where: short stacking energy: -174.863 Base-Backbone interact. energy: -0.519 local terms energy: -177.779063 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -595.661466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.661466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.223249 (E_RNA) where: Base-Base interactions energy: -426.323 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.966 local terms energy: -168.934487 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -586.505399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.505399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.770188 (E_RNA) where: Base-Base interactions energy: -419.455 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.097 local terms energy: -171.217964 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -574.206088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.206088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.663267 (E_RNA) where: Base-Base interactions energy: -420.092 where: short stacking energy: -170.080 Base-Backbone interact. energy: -1.624 local terms energy: -152.947221 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 0.457 (S_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: 343 Temperature: 1.150000 Total energy: -571.718494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.718494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.611034 (E_RNA) where: Base-Base interactions energy: -417.291 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.286 local terms energy: -155.033251 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -527.415393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.415393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.779664 (E_RNA) where: Base-Base interactions energy: -371.925 where: short stacking energy: -147.170 Base-Backbone interact. energy: 3.257 local terms energy: -160.111928 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -512.573399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.573399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.162581 (E_RNA) where: Base-Base interactions energy: -374.757 where: short stacking energy: -150.390 Base-Backbone interact. energy: 1.963 local terms energy: -144.368280 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -494.791596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.791596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.907813 (E_RNA) where: Base-Base interactions energy: -362.687 where: short stacking energy: -136.169 Base-Backbone interact. energy: -0.205 local terms energy: -133.016609 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -30.904 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -418.471123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.471123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.985697 (E_RNA) where: Base-Base interactions energy: -280.858 where: short stacking energy: -113.132 Base-Backbone interact. energy: -0.871 local terms energy: -144.256039 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -24.766 Dist. restrs. and SS energy: 7.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -654.413344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.413344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.837909 (E_RNA) where: Base-Base interactions energy: -481.734 where: short stacking energy: -185.517 Base-Backbone interact. energy: -1.937 local terms energy: -171.166913 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -647.163359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.163359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.613085 (E_RNA) where: Base-Base interactions energy: -465.209 where: short stacking energy: -176.528 Base-Backbone interact. energy: 5.021 local terms energy: -187.424899 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -581.262550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.262550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.792734 (E_RNA) where: Base-Base interactions energy: -428.448 where: short stacking energy: -158.886 Base-Backbone interact. energy: 0.150 local terms energy: -163.494666 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 10.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -571.644772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.644772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.071211 (E_RNA) where: Base-Base interactions energy: -400.361 where: short stacking energy: -164.007 Base-Backbone interact. energy: 0.335 local terms energy: -174.045180 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 2.426 (S_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: 344 Temperature: 1.100000 Total energy: -570.397386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.397386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.058602 (E_RNA) where: Base-Base interactions energy: -417.455 where: short stacking energy: -165.464 Base-Backbone interact. energy: 1.522 local terms energy: -156.125158 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -568.379901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.379901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.454479 (E_RNA) where: Base-Base interactions energy: -407.027 where: short stacking energy: -162.872 Base-Backbone interact. energy: 0.862 local terms energy: -164.289145 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -523.598439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.598439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.013973 (E_RNA) where: Base-Base interactions energy: -387.761 where: short stacking energy: -148.917 Base-Backbone interact. energy: 0.756 local terms energy: -140.009114 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 3.416 (S_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: 344 Temperature: 1.250000 Total energy: -505.396469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.396469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.291485 (E_RNA) where: Base-Base interactions energy: -368.274 where: short stacking energy: -141.954 Base-Backbone interact. energy: -0.502 local terms energy: -140.515172 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -500.315903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.315903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.262538 (E_RNA) where: Base-Base interactions energy: -356.069 where: short stacking energy: -136.172 Base-Backbone interact. energy: -1.299 local terms energy: -144.894418 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -424.581292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.581292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.002155 (E_RNA) where: Base-Base interactions energy: -319.618 where: short stacking energy: -119.865 Base-Backbone interact. energy: 5.470 local terms energy: -123.854789 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -23.624 Dist. restrs. and SS energy: 13.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -652.467295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.467295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.738188 (E_RNA) where: Base-Base interactions energy: -456.267 where: short stacking energy: -171.931 Base-Backbone interact. energy: -1.898 local terms energy: -194.573505 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -646.372767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.372767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.622824 (E_RNA) where: Base-Base interactions energy: -471.236 where: short stacking energy: -176.234 Base-Backbone interact. energy: -0.658 local terms energy: -174.728318 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -611.186791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.186791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.843346 (E_RNA) where: Base-Base interactions energy: -433.650 where: short stacking energy: -168.843 Base-Backbone interact. energy: -1.552 local terms energy: -176.640834 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -585.131760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.131760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.635844 (E_RNA) where: Base-Base interactions energy: -410.332 where: short stacking energy: -165.440 Base-Backbone interact. energy: 0.357 local terms energy: -175.660629 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.504 (S_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: 345 Temperature: 1.100000 Total energy: -579.038454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.038454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.229286 (E_RNA) where: Base-Base interactions energy: -426.834 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.275 local terms energy: -153.120071 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -567.847670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.847670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.085728 (E_RNA) where: Base-Base interactions energy: -393.788 where: short stacking energy: -153.336 Base-Backbone interact. energy: -0.687 local terms energy: -175.610703 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -541.722272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.722272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.918920 (E_RNA) where: Base-Base interactions energy: -380.565 where: short stacking energy: -146.610 Base-Backbone interact. energy: 0.774 local terms energy: -162.128425 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -528.544477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.544477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.806203 (E_RNA) where: Base-Base interactions energy: -374.073 where: short stacking energy: -137.098 Base-Backbone interact. energy: -0.226 local terms energy: -159.507460 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 5.262 (S_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: 345 Temperature: 1.300000 Total energy: -504.979797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.979797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.667895 (E_RNA) where: Base-Base interactions energy: -356.491 where: short stacking energy: -133.108 Base-Backbone interact. energy: -0.330 local terms energy: -148.847227 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -402.227084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.227084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.547507 (E_RNA) where: Base-Base interactions energy: -293.979 where: short stacking energy: -107.334 Base-Backbone interact. energy: -0.005 local terms energy: -123.563764 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -21.272 Dist. restrs. and SS energy: 15.320 (S_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: 346 Temperature: 0.900000 Total energy: -653.482887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.482887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.694416 (E_RNA) where: Base-Base interactions energy: -470.911 where: short stacking energy: -171.775 Base-Backbone interact. energy: -1.679 local terms energy: -181.104337 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -635.280553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.280553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.953587 (E_RNA) where: Base-Base interactions energy: -459.490 where: short stacking energy: -172.845 Base-Backbone interact. energy: 0.431 local terms energy: -176.894407 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -595.911349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.911349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.490856 (E_RNA) where: Base-Base interactions energy: -423.596 where: short stacking energy: -176.220 Base-Backbone interact. energy: -1.018 local terms energy: -175.876740 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -601.667771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.667771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.198617 (E_RNA) where: Base-Base interactions energy: -432.279 where: short stacking energy: -161.702 Base-Backbone interact. energy: -1.551 local terms energy: -170.368092 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 2.531 (S_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: 346 Temperature: 1.100000 Total energy: -545.482000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.482000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.553841 (E_RNA) where: Base-Base interactions energy: -391.445 where: short stacking energy: -156.886 Base-Backbone interact. energy: -0.315 local terms energy: -156.794292 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 3.072 (S_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: 346 Temperature: 1.150000 Total energy: -546.026664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.026664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.052783 (E_RNA) where: Base-Base interactions energy: -391.169 where: short stacking energy: -160.172 Base-Backbone interact. energy: 0.060 local terms energy: -156.943238 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 2.026 (S_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: 346 Temperature: 1.200000 Total energy: -544.711598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.711598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.100200 (E_RNA) where: Base-Base interactions energy: -383.022 where: short stacking energy: -133.787 Base-Backbone interact. energy: -1.834 local terms energy: -160.244059 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -528.898689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.898689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.380951 (E_RNA) where: Base-Base interactions energy: -365.419 where: short stacking energy: -147.355 Base-Backbone interact. energy: -0.697 local terms energy: -165.264859 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 2.482 (S_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: 346 Temperature: 1.300000 Total energy: -499.644595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.644595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.310152 (E_RNA) where: Base-Base interactions energy: -348.796 where: short stacking energy: -132.573 Base-Backbone interact. energy: 0.694 local terms energy: -154.207397 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. 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: -430.096204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.096204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.776946 (E_RNA) where: Base-Base interactions energy: -306.468 where: short stacking energy: -113.738 Base-Backbone interact. energy: 0.070 local terms energy: -132.378818 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 8.681 (S_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: 347 Temperature: 0.900000 Total energy: -642.979756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.979756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.268646 (E_RNA) where: Base-Base interactions energy: -473.138 where: short stacking energy: -166.391 Base-Backbone interact. energy: -1.184 local terms energy: -168.946643 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. 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: -634.551075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.551075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.109486 (E_RNA) where: Base-Base interactions energy: -457.850 where: short stacking energy: -183.433 Base-Backbone interact. energy: -1.876 local terms energy: -175.383177 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -592.641716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.641716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.002161 (E_RNA) where: Base-Base interactions energy: -419.381 where: short stacking energy: -151.904 Base-Backbone interact. energy: -1.781 local terms energy: -171.840741 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -601.497622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.497622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.086884 (E_RNA) where: Base-Base interactions energy: -422.930 where: short stacking energy: -169.796 Base-Backbone interact. energy: -0.920 local terms energy: -179.236721 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -573.312152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.312152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.229988 (E_RNA) where: Base-Base interactions energy: -404.696 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.767 local terms energy: -169.766058 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -556.343945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.343945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.336582 (E_RNA) where: Base-Base interactions energy: -387.173 where: short stacking energy: -157.101 Base-Backbone interact. energy: -1.070 local terms energy: -169.094355 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 0.993 (S_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: 347 Temperature: 1.200000 Total energy: -546.106528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.106528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.335155 (E_RNA) where: Base-Base interactions energy: -383.159 where: short stacking energy: -145.038 Base-Backbone interact. energy: -0.434 local terms energy: -166.742001 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -501.342106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.342106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.117951 (E_RNA) where: Base-Base interactions energy: -361.678 where: short stacking energy: -141.564 Base-Backbone interact. energy: -1.671 local terms energy: -141.769146 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -26.896 Dist. restrs. and SS energy: 3.776 (S_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: -510.720988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.720988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.475857 (E_RNA) where: Base-Base interactions energy: -359.453 where: short stacking energy: -132.070 Base-Backbone interact. energy: -0.862 local terms energy: -153.160707 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. 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: -429.357707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.357707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.748085 (E_RNA) where: Base-Base interactions energy: -310.363 where: short stacking energy: -121.895 Base-Backbone interact. energy: 0.983 local terms energy: -130.367994 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -25.002 Dist. restrs. and SS energy: 10.390 (S_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: 348 Temperature: 0.900000 Total energy: -656.770943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.770943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.928356 (E_RNA) where: Base-Base interactions energy: -467.899 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.084 local terms energy: -188.945477 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -613.641452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.641452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.166591 (E_RNA) where: Base-Base interactions energy: -436.529 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.849 local terms energy: -176.788528 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -595.753852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.753852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.880326 (E_RNA) where: Base-Base interactions energy: -419.709 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.181 local terms energy: -176.990349 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -614.554192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.554192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.330111 (E_RNA) where: Base-Base interactions energy: -435.768 where: short stacking energy: -167.494 Base-Backbone interact. energy: -1.000 local terms energy: -178.561742 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -558.170293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.170293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.004828 (E_RNA) where: Base-Base interactions energy: -396.477 where: short stacking energy: -149.715 Base-Backbone interact. energy: -0.414 local terms energy: -163.113844 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 1.835 (S_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: -539.422590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.422590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.433863 (E_RNA) where: Base-Base interactions energy: -395.947 where: short stacking energy: -155.318 Base-Backbone interact. energy: -0.469 local terms energy: -146.017488 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 3.011 (S_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: 348 Temperature: 1.200000 Total energy: -538.883763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.883763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.126733 (E_RNA) where: Base-Base interactions energy: -375.986 where: short stacking energy: -155.193 Base-Backbone interact. energy: 0.916 local terms energy: -166.056609 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -520.046148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.046148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.514323 (E_RNA) where: Base-Base interactions energy: -366.322 where: short stacking energy: -141.994 Base-Backbone interact. energy: -0.619 local terms energy: -156.573939 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: 3.468 (S_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: -505.299665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.299665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.461683 (E_RNA) where: Base-Base interactions energy: -382.569 where: short stacking energy: -146.549 Base-Backbone interact. energy: -1.127 local terms energy: -122.765538 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. 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: -431.287828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.287828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.482303 (E_RNA) where: Base-Base interactions energy: -310.831 where: short stacking energy: -114.599 Base-Backbone interact. energy: 1.891 local terms energy: -129.542762 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -26.391 Dist. restrs. and SS energy: 7.194 (S_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: 349 Temperature: 0.900000 Total energy: -646.376080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.376080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.863665 (E_RNA) where: Base-Base interactions energy: -472.433 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.821 local terms energy: -173.609737 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -618.995273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.995273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.707861 (E_RNA) where: Base-Base interactions energy: -437.651 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.658 local terms energy: -181.398687 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -620.123652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.123652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.340018 (E_RNA) where: Base-Base interactions energy: -445.046 where: short stacking energy: -173.844 Base-Backbone interact. energy: -0.933 local terms energy: -174.361036 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -600.552307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.552307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.259189 (E_RNA) where: Base-Base interactions energy: -423.047 where: short stacking energy: -152.267 Base-Backbone interact. energy: -2.098 local terms energy: -176.114176 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.707 (S_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: 349 Temperature: 1.100000 Total energy: -553.741950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.741950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.602735 (E_RNA) where: Base-Base interactions energy: -384.921 where: short stacking energy: -150.586 Base-Backbone interact. energy: 0.088 local terms energy: -171.769848 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -553.848189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.848189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.278247 (E_RNA) where: Base-Base interactions energy: -396.169 where: short stacking energy: -157.394 Base-Backbone interact. energy: -1.031 local terms energy: -161.077900 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 4.430 (S_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: -548.807804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.807804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.968041 (E_RNA) where: Base-Base interactions energy: -392.577 where: short stacking energy: -155.303 Base-Backbone interact. energy: 2.138 local terms energy: -160.528814 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 2.160 (S_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: -492.527815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.527815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.262714 (E_RNA) where: Base-Base interactions energy: -355.427 where: short stacking energy: -136.253 Base-Backbone interact. energy: -0.180 local terms energy: -137.655316 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -542.197775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.197775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.257109 (E_RNA) where: Base-Base interactions energy: -398.560 where: short stacking energy: -156.206 Base-Backbone interact. energy: -0.036 local terms energy: -146.660722 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. 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: -433.077531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.077531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.216753 (E_RNA) where: Base-Base interactions energy: -312.404 where: short stacking energy: -122.248 Base-Backbone interact. energy: -0.523 local terms energy: -128.289509 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 8.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -643.163135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.163135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.592361 (E_RNA) where: Base-Base interactions energy: -450.439 where: short stacking energy: -171.737 Base-Backbone interact. energy: -2.013 local terms energy: -191.140134 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -611.882979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.882979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.607143 (E_RNA) where: Base-Base interactions energy: -433.858 where: short stacking energy: -169.853 Base-Backbone interact. energy: -1.055 local terms energy: -177.693895 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -603.696376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.696376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.727882 (E_RNA) where: Base-Base interactions energy: -421.955 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.727 local terms energy: -184.045951 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -587.536308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.536308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.971842 (E_RNA) where: Base-Base interactions energy: -420.151 where: short stacking energy: -163.572 Base-Backbone interact. energy: -1.332 local terms energy: -166.488776 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -575.147666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.147666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.473299 (E_RNA) where: Base-Base interactions energy: -397.651 where: short stacking energy: -160.731 Base-Backbone interact. energy: 0.141 local terms energy: -180.963475 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -541.656490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.656490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.084788 (E_RNA) where: Base-Base interactions energy: -393.522 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.186 local terms energy: -152.376881 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 4.428 (S_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: -537.491846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.491846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.517659 (E_RNA) where: Base-Base interactions energy: -375.828 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.404 local terms energy: -163.286067 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 2.026 (S_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: -513.442549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.442549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.927422 (E_RNA) where: Base-Base interactions energy: -378.851 where: short stacking energy: -146.956 Base-Backbone interact. energy: -0.747 local terms energy: -135.329259 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -478.504196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.504196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.912897 (E_RNA) where: Base-Base interactions energy: -344.763 where: short stacking energy: -131.172 Base-Backbone interact. energy: -0.471 local terms energy: -137.679137 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -413.667703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.667703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.687260 (E_RNA) where: Base-Base interactions energy: -298.564 where: short stacking energy: -114.826 Base-Backbone interact. energy: -1.335 local terms energy: -126.788508 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -21.178 Dist. restrs. and SS energy: 13.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -660.297006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.297006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.673279 (E_RNA) where: Base-Base interactions energy: -473.825 where: short stacking energy: -178.325 Base-Backbone interact. energy: 0.364 local terms energy: -187.212121 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -626.954036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.954036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.411051 (E_RNA) where: Base-Base interactions energy: -446.736 where: short stacking energy: -177.904 Base-Backbone interact. energy: -1.023 local terms energy: -179.652441 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -608.034798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.034798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.429907 (E_RNA) where: Base-Base interactions energy: -429.644 where: short stacking energy: -166.951 Base-Backbone interact. energy: -1.260 local terms energy: -177.526234 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.395 (S_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: -590.599977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.599977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.335343 (E_RNA) where: Base-Base interactions energy: -420.574 where: short stacking energy: -171.813 Base-Backbone interact. energy: -1.803 local terms energy: -168.958261 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -565.143056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.143056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.847849 (E_RNA) where: Base-Base interactions energy: -398.277 where: short stacking energy: -153.288 Base-Backbone interact. energy: -0.306 local terms energy: -167.265326 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 0.705 (S_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: -554.856864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.856864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.711208 (E_RNA) where: Base-Base interactions energy: -401.884 where: short stacking energy: -160.993 Base-Backbone interact. energy: -0.137 local terms energy: -155.689931 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -522.166025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.166025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.017571 (E_RNA) where: Base-Base interactions energy: -382.980 where: short stacking energy: -138.266 Base-Backbone interact. energy: 0.930 local terms energy: -141.967568 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -512.214794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.214794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.594222 (E_RNA) where: Base-Base interactions energy: -364.656 where: short stacking energy: -137.578 Base-Backbone interact. energy: -0.047 local terms energy: -148.891796 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 1.379 (S_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: -508.024845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.024845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.347395 (E_RNA) where: Base-Base interactions energy: -380.215 where: short stacking energy: -142.480 Base-Backbone interact. energy: 0.210 local terms energy: -131.342185 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -403.376615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.376615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.185166 (E_RNA) where: Base-Base interactions energy: -281.072 where: short stacking energy: -108.400 Base-Backbone interact. energy: -0.215 local terms energy: -130.898294 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -20.848 Dist. restrs. and SS energy: 8.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -632.351039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.351039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.941365 (E_RNA) where: Base-Base interactions energy: -447.718 where: short stacking energy: -181.030 Base-Backbone interact. energy: -0.558 local terms energy: -184.664559 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -638.332871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.332871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.653125 (E_RNA) where: Base-Base interactions energy: -452.309 where: short stacking energy: -164.761 Base-Backbone interact. energy: -1.176 local terms energy: -185.167920 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -617.760289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.760289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.127216 (E_RNA) where: Base-Base interactions energy: -436.960 where: short stacking energy: -166.806 Base-Backbone interact. energy: -2.448 local terms energy: -178.719209 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 0.367 (S_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: 352 Temperature: 1.050000 Total energy: -587.879039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.879039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.792023 (E_RNA) where: Base-Base interactions energy: -421.509 where: short stacking energy: -156.676 Base-Backbone interact. energy: -1.030 local terms energy: -170.253303 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -41.123 Dist. restrs. and SS energy: 4.913 (S_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: -574.954033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.954033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.007281 (E_RNA) where: Base-Base interactions energy: -413.043 where: short stacking energy: -164.703 Base-Backbone interact. energy: 0.569 local terms energy: -166.533231 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -550.417522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.417522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.758328 (E_RNA) where: Base-Base interactions energy: -393.549 where: short stacking energy: -163.519 Base-Backbone interact. energy: -0.412 local terms energy: -158.796457 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -528.757441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.757441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.931487 (E_RNA) where: Base-Base interactions energy: -378.857 where: short stacking energy: -142.934 Base-Backbone interact. energy: -0.580 local terms energy: -150.494817 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -529.436687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.436687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.225089 (E_RNA) where: Base-Base interactions energy: -382.136 where: short stacking energy: -149.587 Base-Backbone interact. energy: -0.376 local terms energy: -149.713116 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 2.788 (S_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: 352 Temperature: 1.300000 Total energy: -495.671273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.671273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.669792 (E_RNA) where: Base-Base interactions energy: -347.438 where: short stacking energy: -134.034 Base-Backbone interact. energy: -0.914 local terms energy: -150.317374 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -433.769979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.769979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.589778 (E_RNA) where: Base-Base interactions energy: -318.705 where: short stacking energy: -121.248 Base-Backbone interact. energy: -0.386 local terms energy: -125.499293 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 10.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -634.176949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.176949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.840532 (E_RNA) where: Base-Base interactions energy: -459.125 where: short stacking energy: -185.692 Base-Backbone interact. energy: -3.164 local terms energy: -172.551449 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -634.009128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.009128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.485713 (E_RNA) where: Base-Base interactions energy: -447.993 where: short stacking energy: -170.280 Base-Backbone interact. energy: -1.312 local terms energy: -185.181148 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -601.925984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.925984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.580870 (E_RNA) where: Base-Base interactions energy: -436.258 where: short stacking energy: -172.898 Base-Backbone interact. energy: -2.428 local terms energy: -163.894284 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 0.655 (S_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: -583.875472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.875472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.035905 (E_RNA) where: Base-Base interactions energy: -416.795 where: short stacking energy: -156.890 Base-Backbone interact. energy: -0.013 local terms energy: -168.228117 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -571.908881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.908881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.056691 (E_RNA) where: Base-Base interactions energy: -413.580 where: short stacking energy: -158.006 Base-Backbone interact. energy: -1.726 local terms energy: -157.750887 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -548.530637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.530637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.444511 (E_RNA) where: Base-Base interactions energy: -385.931 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.869 local terms energy: -163.644648 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -536.260946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.260946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.009159 (E_RNA) where: Base-Base interactions energy: -380.251 where: short stacking energy: -144.300 Base-Backbone interact. energy: -0.992 local terms energy: -156.766006 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -521.418346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.418346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.790383 (E_RNA) where: Base-Base interactions energy: -371.892 where: short stacking energy: -137.138 Base-Backbone interact. energy: -1.614 local terms energy: -153.283672 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: 5.372 (S_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: 353 Temperature: 1.300000 Total energy: -486.333443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.333443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.690265 (E_RNA) where: Base-Base interactions energy: -350.968 where: short stacking energy: -124.825 Base-Backbone interact. energy: 1.220 local terms energy: -139.942861 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -452.781450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.781450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.533425 (E_RNA) where: Base-Base interactions energy: -316.879 where: short stacking energy: -127.778 Base-Backbone interact. energy: -0.893 local terms energy: -144.761873 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 9.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -622.213541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.213541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.739085 (E_RNA) where: Base-Base interactions energy: -447.877 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.088 local terms energy: -174.774348 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -621.754737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.754737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.006560 (E_RNA) where: Base-Base interactions energy: -444.202 where: short stacking energy: -177.581 Base-Backbone interact. energy: -1.394 local terms energy: -178.411232 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 2.252 (S_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: 354 Temperature: 1.000000 Total energy: -587.485653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.485653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.952270 (E_RNA) where: Base-Base interactions energy: -411.343 where: short stacking energy: -164.901 Base-Backbone interact. energy: -0.256 local terms energy: -177.353160 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -603.424476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.424476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.848198 (E_RNA) where: Base-Base interactions energy: -430.140 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.088 local terms energy: -173.620629 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -574.461046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.461046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.012730 (E_RNA) where: Base-Base interactions energy: -405.244 where: short stacking energy: -157.094 Base-Backbone interact. energy: -1.422 local terms energy: -168.345825 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 0.552 (S_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: 354 Temperature: 1.150000 Total energy: -558.248681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.248681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.727017 (E_RNA) where: Base-Base interactions energy: -404.913 where: short stacking energy: -155.092 Base-Backbone interact. energy: -0.233 local terms energy: -156.580682 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 3.478 (S_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: 354 Temperature: 1.200000 Total energy: -532.790131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.790131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.873026 (E_RNA) where: Base-Base interactions energy: -382.652 where: short stacking energy: -142.243 Base-Backbone interact. energy: -1.344 local terms energy: -149.876931 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -528.325316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.325316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.985749 (E_RNA) where: Base-Base interactions energy: -375.587 where: short stacking energy: -156.086 Base-Backbone interact. energy: -1.271 local terms energy: -154.127755 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -496.525972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.525972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.758942 (E_RNA) where: Base-Base interactions energy: -358.992 where: short stacking energy: -147.709 Base-Backbone interact. energy: -0.273 local terms energy: -144.493657 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 7.233 (S_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: 354 Temperature: 1.350000 Total energy: -465.126180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.126180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.495107 (E_RNA) where: Base-Base interactions energy: -338.250 where: short stacking energy: -123.534 Base-Backbone interact. energy: -0.328 local terms energy: -131.917166 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -27.352 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -645.907654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.907654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.741465 (E_RNA) where: Base-Base interactions energy: -457.087 where: short stacking energy: -176.997 Base-Backbone interact. energy: -0.943 local terms energy: -188.711595 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -630.096316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.096316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.133426 (E_RNA) where: Base-Base interactions energy: -461.722 where: short stacking energy: -171.352 Base-Backbone interact. energy: -1.462 local terms energy: -167.948558 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 1.037 (S_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: 355 Temperature: 1.000000 Total energy: -593.204504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.204504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.935984 (E_RNA) where: Base-Base interactions energy: -411.736 where: short stacking energy: -155.296 Base-Backbone interact. energy: 0.053 local terms energy: -183.252865 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -599.102250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.102250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.782221 (E_RNA) where: Base-Base interactions energy: -420.730 where: short stacking energy: -162.536 Base-Backbone interact. energy: -1.029 local terms energy: -178.023587 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -575.322925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.322925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.166545 (E_RNA) where: Base-Base interactions energy: -400.745 where: short stacking energy: -162.010 Base-Backbone interact. energy: 1.055 local terms energy: -177.475990 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 1.844 (S_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: -549.740850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.740850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.343450 (E_RNA) where: Base-Base interactions energy: -403.058 where: short stacking energy: -151.063 Base-Backbone interact. energy: -2.502 local terms energy: -144.783986 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -521.425627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.425627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.065767 (E_RNA) where: Base-Base interactions energy: -376.069 where: short stacking energy: -142.274 Base-Backbone interact. energy: -0.570 local terms energy: -149.427200 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 4.640 (S_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: 355 Temperature: 1.250000 Total energy: -546.663134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.663134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.651972 (E_RNA) where: Base-Base interactions energy: -394.146 where: short stacking energy: -146.128 Base-Backbone interact. energy: -0.542 local terms energy: -152.964423 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -473.072921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.072921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.133914 (E_RNA) where: Base-Base interactions energy: -334.695 where: short stacking energy: -135.295 Base-Backbone interact. energy: -0.546 local terms energy: -146.892682 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 9.061 (S_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: 355 Temperature: 1.350000 Total energy: -470.509910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.509910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.618646 (E_RNA) where: Base-Base interactions energy: -329.770 where: short stacking energy: -118.713 Base-Backbone interact. energy: -0.215 local terms energy: -144.633089 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -22.609 Dist. restrs. and SS energy: 4.109 (S_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: 356 Temperature: 0.900000 Total energy: -639.022474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.022474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.635921 (E_RNA) where: Base-Base interactions energy: -451.006 where: short stacking energy: -169.482 Base-Backbone interact. energy: -2.275 local terms energy: -188.355473 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -624.513288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.513288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.355802 (E_RNA) where: Base-Base interactions energy: -441.302 where: short stacking energy: -174.520 Base-Backbone interact. energy: -0.242 local terms energy: -183.811795 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 0.843 (S_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: 356 Temperature: 1.000000 Total energy: -616.569240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.569240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.177523 (E_RNA) where: Base-Base interactions energy: -443.963 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.187 local terms energy: -173.027101 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 0.608 (S_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: 356 Temperature: 1.050000 Total energy: -592.807754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.807754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.345593 (E_RNA) where: Base-Base interactions energy: -420.423 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.715 local terms energy: -172.207103 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 0.538 (S_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: -558.429442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.429442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.883330 (E_RNA) where: Base-Base interactions energy: -408.451 where: short stacking energy: -162.044 Base-Backbone interact. energy: -1.456 local terms energy: -148.976759 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -562.138160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.138160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.719398 (E_RNA) where: Base-Base interactions energy: -389.792 where: short stacking energy: -149.220 Base-Backbone interact. energy: 1.835 local terms energy: -176.762379 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 2.581 (S_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: 356 Temperature: 1.200000 Total energy: -542.993056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.993056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.726291 (E_RNA) where: Base-Base interactions energy: -392.799 where: short stacking energy: -150.051 Base-Backbone interact. energy: 0.190 local terms energy: -153.117568 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 2.733 (S_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: 356 Temperature: 1.250000 Total energy: -527.870064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.870064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.841311 (E_RNA) where: Base-Base interactions energy: -386.284 where: short stacking energy: -135.427 Base-Backbone interact. energy: -0.866 local terms energy: -142.691047 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -29.135 Dist. restrs. and SS energy: 1.971 (S_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: 356 Temperature: 1.300000 Total energy: -483.190294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.190294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.030741 (E_RNA) where: Base-Base interactions energy: -354.610 where: short stacking energy: -130.893 Base-Backbone interact. energy: -0.514 local terms energy: -131.907653 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -29.521 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -461.234959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.234959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.585960 (E_RNA) where: Base-Base interactions energy: -330.368 where: short stacking energy: -112.341 Base-Backbone interact. energy: 0.107 local terms energy: -134.325673 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 3.351 (S_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: 357 Temperature: 0.900000 Total energy: -640.336921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.336921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.902334 (E_RNA) where: Base-Base interactions energy: -456.961 where: short stacking energy: -160.825 Base-Backbone interact. energy: -2.021 local terms energy: -181.920282 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -42.150 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -615.474928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.474928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.686363 (E_RNA) where: Base-Base interactions energy: -445.639 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.653 local terms energy: -169.394299 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -592.553174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.553174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.804826 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -153.602 Base-Backbone interact. energy: -1.923 local terms energy: -165.618175 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.252 (S_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: 357 Temperature: 1.050000 Total energy: -589.232654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.232654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.410595 (E_RNA) where: Base-Base interactions energy: -415.046 where: short stacking energy: -154.770 Base-Backbone interact. energy: -1.223 local terms energy: -174.141077 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: 1.178 (S_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: -559.782510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.782510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.467274 (E_RNA) where: Base-Base interactions energy: -394.992 where: short stacking energy: -157.294 Base-Backbone interact. energy: 0.022 local terms energy: -167.497131 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -557.807107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.807107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.861924 (E_RNA) where: Base-Base interactions energy: -388.695 where: short stacking energy: -153.460 Base-Backbone interact. energy: -0.814 local terms energy: -170.352801 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 2.055 (S_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: 357 Temperature: 1.200000 Total energy: -556.165089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.165089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.860661 (E_RNA) where: Base-Base interactions energy: -404.182 where: short stacking energy: -153.683 Base-Backbone interact. energy: -0.939 local terms energy: -151.739134 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 0.696 (S_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: 357 Temperature: 1.250000 Total energy: -509.499327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.499327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.471838 (E_RNA) where: Base-Base interactions energy: -365.516 where: short stacking energy: -140.923 Base-Backbone interact. energy: 1.218 local terms energy: -147.173506 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -31.595 Dist. restrs. and SS energy: 1.973 (S_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: 357 Temperature: 1.300000 Total energy: -520.897754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.897754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.541926 (E_RNA) where: Base-Base interactions energy: -379.004 where: short stacking energy: -149.248 Base-Backbone interact. energy: -0.325 local terms energy: -143.212043 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -468.988334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.988334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.391125 (E_RNA) where: Base-Base interactions energy: -346.716 where: short stacking energy: -132.368 Base-Backbone interact. energy: -0.583 local terms energy: -130.091639 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -30.037 Dist. restrs. and SS energy: 8.403 (S_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: 358 Temperature: 0.900000 Total energy: -629.964238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.964238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.605777 (E_RNA) where: Base-Base interactions energy: -443.633 where: short stacking energy: -169.526 Base-Backbone interact. energy: -1.029 local terms energy: -185.942887 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -632.615055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.615055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.097868 (E_RNA) where: Base-Base interactions energy: -460.733 where: short stacking energy: -172.789 Base-Backbone interact. energy: -0.709 local terms energy: -171.656455 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 0.483 (S_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: 358 Temperature: 1.000000 Total energy: -629.533355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.533355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.983558 (E_RNA) where: Base-Base interactions energy: -443.453 where: short stacking energy: -173.956 Base-Backbone interact. energy: -2.100 local terms energy: -184.430237 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -588.507075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.507075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.083951 (E_RNA) where: Base-Base interactions energy: -414.482 where: short stacking energy: -167.786 Base-Backbone interact. energy: 1.224 local terms energy: -175.825721 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -571.748997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.748997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.829488 (E_RNA) where: Base-Base interactions energy: -410.084 where: short stacking energy: -158.899 Base-Backbone interact. energy: -1.470 local terms energy: -162.275467 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 2.080 (S_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: -548.548152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.548152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.608905 (E_RNA) where: Base-Base interactions energy: -394.739 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.514 local terms energy: -155.356305 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 2.061 (S_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: 358 Temperature: 1.200000 Total energy: -578.730857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.730857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.876580 (E_RNA) where: Base-Base interactions energy: -421.712 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.497 local terms energy: -159.668143 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 3.146 (S_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: 358 Temperature: 1.250000 Total energy: -528.346401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.346401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.623290 (E_RNA) where: Base-Base interactions energy: -377.508 where: short stacking energy: -140.556 Base-Backbone interact. energy: -2.008 local terms energy: -151.107610 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -28.045 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -523.488869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.488869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.214915 (E_RNA) where: Base-Base interactions energy: -367.955 where: short stacking energy: -140.874 Base-Backbone interact. energy: 0.448 local terms energy: -158.707571 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -487.124713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.124713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.279141 (E_RNA) where: Base-Base interactions energy: -356.943 where: short stacking energy: -133.617 Base-Backbone interact. energy: 5.210 local terms energy: -139.545842 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 4.154 (S_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: 359 Temperature: 0.900000 Total energy: -652.448093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.448093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.035235 (E_RNA) where: Base-Base interactions energy: -466.048 where: short stacking energy: -182.482 Base-Backbone interact. energy: -3.514 local terms energy: -183.472875 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -612.070803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.070803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.873535 (E_RNA) where: Base-Base interactions energy: -438.285 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.554 local terms energy: -174.034433 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: 0.803 (S_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: -605.176597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.176597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.761499 (E_RNA) where: Base-Base interactions energy: -438.667 where: short stacking energy: -159.841 Base-Backbone interact. energy: -1.105 local terms energy: -167.989839 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -588.264871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.264871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.467775 (E_RNA) where: Base-Base interactions energy: -414.080 where: short stacking energy: -169.820 Base-Backbone interact. energy: 0.145 local terms energy: -175.533129 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -569.063875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.063875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.206618 (E_RNA) where: Base-Base interactions energy: -400.063 where: short stacking energy: -163.364 Base-Backbone interact. energy: -1.469 local terms energy: -169.674464 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 2.143 (S_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: 359 Temperature: 1.150000 Total energy: -548.150869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.150869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.594625 (E_RNA) where: Base-Base interactions energy: -388.754 where: short stacking energy: -142.792 Base-Backbone interact. energy: -0.802 local terms energy: -159.039145 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 0.444 (S_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: -534.712830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.712830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.136610 (E_RNA) where: Base-Base interactions energy: -389.191 where: short stacking energy: -148.143 Base-Backbone interact. energy: 0.155 local terms energy: -147.101440 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 1.424 (S_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: 359 Temperature: 1.250000 Total energy: -509.018490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.018490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.604725 (E_RNA) where: Base-Base interactions energy: -369.800 where: short stacking energy: -132.464 Base-Backbone interact. energy: -1.028 local terms energy: -138.776451 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -514.092115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.092115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.550934 (E_RNA) where: Base-Base interactions energy: -369.211 where: short stacking energy: -145.506 Base-Backbone interact. energy: -1.274 local terms energy: -145.065444 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -483.379045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.379045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.553607 (E_RNA) where: Base-Base interactions energy: -362.592 where: short stacking energy: -145.657 Base-Backbone interact. energy: 2.288 local terms energy: -133.249674 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 10.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -636.681424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.681424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.091020 (E_RNA) where: Base-Base interactions energy: -449.362 where: short stacking energy: -172.750 Base-Backbone interact. energy: -1.786 local terms energy: -185.942656 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -638.772127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.772127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.092748 (E_RNA) where: Base-Base interactions energy: -461.706 where: short stacking energy: -182.165 Base-Backbone interact. energy: 3.724 local terms energy: -181.110600 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.321 (S_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: -599.770686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.770686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.187702 (E_RNA) where: Base-Base interactions energy: -441.137 where: short stacking energy: -155.717 Base-Backbone interact. energy: -0.985 local terms energy: -159.065692 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -597.738881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.738881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.470497 (E_RNA) where: Base-Base interactions energy: -411.676 where: short stacking energy: -156.706 Base-Backbone interact. energy: -1.406 local terms energy: -185.388579 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -41.500 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. 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: -565.919876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.919876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.406440 (E_RNA) where: Base-Base interactions energy: -399.541 where: short stacking energy: -150.547 Base-Backbone interact. energy: 0.934 local terms energy: -168.799209 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 1.487 (S_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: 360 Temperature: 1.150000 Total energy: -571.420847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.420847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.197224 (E_RNA) where: Base-Base interactions energy: -408.694 where: short stacking energy: -155.484 Base-Backbone interact. energy: 0.613 local terms energy: -164.116067 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 0.776 (S_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: -547.688844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.688844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.265349 (E_RNA) where: Base-Base interactions energy: -386.275 where: short stacking energy: -143.795 Base-Backbone interact. energy: 0.095 local terms energy: -162.084598 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: 0.577 (S_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: 360 Temperature: 1.250000 Total energy: -503.579759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.579759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.692679 (E_RNA) where: Base-Base interactions energy: -358.529 where: short stacking energy: -145.513 Base-Backbone interact. energy: 0.523 local terms energy: -149.686888 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -518.995262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.995262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.519480 (E_RNA) where: Base-Base interactions energy: -362.538 where: short stacking energy: -139.610 Base-Backbone interact. energy: -1.045 local terms energy: -158.936411 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -516.783803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.783803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.515965 (E_RNA) where: Base-Base interactions energy: -376.896 where: short stacking energy: -136.517 Base-Backbone interact. energy: -1.760 local terms energy: -143.860214 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -645.449119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.449119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.891736 (E_RNA) where: Base-Base interactions energy: -477.266 where: short stacking energy: -170.117 Base-Backbone interact. energy: 4.582 local terms energy: -173.208160 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -627.613155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.613155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.730932 (E_RNA) where: Base-Base interactions energy: -444.501 where: short stacking energy: -165.660 Base-Backbone interact. energy: -1.444 local terms energy: -182.786275 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -44.221 Dist. restrs. and SS energy: 1.118 (S_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: -611.318810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.318810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.818712 (E_RNA) where: Base-Base interactions energy: -440.799 where: short stacking energy: -158.210 Base-Backbone interact. energy: -2.493 local terms energy: -172.527037 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 4.500 (S_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: 361 Temperature: 1.050000 Total energy: -591.523371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.523371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.682536 (E_RNA) where: Base-Base interactions energy: -425.457 where: short stacking energy: -172.958 Base-Backbone interact. energy: -2.277 local terms energy: -165.948173 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. 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: -564.295946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.295946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.388806 (E_RNA) where: Base-Base interactions energy: -407.280 where: short stacking energy: -148.459 Base-Backbone interact. energy: -0.413 local terms energy: -158.696392 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 2.093 (S_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: 361 Temperature: 1.150000 Total energy: -565.058287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.058287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.861236 (E_RNA) where: Base-Base interactions energy: -398.400 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.276 local terms energy: -169.185229 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 2.803 (S_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: -551.282084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.282084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.821448 (E_RNA) where: Base-Base interactions energy: -403.393 where: short stacking energy: -160.112 Base-Backbone interact. energy: 1.276 local terms energy: -155.703719 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 6.539 (S_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: -511.657557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.657557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.755154 (E_RNA) where: Base-Base interactions energy: -365.088 where: short stacking energy: -133.138 Base-Backbone interact. energy: -0.931 local terms energy: -146.736766 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -32.473 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. 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: -478.636222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.636222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.899763 (E_RNA) where: Base-Base interactions energy: -351.165 where: short stacking energy: -140.722 Base-Backbone interact. energy: -1.170 local terms energy: -130.564593 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -485.008950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.008950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.874272 (E_RNA) where: Base-Base interactions energy: -343.309 where: short stacking energy: -129.028 Base-Backbone interact. energy: -0.424 local terms energy: -145.141318 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -31.239 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -651.513970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.513970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.826741 (E_RNA) where: Base-Base interactions energy: -475.212 where: short stacking energy: -175.888 Base-Backbone interact. energy: -0.822 local terms energy: -175.792688 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -641.594186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.594186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.484745 (E_RNA) where: Base-Base interactions energy: -470.010 where: short stacking energy: -183.045 Base-Backbone interact. energy: 1.656 local terms energy: -174.130902 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.891 (S_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: 362 Temperature: 1.000000 Total energy: -587.565159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.565159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.167834 (E_RNA) where: Base-Base interactions energy: -438.423 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.671 local terms energy: -149.073994 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. 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: -595.442037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.442037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.996402 (E_RNA) where: Base-Base interactions energy: -430.151 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.465 local terms energy: -166.380057 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 1.554 (S_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: 362 Temperature: 1.100000 Total energy: -583.500105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.500105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.970179 (E_RNA) where: Base-Base interactions energy: -409.369 where: short stacking energy: -156.620 Base-Backbone interact. energy: 1.080 local terms energy: -177.681320 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 2.470 (S_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: 362 Temperature: 1.150000 Total energy: -550.699356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.699356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.260336 (E_RNA) where: Base-Base interactions energy: -398.493 where: short stacking energy: -148.780 Base-Backbone interact. energy: 0.471 local terms energy: -153.237790 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -24.430 Dist. restrs. and SS energy: 0.561 (S_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: -562.135417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.135417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.914022 (E_RNA) where: Base-Base interactions energy: -414.080 where: short stacking energy: -155.524 Base-Backbone interact. energy: 0.042 local terms energy: -148.875895 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 0.779 (S_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: -530.723910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.723910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.983552 (E_RNA) where: Base-Base interactions energy: -375.301 where: short stacking energy: -149.309 Base-Backbone interact. energy: 1.570 local terms energy: -158.252391 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -510.468148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.468148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.965081 (E_RNA) where: Base-Base interactions energy: -355.171 where: short stacking energy: -135.897 Base-Backbone interact. energy: -0.119 local terms energy: -156.674994 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -463.696846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.696846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.745965 (E_RNA) where: Base-Base interactions energy: -323.655 where: short stacking energy: -125.822 Base-Backbone interact. energy: 1.281 local terms energy: -153.371524 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 12.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -651.191923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.191923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.309001 (E_RNA) where: Base-Base interactions energy: -464.127 where: short stacking energy: -177.527 Base-Backbone interact. energy: -1.575 local terms energy: -185.607265 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -655.740477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.740477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.040258 (E_RNA) where: Base-Base interactions energy: -476.670 where: short stacking energy: -184.678 Base-Backbone interact. energy: 2.069 local terms energy: -181.438611 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.300 (S_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: 363 Temperature: 1.000000 Total energy: -595.799763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.799763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.323764 (E_RNA) where: Base-Base interactions energy: -428.926 where: short stacking energy: -164.884 Base-Backbone interact. energy: -1.431 local terms energy: -165.966069 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -595.770556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.770556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.794877 (E_RNA) where: Base-Base interactions energy: -435.863 where: short stacking energy: -165.800 Base-Backbone interact. energy: 0.420 local terms energy: -161.352165 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 1.024 (S_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: 363 Temperature: 1.100000 Total energy: -571.237874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.237874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.991718 (E_RNA) where: Base-Base interactions energy: -415.042 where: short stacking energy: -154.722 Base-Backbone interact. energy: 0.039 local terms energy: -162.989246 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 6.754 (S_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: -547.574547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.574547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.774827 (E_RNA) where: Base-Base interactions energy: -394.578 where: short stacking energy: -158.928 Base-Backbone interact. energy: -1.292 local terms energy: -153.905361 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 2.200 (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: 363 Temperature: 1.200000 Total energy: -556.919509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.919509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.227824 (E_RNA) where: Base-Base interactions energy: -393.857 where: short stacking energy: -158.525 Base-Backbone interact. energy: 1.923 local terms energy: -165.293948 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 0.308 (S_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: -542.916818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.916818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.315855 (E_RNA) where: Base-Base interactions energy: -397.059 where: short stacking energy: -131.143 Base-Backbone interact. energy: -1.318 local terms energy: -145.938948 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -536.888668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.888668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.247140 (E_RNA) where: Base-Base interactions energy: -379.091 where: short stacking energy: -137.265 Base-Backbone interact. energy: -0.128 local terms energy: -160.028433 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -475.980779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.980779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.020187 (E_RNA) where: Base-Base interactions energy: -341.463 where: short stacking energy: -114.351 Base-Backbone interact. energy: -0.474 local terms energy: -139.083501 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 5.039 (S_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: 364 Temperature: 0.900000 Total energy: -647.334162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.334162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.753436 (E_RNA) where: Base-Base interactions energy: -456.672 where: short stacking energy: -172.883 Base-Backbone interact. energy: -0.733 local terms energy: -190.348555 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -639.054975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.054975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.750308 (E_RNA) where: Base-Base interactions energy: -452.099 where: short stacking energy: -165.055 Base-Backbone interact. energy: -1.460 local terms energy: -186.192000 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 0.695 (S_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: 364 Temperature: 1.000000 Total energy: -602.349365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.349365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.781288 (E_RNA) where: Base-Base interactions energy: -431.039 where: short stacking energy: -175.951 Base-Backbone interact. energy: 0.024 local terms energy: -177.766096 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 6.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -598.081070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.081070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.842974 (E_RNA) where: Base-Base interactions energy: -432.396 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.883 local terms energy: -165.563736 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -580.747542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.747542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.766047 (E_RNA) where: Base-Base interactions energy: -429.749 where: short stacking energy: -167.599 Base-Backbone interact. energy: -0.656 local terms energy: -151.360777 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 1.019 (S_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: 364 Temperature: 1.150000 Total energy: -557.637756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.637756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.094304 (E_RNA) where: Base-Base interactions energy: -404.519 where: short stacking energy: -148.453 Base-Backbone interact. energy: -1.109 local terms energy: -152.465810 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. 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: -536.373067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.373067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.243583 (E_RNA) where: Base-Base interactions energy: -380.443 where: short stacking energy: -138.481 Base-Backbone interact. energy: -0.291 local terms energy: -156.510403 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -520.227193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.227193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.460196 (E_RNA) where: Base-Base interactions energy: -375.865 where: short stacking energy: -153.606 Base-Backbone interact. energy: 0.821 local terms energy: -149.416441 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -500.549842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.549842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.836495 (E_RNA) where: Base-Base interactions energy: -357.540 where: short stacking energy: -141.656 Base-Backbone interact. energy: 1.171 local terms energy: -145.466809 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -500.144946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.144946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.506058 (E_RNA) where: Base-Base interactions energy: -362.857 where: short stacking energy: -138.649 Base-Backbone interact. energy: -0.777 local terms energy: -137.872816 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 1.361 (S_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: 365 Temperature: 0.900000 Total energy: -657.702343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.702343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.687945 (E_RNA) where: Base-Base interactions energy: -476.352 where: short stacking energy: -183.613 Base-Backbone interact. energy: 7.019 local terms energy: -189.355064 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -629.882105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.882105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.386778 (E_RNA) where: Base-Base interactions energy: -455.858 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.482 local terms energy: -174.046084 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 0.505 (S_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: 365 Temperature: 1.000000 Total energy: -604.541583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.541583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.986539 (E_RNA) where: Base-Base interactions energy: -442.500 where: short stacking energy: -177.558 Base-Backbone interact. energy: -0.892 local terms energy: -161.594003 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. 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: -586.964267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.964267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.907858 (E_RNA) where: Base-Base interactions energy: -409.952 where: short stacking energy: -149.913 Base-Backbone interact. energy: -0.606 local terms energy: -177.349848 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -556.875161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.875161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.603303 (E_RNA) where: Base-Base interactions energy: -393.741 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.577 local terms energy: -164.285479 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 1.728 (S_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: 365 Temperature: 1.150000 Total energy: -561.096173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.096173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.722152 (E_RNA) where: Base-Base interactions energy: -391.859 where: short stacking energy: -154.602 Base-Backbone interact. energy: -1.726 local terms energy: -168.137166 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. 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: -558.109828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.109828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.706990 (E_RNA) where: Base-Base interactions energy: -395.375 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.476 local terms energy: -162.856374 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -507.381726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.381726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.345705 (E_RNA) where: Base-Base interactions energy: -363.148 where: short stacking energy: -145.977 Base-Backbone interact. energy: -0.635 local terms energy: -146.562762 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -506.291857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.291857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.732365 (E_RNA) where: Base-Base interactions energy: -364.841 where: short stacking energy: -152.871 Base-Backbone interact. energy: 0.308 local terms energy: -143.199589 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -528.324221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.324221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.468467 (E_RNA) where: Base-Base interactions energy: -379.716 where: short stacking energy: -146.791 Base-Backbone interact. energy: -0.746 local terms energy: -154.006312 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -642.998688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.998688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.730185 (E_RNA) where: Base-Base interactions energy: -458.300 where: short stacking energy: -169.069 Base-Backbone interact. energy: -2.004 local terms energy: -183.425962 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -646.287493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.287493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.509679 (E_RNA) where: Base-Base interactions energy: -468.572 where: short stacking energy: -181.289 Base-Backbone interact. energy: 1.027 local terms energy: -178.963878 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 0.222 (S_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: 366 Temperature: 1.000000 Total energy: -617.304638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.304638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.816321 (E_RNA) where: Base-Base interactions energy: -431.520 where: short stacking energy: -167.414 Base-Backbone interact. energy: 0.085 local terms energy: -186.380981 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -41.561 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. 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: -597.312644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.312644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.174412 (E_RNA) where: Base-Base interactions energy: -431.348 where: short stacking energy: -169.559 Base-Backbone interact. energy: -1.249 local terms energy: -165.576766 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.862 (S_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: 366 Temperature: 1.100000 Total energy: -551.731606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.731606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.828763 (E_RNA) where: Base-Base interactions energy: -391.062 where: short stacking energy: -153.984 Base-Backbone interact. energy: 0.708 local terms energy: -162.474448 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -556.955532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.955532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.799580 (E_RNA) where: Base-Base interactions energy: -391.176 where: short stacking energy: -156.591 Base-Backbone interact. energy: 1.576 local terms energy: -168.200278 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.844 (S_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: 366 Temperature: 1.200000 Total energy: -516.237774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.237774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.300301 (E_RNA) where: Base-Base interactions energy: -368.526 where: short stacking energy: -145.912 Base-Backbone interact. energy: -1.945 local terms energy: -148.829028 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: 3.063 (S_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: -546.233954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.233954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.697729 (E_RNA) where: Base-Base interactions energy: -404.430 where: short stacking energy: -152.552 Base-Backbone interact. energy: -1.195 local terms energy: -141.072069 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.464 (S_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: 366 Temperature: 1.300000 Total energy: -494.244789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.244789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.755070 (E_RNA) where: Base-Base interactions energy: -351.394 where: short stacking energy: -145.667 Base-Backbone interact. energy: 0.706 local terms energy: -149.067226 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -485.299304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.299304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.019698 (E_RNA) where: Base-Base interactions energy: -348.032 where: short stacking energy: -135.980 Base-Backbone interact. energy: -0.496 local terms energy: -140.490821 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -26.672 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -632.331793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.331793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.496493 (E_RNA) where: Base-Base interactions energy: -453.715 where: short stacking energy: -162.610 Base-Backbone interact. energy: -1.173 local terms energy: -178.607791 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -658.877338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.877338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.769203 (E_RNA) where: Base-Base interactions energy: -472.541 where: short stacking energy: -189.440 Base-Backbone interact. energy: -2.058 local terms energy: -186.170589 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 1.892 (S_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: 367 Temperature: 1.000000 Total energy: -608.053226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.053226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.672663 (E_RNA) where: Base-Base interactions energy: -427.653 where: short stacking energy: -173.524 Base-Backbone interact. energy: -0.950 local terms energy: -180.069188 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -607.578270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.578270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.079279 (E_RNA) where: Base-Base interactions energy: -438.197 where: short stacking energy: -167.311 Base-Backbone interact. energy: -1.784 local terms energy: -172.098372 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 4.501 (S_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: 367 Temperature: 1.100000 Total energy: -557.633768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.633768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.779439 (E_RNA) where: Base-Base interactions energy: -381.467 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.505 local terms energy: -176.807670 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -515.276349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.276349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.132312 (E_RNA) where: Base-Base interactions energy: -356.847 where: short stacking energy: -140.649 Base-Backbone interact. energy: -0.505 local terms energy: -160.780270 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -520.744419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.744419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.566134 (E_RNA) where: Base-Base interactions energy: -367.223 where: short stacking energy: -151.462 Base-Backbone interact. energy: -0.508 local terms energy: -154.835519 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 1.822 (S_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: 367 Temperature: 1.250000 Total energy: -538.805367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.805367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.351663 (E_RNA) where: Base-Base interactions energy: -379.656 where: short stacking energy: -154.167 Base-Backbone interact. energy: -0.954 local terms energy: -160.741868 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 2.546 (S_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: 367 Temperature: 1.300000 Total energy: -495.209867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.209867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.425823 (E_RNA) where: Base-Base interactions energy: -364.754 where: short stacking energy: -146.969 Base-Backbone interact. energy: 0.281 local terms energy: -133.952540 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -507.519818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.519818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.854546 (E_RNA) where: Base-Base interactions energy: -383.042 where: short stacking energy: -148.718 Base-Backbone interact. energy: -0.115 local terms energy: -125.697312 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -27.809 Dist. restrs. and SS energy: 1.335 (S_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: 368 Temperature: 0.900000 Total energy: -661.686991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.686991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.913770 (E_RNA) where: Base-Base interactions energy: -482.055 where: short stacking energy: -183.273 Base-Backbone interact. energy: 1.793 local terms energy: -181.651498 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -624.420285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.420285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.492656 (E_RNA) where: Base-Base interactions energy: -443.464 where: short stacking energy: -175.961 Base-Backbone interact. energy: 1.153 local terms energy: -185.181169 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 3.072 (S_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: 368 Temperature: 1.000000 Total energy: -627.281965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.281965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.841740 (E_RNA) where: Base-Base interactions energy: -448.219 where: short stacking energy: -158.593 Base-Backbone interact. energy: -1.112 local terms energy: -178.510182 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 0.560 (S_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: 368 Temperature: 1.050000 Total energy: -579.277916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.277916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.839935 (E_RNA) where: Base-Base interactions energy: -414.106 where: short stacking energy: -168.163 Base-Backbone interact. energy: -1.109 local terms energy: -164.624834 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.562 (S_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: 368 Temperature: 1.100000 Total energy: -571.099960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.099960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.582223 (E_RNA) where: Base-Base interactions energy: -405.513 where: short stacking energy: -142.719 Base-Backbone interact. energy: -0.554 local terms energy: -166.514544 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -507.650148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.650148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.159849 (E_RNA) where: Base-Base interactions energy: -371.175 where: short stacking energy: -146.627 Base-Backbone interact. energy: -2.087 local terms energy: -139.897681 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -529.798051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.798051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.006008 (E_RNA) where: Base-Base interactions energy: -373.880 where: short stacking energy: -148.345 Base-Backbone interact. energy: 1.248 local terms energy: -159.374263 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -514.488713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.488713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.018462 (E_RNA) where: Base-Base interactions energy: -357.666 where: short stacking energy: -149.491 Base-Backbone interact. energy: -1.239 local terms energy: -159.113737 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -511.660405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.660405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.126395 (E_RNA) where: Base-Base interactions energy: -354.002 where: short stacking energy: -131.164 Base-Backbone interact. energy: -1.765 local terms energy: -157.359080 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -447.584487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.584487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.978823 (E_RNA) where: Base-Base interactions energy: -324.565 where: short stacking energy: -123.076 Base-Backbone interact. energy: 6.073 local terms energy: -137.487087 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: 8.394 (S_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: 369 Temperature: 0.900000 Total energy: -664.857915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.857915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.128647 (E_RNA) where: Base-Base interactions energy: -482.389 where: short stacking energy: -180.794 Base-Backbone interact. energy: 4.202 local terms energy: -186.941682 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -644.015590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.015590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.385353 (E_RNA) where: Base-Base interactions energy: -481.031 where: short stacking energy: -178.357 Base-Backbone interact. energy: 1.236 local terms energy: -164.589778 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 0.370 (S_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: 369 Temperature: 1.000000 Total energy: -605.074553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.074553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.621144 (E_RNA) where: Base-Base interactions energy: -431.212 where: short stacking energy: -149.088 Base-Backbone interact. energy: -0.466 local terms energy: -176.942864 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -573.304202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.304202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.015519 (E_RNA) where: Base-Base interactions energy: -413.974 where: short stacking energy: -172.446 Base-Backbone interact. energy: -1.087 local terms energy: -159.954937 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -552.372632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.372632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.750479 (E_RNA) where: Base-Base interactions energy: -397.028 where: short stacking energy: -153.224 Base-Backbone interact. energy: -1.121 local terms energy: -155.601506 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -576.001967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.001967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.302455 (E_RNA) where: Base-Base interactions energy: -412.705 where: short stacking energy: -161.749 Base-Backbone interact. energy: -1.537 local terms energy: -164.060387 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 2.300 (S_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: 369 Temperature: 1.200000 Total energy: -513.483695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.483695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.728544 (E_RNA) where: Base-Base interactions energy: -360.847 where: short stacking energy: -152.906 Base-Backbone interact. energy: 1.426 local terms energy: -164.306853 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 10.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -508.681208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.681208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.465138 (E_RNA) where: Base-Base interactions energy: -349.275 where: short stacking energy: -141.466 Base-Backbone interact. energy: 3.025 local terms energy: -165.214536 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -485.327380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.327380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.656589 (E_RNA) where: Base-Base interactions energy: -351.793 where: short stacking energy: -130.469 Base-Backbone interact. energy: 0.078 local terms energy: -137.941420 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -34.449 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -429.443009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.443009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.071122 (E_RNA) where: Base-Base interactions energy: -306.557 where: short stacking energy: -127.750 Base-Backbone interact. energy: -0.374 local terms energy: -144.140471 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -30.419 Dist. restrs. and SS energy: 21.628 (S_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: 370 Temperature: 0.900000 Total energy: -642.793278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.793278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.423459 (E_RNA) where: Base-Base interactions energy: -473.604 where: short stacking energy: -172.629 Base-Backbone interact. energy: -0.669 local terms energy: -169.151056 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -648.028101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.028101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.237354 (E_RNA) where: Base-Base interactions energy: -467.692 where: short stacking energy: -178.502 Base-Backbone interact. energy: -2.159 local terms energy: -178.386836 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -591.959896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.959896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.790486 (E_RNA) where: Base-Base interactions energy: -422.489 where: short stacking energy: -153.979 Base-Backbone interact. energy: -0.609 local terms energy: -169.692104 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 0.831 (S_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: 370 Temperature: 1.050000 Total energy: -584.733734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.733734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.047546 (E_RNA) where: Base-Base interactions energy: -420.550 where: short stacking energy: -178.976 Base-Backbone interact. energy: -0.141 local terms energy: -166.356441 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 2.314 (S_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: 370 Temperature: 1.100000 Total energy: -566.355414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.355414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.646203 (E_RNA) where: Base-Base interactions energy: -397.138 where: short stacking energy: -155.481 Base-Backbone interact. energy: -0.110 local terms energy: -171.398389 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -562.346570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.346570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.357298 (E_RNA) where: Base-Base interactions energy: -403.442 where: short stacking energy: -152.001 Base-Backbone interact. energy: -0.293 local terms energy: -160.622339 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 2.011 (S_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: -515.830838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.830838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.165916 (E_RNA) where: Base-Base interactions energy: -371.797 where: short stacking energy: -142.202 Base-Backbone interact. energy: -0.824 local terms energy: -147.544171 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -519.651081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.651081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.008343 (E_RNA) where: Base-Base interactions energy: -355.458 where: short stacking energy: -140.074 Base-Backbone interact. energy: -0.109 local terms energy: -169.441431 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 5.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -498.582052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.582052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.074195 (E_RNA) where: Base-Base interactions energy: -348.224 where: short stacking energy: -142.141 Base-Backbone interact. energy: -0.768 local terms energy: -153.082501 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -34.872 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -414.915308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.915308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.224677 (E_RNA) where: Base-Base interactions energy: -311.303 where: short stacking energy: -125.549 Base-Backbone interact. energy: 1.485 local terms energy: -121.406938 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -26.926 Dist. restrs. and SS energy: 16.309 (S_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: 371 Temperature: 0.900000 Total energy: -644.566135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.566135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.284017 (E_RNA) where: Base-Base interactions energy: -463.742 where: short stacking energy: -178.246 Base-Backbone interact. energy: -2.872 local terms energy: -179.670550 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -635.827745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.827745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.707156 (E_RNA) where: Base-Base interactions energy: -464.995 where: short stacking energy: -186.680 Base-Backbone interact. energy: 4.619 local terms energy: -176.331538 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -587.575362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.575362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.638040 (E_RNA) where: Base-Base interactions energy: -410.721 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.921 local terms energy: -176.995709 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -581.918580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.918580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.572320 (E_RNA) where: Base-Base interactions energy: -420.937 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.725 local terms energy: -161.909993 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -561.639225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.639225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.816614 (E_RNA) where: Base-Base interactions energy: -398.008 where: short stacking energy: -160.050 Base-Backbone interact. energy: -0.855 local terms energy: -165.953550 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -549.547694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.547694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.695247 (E_RNA) where: Base-Base interactions energy: -388.074 where: short stacking energy: -148.099 Base-Backbone interact. energy: -1.037 local terms energy: -161.584872 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 1.148 (S_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: 371 Temperature: 1.200000 Total energy: -524.017748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.017748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.821281 (E_RNA) where: Base-Base interactions energy: -383.296 where: short stacking energy: -138.606 Base-Backbone interact. energy: -0.629 local terms energy: -143.895935 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -30.054 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -504.850872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.850872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.510361 (E_RNA) where: Base-Base interactions energy: -366.901 where: short stacking energy: -146.377 Base-Backbone interact. energy: 0.254 local terms energy: -140.863267 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -30.584 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. 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: -488.318154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.318154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.080654 (E_RNA) where: Base-Base interactions energy: -350.398 where: short stacking energy: -147.604 Base-Backbone interact. energy: 2.053 local terms energy: -143.735118 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -36.285 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -464.649690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.649690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.652947 (E_RNA) where: Base-Base interactions energy: -337.504 where: short stacking energy: -128.312 Base-Backbone interact. energy: -0.382 local terms energy: -133.766771 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -651.207852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.207852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.186855 (E_RNA) where: Base-Base interactions energy: -476.431 where: short stacking energy: -179.236 Base-Backbone interact. energy: 5.271 local terms energy: -184.026853 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -646.230020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.230020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.821652 (E_RNA) where: Base-Base interactions energy: -468.699 where: short stacking energy: -175.137 Base-Backbone interact. energy: 1.339 local terms energy: -179.462244 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -580.510243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.510243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.343907 (E_RNA) where: Base-Base interactions energy: -412.028 where: short stacking energy: -166.571 Base-Backbone interact. energy: -1.211 local terms energy: -168.104932 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -590.491887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.491887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.429317 (E_RNA) where: Base-Base interactions energy: -405.217 where: short stacking energy: -163.084 Base-Backbone interact. energy: -1.015 local terms energy: -186.196822 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -587.354707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.354707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.262850 (E_RNA) where: Base-Base interactions energy: -419.303 where: short stacking energy: -156.856 Base-Backbone interact. energy: 0.040 local terms energy: -169.000065 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -537.004643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.004643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.606286 (E_RNA) where: Base-Base interactions energy: -384.596 where: short stacking energy: -138.649 Base-Backbone interact. energy: 0.782 local terms energy: -154.793172 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -28.307 Dist. restrs. and SS energy: 1.602 (S_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: 372 Temperature: 1.200000 Total energy: -526.518799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.518799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.167579 (E_RNA) where: Base-Base interactions energy: -376.231 where: short stacking energy: -142.686 Base-Backbone interact. energy: -1.325 local terms energy: -150.611777 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -518.794053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.794053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.576359 (E_RNA) where: Base-Base interactions energy: -372.950 where: short stacking energy: -148.823 Base-Backbone interact. energy: -1.073 local terms energy: -146.553032 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -498.070757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.070757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.901907 (E_RNA) where: Base-Base interactions energy: -350.503 where: short stacking energy: -144.368 Base-Backbone interact. energy: -1.185 local terms energy: -153.213641 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 6.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -463.415079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.415079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.440650 (E_RNA) where: Base-Base interactions energy: -331.579 where: short stacking energy: -123.272 Base-Backbone interact. energy: -0.688 local terms energy: -141.173814 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 10.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -638.019830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.019830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.629875 (E_RNA) where: Base-Base interactions energy: -445.352 where: short stacking energy: -165.545 Base-Backbone interact. energy: -1.133 local terms energy: -195.144743 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -633.169746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.169746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.797147 (E_RNA) where: Base-Base interactions energy: -459.200 where: short stacking energy: -161.989 Base-Backbone interact. energy: -1.169 local terms energy: -173.427276 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -594.912264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.912264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.600245 (E_RNA) where: Base-Base interactions energy: -408.817 where: short stacking energy: -152.708 Base-Backbone interact. energy: -0.145 local terms energy: -186.638126 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 0.688 (S_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: 373 Temperature: 1.050000 Total energy: -595.686194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.686194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.724598 (E_RNA) where: Base-Base interactions energy: -415.667 where: short stacking energy: -158.387 Base-Backbone interact. energy: -2.628 local terms energy: -178.429346 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 1.038 (S_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: 373 Temperature: 1.100000 Total energy: -552.906404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.906404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.950902 (E_RNA) where: Base-Base interactions energy: -389.512 where: short stacking energy: -151.040 Base-Backbone interact. energy: 2.088 local terms energy: -170.526572 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -537.058737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.058737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.431179 (E_RNA) where: Base-Base interactions energy: -388.712 where: short stacking energy: -150.099 Base-Backbone interact. energy: -0.674 local terms energy: -149.044561 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 1.372 (S_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: -516.136411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.136411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.097317 (E_RNA) where: Base-Base interactions energy: -361.687 where: short stacking energy: -134.134 Base-Backbone interact. energy: -1.502 local terms energy: -153.908146 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -529.385359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.385359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.587498 (E_RNA) where: Base-Base interactions energy: -375.414 where: short stacking energy: -148.329 Base-Backbone interact. energy: 3.160 local terms energy: -159.332873 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -512.074957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.074957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.541036 (E_RNA) where: Base-Base interactions energy: -363.717 where: short stacking energy: -142.252 Base-Backbone interact. energy: 0.036 local terms energy: -153.859565 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -462.910852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.910852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.039004 (E_RNA) where: Base-Base interactions energy: -341.097 where: short stacking energy: -126.668 Base-Backbone interact. energy: 3.507 local terms energy: -131.449027 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: 6.128 (S_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: 374 Temperature: 0.900000 Total energy: -646.085929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.085929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.221841 (E_RNA) where: Base-Base interactions energy: -459.683 where: short stacking energy: -164.820 Base-Backbone interact. energy: -1.139 local terms energy: -185.399748 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -625.508309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.508309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.801459 (E_RNA) where: Base-Base interactions energy: -448.232 where: short stacking energy: -171.599 Base-Backbone interact. energy: -0.872 local terms energy: -183.697526 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -595.873599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.873599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.197998 (E_RNA) where: Base-Base interactions energy: -417.756 where: short stacking energy: -170.492 Base-Backbone interact. energy: -1.058 local terms energy: -177.383450 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -571.361104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.361104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.979761 (E_RNA) where: Base-Base interactions energy: -412.755 where: short stacking energy: -157.719 Base-Backbone interact. energy: -0.572 local terms energy: -159.652641 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 1.619 (S_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: 374 Temperature: 1.100000 Total energy: -568.393305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.393305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.669723 (E_RNA) where: Base-Base interactions energy: -397.095 where: short stacking energy: -150.626 Base-Backbone interact. energy: -2.123 local terms energy: -171.452081 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -535.988274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.988274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.735532 (E_RNA) where: Base-Base interactions energy: -373.189 where: short stacking energy: -141.862 Base-Backbone interact. energy: -0.744 local terms energy: -163.802988 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 1.747 (S_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: 374 Temperature: 1.200000 Total energy: -542.119401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.119401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.103347 (E_RNA) where: Base-Base interactions energy: -394.838 where: short stacking energy: -151.424 Base-Backbone interact. energy: -0.386 local terms energy: -150.879354 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -505.433974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.433974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.751462 (E_RNA) where: Base-Base interactions energy: -362.383 where: short stacking energy: -146.084 Base-Backbone interact. energy: -0.089 local terms energy: -145.279593 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -535.156307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.156307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.171996 (E_RNA) where: Base-Base interactions energy: -386.737 where: short stacking energy: -147.929 Base-Backbone interact. energy: 0.771 local terms energy: -151.205874 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. 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: -504.540964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.540964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.511182 (E_RNA) where: Base-Base interactions energy: -367.817 where: short stacking energy: -149.834 Base-Backbone interact. energy: -0.785 local terms energy: -136.909125 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 0.970 (S_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: 375 Temperature: 0.900000 Total energy: -662.748118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.748118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.543178 (E_RNA) where: Base-Base interactions energy: -480.887 where: short stacking energy: -171.907 Base-Backbone interact. energy: -1.498 local terms energy: -181.158412 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -639.979521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.979521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.451650 (E_RNA) where: Base-Base interactions energy: -457.174 where: short stacking energy: -174.650 Base-Backbone interact. energy: -2.392 local terms energy: -185.885255 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -586.300865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.300865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.037769 (E_RNA) where: Base-Base interactions energy: -412.236 where: short stacking energy: -178.513 Base-Backbone interact. energy: -0.480 local terms energy: -174.321960 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -583.717020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.717020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.102031 (E_RNA) where: Base-Base interactions energy: -419.917 where: short stacking energy: -164.057 Base-Backbone interact. energy: -1.242 local terms energy: -162.942926 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 0.385 (S_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: 375 Temperature: 1.100000 Total energy: -566.041874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.041874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.018012 (E_RNA) where: Base-Base interactions energy: -416.484 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.480 local terms energy: -151.054219 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 1.976 (S_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: 375 Temperature: 1.150000 Total energy: -556.511623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.511623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.448431 (E_RNA) where: Base-Base interactions energy: -395.842 where: short stacking energy: -154.910 Base-Backbone interact. energy: -1.232 local terms energy: -162.374594 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -537.661473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.661473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.892797 (E_RNA) where: Base-Base interactions energy: -380.448 where: short stacking energy: -141.206 Base-Backbone interact. energy: 0.118 local terms energy: -158.563029 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 1.231 (S_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: 375 Temperature: 1.250000 Total energy: -510.266448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.266448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.736718 (E_RNA) where: Base-Base interactions energy: -357.014 where: short stacking energy: -144.204 Base-Backbone interact. energy: -1.118 local terms energy: -153.604968 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -487.685483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.685483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.154351 (E_RNA) where: Base-Base interactions energy: -358.487 where: short stacking energy: -141.747 Base-Backbone interact. energy: -0.566 local terms energy: -132.102281 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -29.603 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. 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: -454.068651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.068651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.518428 (E_RNA) where: Base-Base interactions energy: -321.416 where: short stacking energy: -110.410 Base-Backbone interact. energy: -0.891 local terms energy: -134.210750 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -25.311 Dist. restrs. and SS energy: 2.450 (S_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: 376 Temperature: 0.900000 Total energy: -656.925803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.925803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.802133 (E_RNA) where: Base-Base interactions energy: -485.017 where: short stacking energy: -178.986 Base-Backbone interact. energy: 0.743 local terms energy: -173.528982 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -639.529338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.529338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.415361 (E_RNA) where: Base-Base interactions energy: -469.188 where: short stacking energy: -185.615 Base-Backbone interact. energy: -1.149 local terms energy: -170.077750 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.886 (S_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: -594.688212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.688212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.383525 (E_RNA) where: Base-Base interactions energy: -420.540 where: short stacking energy: -165.094 Base-Backbone interact. energy: -2.210 local terms energy: -174.633078 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -580.859926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.859926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.882440 (E_RNA) where: Base-Base interactions energy: -412.173 where: short stacking energy: -172.124 Base-Backbone interact. energy: -1.249 local terms energy: -168.460385 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 1.023 (S_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: 376 Temperature: 1.100000 Total energy: -556.132766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.132766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.363980 (E_RNA) where: Base-Base interactions energy: -404.617 where: short stacking energy: -160.827 Base-Backbone interact. energy: -1.051 local terms energy: -151.695945 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 1.231 (S_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: 376 Temperature: 1.150000 Total energy: -534.444354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.444354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.916933 (E_RNA) where: Base-Base interactions energy: -384.944 where: short stacking energy: -145.085 Base-Backbone interact. energy: -2.800 local terms energy: -149.173062 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 2.473 (S_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: 376 Temperature: 1.200000 Total energy: -521.658767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.658767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.841275 (E_RNA) where: Base-Base interactions energy: -375.671 where: short stacking energy: -143.903 Base-Backbone interact. energy: -0.328 local terms energy: -146.842308 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: 1.183 (S_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: 376 Temperature: 1.250000 Total energy: -533.089742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.089742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.888651 (E_RNA) where: Base-Base interactions energy: -379.467 where: short stacking energy: -153.016 Base-Backbone interact. energy: 6.953 local terms energy: -164.375377 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -497.553470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.553470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.872855 (E_RNA) where: Base-Base interactions energy: -362.840 where: short stacking energy: -141.701 Base-Backbone interact. energy: -0.453 local terms energy: -135.579222 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -481.913629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.913629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.839087 (E_RNA) where: Base-Base interactions energy: -363.484 where: short stacking energy: -135.913 Base-Backbone interact. energy: -1.548 local terms energy: -117.806928 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 0.925 (S_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: 377 Temperature: 0.900000 Total energy: -654.893798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.893798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.515075 (E_RNA) where: Base-Base interactions energy: -475.815 where: short stacking energy: -173.202 Base-Backbone interact. energy: -1.500 local terms energy: -178.199970 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.621 (S_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: -625.229212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.229212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.266264 (E_RNA) where: Base-Base interactions energy: -445.034 where: short stacking energy: -170.121 Base-Backbone interact. energy: -2.060 local terms energy: -179.172229 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 1.037 (S_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: 377 Temperature: 1.000000 Total energy: -620.759269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.759269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.298410 (E_RNA) where: Base-Base interactions energy: -447.096 where: short stacking energy: -168.399 Base-Backbone interact. energy: 4.704 local terms energy: -178.906752 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -579.976786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.976786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.210217 (E_RNA) where: Base-Base interactions energy: -400.797 where: short stacking energy: -160.686 Base-Backbone interact. energy: -1.363 local terms energy: -183.050072 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -565.266169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.266169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.732120 (E_RNA) where: Base-Base interactions energy: -396.676 where: short stacking energy: -158.328 Base-Backbone interact. energy: 0.876 local terms energy: -170.932418 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 1.466 (S_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: 377 Temperature: 1.150000 Total energy: -543.193026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.193026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.527279 (E_RNA) where: Base-Base interactions energy: -391.786 where: short stacking energy: -158.595 Base-Backbone interact. energy: -0.480 local terms energy: -152.261784 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 1.334 (S_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: 377 Temperature: 1.200000 Total energy: -557.694909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.694909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.382575 (E_RNA) where: Base-Base interactions energy: -398.876 where: short stacking energy: -156.240 Base-Backbone interact. energy: -0.094 local terms energy: -160.412685 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -508.933193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.933193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.524420 (E_RNA) where: Base-Base interactions energy: -353.472 where: short stacking energy: -132.126 Base-Backbone interact. energy: -0.712 local terms energy: -158.340548 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -500.707841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.707841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.565819 (E_RNA) where: Base-Base interactions energy: -364.539 where: short stacking energy: -138.472 Base-Backbone interact. energy: 1.447 local terms energy: -139.474363 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -479.328302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.328302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.547873 (E_RNA) where: Base-Base interactions energy: -347.130 where: short stacking energy: -128.091 Base-Backbone interact. energy: 0.108 local terms energy: -134.525924 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 2.220 (S_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: -631.121083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.121083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.704083 (E_RNA) where: Base-Base interactions energy: -446.692 where: short stacking energy: -178.966 Base-Backbone interact. energy: -1.051 local terms energy: -183.961199 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -625.296331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.296331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.714890 (E_RNA) where: Base-Base interactions energy: -450.878 where: short stacking energy: -168.970 Base-Backbone interact. energy: -1.305 local terms energy: -173.532282 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -599.736340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.736340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.762765 (E_RNA) where: Base-Base interactions energy: -421.302 where: short stacking energy: -166.950 Base-Backbone interact. energy: -1.500 local terms energy: -180.960833 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -612.176359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.176359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.743174 (E_RNA) where: Base-Base interactions energy: -430.780 where: short stacking energy: -172.878 Base-Backbone interact. energy: -0.490 local terms energy: -183.473416 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 2.567 (S_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: 378 Temperature: 1.100000 Total energy: -551.185178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.185178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.250588 (E_RNA) where: Base-Base interactions energy: -393.028 where: short stacking energy: -153.135 Base-Backbone interact. energy: -1.210 local terms energy: -158.011829 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 1.065 (S_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: 378 Temperature: 1.150000 Total energy: -549.464005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.464005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.311816 (E_RNA) where: Base-Base interactions energy: -384.929 where: short stacking energy: -157.814 Base-Backbone interact. energy: -0.152 local terms energy: -165.231104 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: 0.848 (S_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: 378 Temperature: 1.200000 Total energy: -554.243446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.243446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.969209 (E_RNA) where: Base-Base interactions energy: -398.762 where: short stacking energy: -149.786 Base-Backbone interact. energy: -1.061 local terms energy: -158.146402 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -517.503658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.503658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.444312 (E_RNA) where: Base-Base interactions energy: -366.780 where: short stacking energy: -148.285 Base-Backbone interact. energy: -1.149 local terms energy: -153.515460 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -498.676889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.676889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.308837 (E_RNA) where: Base-Base interactions energy: -343.600 where: short stacking energy: -142.977 Base-Backbone interact. energy: -0.303 local terms energy: -156.405875 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -34.322 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -486.776059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.776059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.177025 (E_RNA) where: Base-Base interactions energy: -348.013 where: short stacking energy: -139.536 Base-Backbone interact. energy: -0.821 local terms energy: -141.343544 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -30.355 Dist. restrs. and SS energy: 3.401 (S_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: -627.807446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.807446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.613527 (E_RNA) where: Base-Base interactions energy: -447.830 where: short stacking energy: -175.536 Base-Backbone interact. energy: -0.920 local terms energy: -179.863169 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -637.951021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.951021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.646400 (E_RNA) where: Base-Base interactions energy: -454.523 where: short stacking energy: -173.434 Base-Backbone interact. energy: 0.698 local terms energy: -184.821390 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -593.832214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.832214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.703641 (E_RNA) where: Base-Base interactions energy: -413.115 where: short stacking energy: -150.722 Base-Backbone interact. energy: -0.103 local terms energy: -182.485820 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -553.843115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.843115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.721854 (E_RNA) where: Base-Base interactions energy: -393.070 where: short stacking energy: -149.495 Base-Backbone interact. energy: -1.342 local terms energy: -162.309722 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. 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: -594.167042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.167042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.907372 (E_RNA) where: Base-Base interactions energy: -422.534 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.423 local terms energy: -171.951214 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 0.740 (S_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: 379 Temperature: 1.150000 Total energy: -558.249220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.249220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.311184 (E_RNA) where: Base-Base interactions energy: -399.397 where: short stacking energy: -154.072 Base-Backbone interact. energy: -0.962 local terms energy: -158.952869 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -532.346810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.346810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.591581 (E_RNA) where: Base-Base interactions energy: -377.402 where: short stacking energy: -147.634 Base-Backbone interact. energy: 0.632 local terms energy: -156.821615 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -513.551905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.551905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.629880 (E_RNA) where: Base-Base interactions energy: -362.088 where: short stacking energy: -142.065 Base-Backbone interact. energy: -0.748 local terms energy: -154.794399 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -502.908589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.908589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.660045 (E_RNA) where: Base-Base interactions energy: -357.075 where: short stacking energy: -141.811 Base-Backbone interact. energy: -2.253 local terms energy: -146.332586 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -485.686332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.686332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.804697 (E_RNA) where: Base-Base interactions energy: -340.040 where: short stacking energy: -132.861 Base-Backbone interact. energy: -0.120 local terms energy: -147.643882 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -30.179 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -642.264473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.264473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.694177 (E_RNA) where: Base-Base interactions energy: -474.848 where: short stacking energy: -170.953 Base-Backbone interact. energy: -2.507 local terms energy: -165.339054 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 0.430 (S_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: -641.078416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.078416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.507721 (E_RNA) where: Base-Base interactions energy: -453.717 where: short stacking energy: -186.578 Base-Backbone interact. energy: -0.608 local terms energy: -187.182782 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -602.875473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.875473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.341491 (E_RNA) where: Base-Base interactions energy: -429.216 where: short stacking energy: -177.251 Base-Backbone interact. energy: -0.936 local terms energy: -179.189733 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -562.528828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.528828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.560407 (E_RNA) where: Base-Base interactions energy: -384.785 where: short stacking energy: -155.194 Base-Backbone interact. energy: 0.543 local terms energy: -179.318134 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -581.220570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.220570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.686513 (E_RNA) where: Base-Base interactions energy: -418.653 where: short stacking energy: -155.560 Base-Backbone interact. energy: 0.145 local terms energy: -165.179009 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -566.584982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.584982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.426299 (E_RNA) where: Base-Base interactions energy: -415.823 where: short stacking energy: -156.042 Base-Backbone interact. energy: -0.571 local terms energy: -151.032052 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.841 (S_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: 380 Temperature: 1.200000 Total energy: -545.073204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.073204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.475721 (E_RNA) where: Base-Base interactions energy: -383.246 where: short stacking energy: -150.243 Base-Backbone interact. energy: 2.118 local terms energy: -165.347544 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -516.451389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.451389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.336148 (E_RNA) where: Base-Base interactions energy: -370.975 where: short stacking energy: -135.872 Base-Backbone interact. energy: -0.570 local terms energy: -145.791039 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -519.238492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.238492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.078900 (E_RNA) where: Base-Base interactions energy: -365.293 where: short stacking energy: -132.748 Base-Backbone interact. energy: -0.734 local terms energy: -154.051674 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -28.286 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -474.488458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.488458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.411286 (E_RNA) where: Base-Base interactions energy: -339.380 where: short stacking energy: -127.833 Base-Backbone interact. energy: -0.768 local terms energy: -137.263795 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -25.403 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -642.375503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.375503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.009271 (E_RNA) where: Base-Base interactions energy: -460.198 where: short stacking energy: -171.984 Base-Backbone interact. energy: -0.069 local terms energy: -185.741684 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 3.634 (S_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: 381 Temperature: 0.950000 Total energy: -647.731988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.731988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.010173 (E_RNA) where: Base-Base interactions energy: -465.727 where: short stacking energy: -180.639 Base-Backbone interact. energy: -0.927 local terms energy: -181.355440 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -602.605905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.605905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.205936 (E_RNA) where: Base-Base interactions energy: -424.171 where: short stacking energy: -174.617 Base-Backbone interact. energy: 0.421 local terms energy: -185.455335 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 6.600 (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: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -576.112045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.112045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.819359 (E_RNA) where: Base-Base interactions energy: -404.745 where: short stacking energy: -169.432 Base-Backbone interact. energy: 0.433 local terms energy: -172.507518 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -581.370096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.370096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.360853 (E_RNA) where: Base-Base interactions energy: -417.261 where: short stacking energy: -163.951 Base-Backbone interact. energy: 0.756 local terms energy: -165.855970 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 0.991 (S_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: 381 Temperature: 1.150000 Total energy: -559.292706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.292706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.287093 (E_RNA) where: Base-Base interactions energy: -395.622 where: short stacking energy: -167.529 Base-Backbone interact. energy: -1.325 local terms energy: -163.339498 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -526.696238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.696238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.479618 (E_RNA) where: Base-Base interactions energy: -383.751 where: short stacking energy: -144.648 Base-Backbone interact. energy: -0.858 local terms energy: -143.870174 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -530.919431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.919431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.041339 (E_RNA) where: Base-Base interactions energy: -382.883 where: short stacking energy: -147.600 Base-Backbone interact. energy: -0.590 local terms energy: -151.568195 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -475.773221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.773221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.492153 (E_RNA) where: Base-Base interactions energy: -349.255 where: short stacking energy: -123.223 Base-Backbone interact. energy: -1.800 local terms energy: -127.436705 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -468.156726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.156726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.587269 (E_RNA) where: Base-Base interactions energy: -334.076 where: short stacking energy: -120.598 Base-Backbone interact. energy: -0.438 local terms energy: -135.073174 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -27.550 Dist. restrs. and SS energy: 1.431 (S_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: 382 Temperature: 0.900000 Total energy: -653.457047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.457047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.236773 (E_RNA) where: Base-Base interactions energy: -467.004 where: short stacking energy: -183.537 Base-Backbone interact. energy: -1.587 local terms energy: -189.645612 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 4.780 (S_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: 382 Temperature: 0.950000 Total energy: -640.578134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.578134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.037846 (E_RNA) where: Base-Base interactions energy: -465.920 where: short stacking energy: -177.856 Base-Backbone interact. energy: -2.085 local terms energy: -173.032842 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -41.399 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -590.524685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.524685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.976597 (E_RNA) where: Base-Base interactions energy: -428.477 where: short stacking energy: -173.204 Base-Backbone interact. energy: -0.326 local terms energy: -166.174004 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -575.658565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.658565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.797515 (E_RNA) where: Base-Base interactions energy: -400.348 where: short stacking energy: -155.941 Base-Backbone interact. energy: -2.233 local terms energy: -174.216138 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 1.139 (S_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: 382 Temperature: 1.100000 Total energy: -556.993486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.993486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.421767 (E_RNA) where: Base-Base interactions energy: -385.508 where: short stacking energy: -157.768 Base-Backbone interact. energy: 1.998 local terms energy: -174.911710 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -557.171037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.171037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.066828 (E_RNA) where: Base-Base interactions energy: -398.007 where: short stacking energy: -165.065 Base-Backbone interact. energy: -1.569 local terms energy: -162.490865 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -517.602860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.602860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.623628 (E_RNA) where: Base-Base interactions energy: -367.453 where: short stacking energy: -136.048 Base-Backbone interact. energy: -0.233 local terms energy: -150.937423 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 1.021 (S_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: 382 Temperature: 1.250000 Total energy: -516.621614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.621614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.826549 (E_RNA) where: Base-Base interactions energy: -370.996 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.312 local terms energy: -146.519102 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -465.774895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.774895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.240095 (E_RNA) where: Base-Base interactions energy: -330.403 where: short stacking energy: -138.332 Base-Backbone interact. energy: -0.541 local terms energy: -141.296140 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -28.364 Dist. restrs. and SS energy: 6.465 (S_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: 382 Temperature: 1.350000 Total energy: -469.898910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.898910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.400591 (E_RNA) where: Base-Base interactions energy: -316.871 where: short stacking energy: -123.632 Base-Backbone interact. energy: -0.805 local terms energy: -155.725244 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 3.502 (S_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: 383 Temperature: 0.900000 Total energy: -640.062307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.062307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.061063 (E_RNA) where: Base-Base interactions energy: -462.277 where: short stacking energy: -179.796 Base-Backbone interact. energy: -0.715 local terms energy: -181.068804 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 3.999 (S_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: -622.525711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.525711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.767143 (E_RNA) where: Base-Base interactions energy: -447.146 where: short stacking energy: -172.218 Base-Backbone interact. energy: 4.424 local terms energy: -181.045319 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -598.436089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.436089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.287856 (E_RNA) where: Base-Base interactions energy: -427.379 where: short stacking energy: -175.297 Base-Backbone interact. energy: -1.320 local terms energy: -174.589203 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -589.647085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.647085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.575508 (E_RNA) where: Base-Base interactions energy: -422.475 where: short stacking energy: -165.941 Base-Backbone interact. energy: 2.684 local terms energy: -170.784636 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.928 (S_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: 383 Temperature: 1.100000 Total energy: -562.722617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.722617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.556771 (E_RNA) where: Base-Base interactions energy: -405.108 where: short stacking energy: -153.966 Base-Backbone interact. energy: -0.464 local terms energy: -157.985176 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -569.683431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.683431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.337185 (E_RNA) where: Base-Base interactions energy: -405.687 where: short stacking energy: -155.007 Base-Backbone interact. energy: -2.071 local terms energy: -163.579699 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -538.209318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.209318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.470189 (E_RNA) where: Base-Base interactions energy: -385.672 where: short stacking energy: -150.028 Base-Backbone interact. energy: 0.073 local terms energy: -156.871037 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 4.261 (S_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: 383 Temperature: 1.250000 Total energy: -518.333199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.333199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.603436 (E_RNA) where: Base-Base interactions energy: -359.988 where: short stacking energy: -146.756 Base-Backbone interact. energy: -0.553 local terms energy: -159.062071 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -482.439339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.439339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.406183 (E_RNA) where: Base-Base interactions energy: -343.840 where: short stacking energy: -146.435 Base-Backbone interact. energy: -0.878 local terms energy: -146.688331 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 8.967 (S_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: 383 Temperature: 1.350000 Total energy: -481.555611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.555611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.074397 (E_RNA) where: Base-Base interactions energy: -343.715 where: short stacking energy: -129.668 Base-Backbone interact. energy: -2.065 local terms energy: -140.294195 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -651.932657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.932657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.073879 (E_RNA) where: Base-Base interactions energy: -470.541 where: short stacking energy: -176.644 Base-Backbone interact. energy: -1.000 local terms energy: -180.533179 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: 0.141 (S_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: -623.344024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.344024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.911682 (E_RNA) where: Base-Base interactions energy: -450.294 where: short stacking energy: -177.770 Base-Backbone interact. energy: -0.950 local terms energy: -172.667519 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -612.529505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.529505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.681478 (E_RNA) where: Base-Base interactions energy: -431.727 where: short stacking energy: -171.510 Base-Backbone interact. energy: -0.059 local terms energy: -181.895878 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 1.152 (S_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: 384 Temperature: 1.050000 Total energy: -590.660629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.660629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.530772 (E_RNA) where: Base-Base interactions energy: -422.990 where: short stacking energy: -183.030 Base-Backbone interact. energy: 3.341 local terms energy: -171.882094 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.870 (S_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: -568.327339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.327339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.317885 (E_RNA) where: Base-Base interactions energy: -400.480 where: short stacking energy: -147.657 Base-Backbone interact. energy: 0.495 local terms energy: -171.332823 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -559.753112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.753112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.665685 (E_RNA) where: Base-Base interactions energy: -392.796 where: short stacking energy: -149.449 Base-Backbone interact. energy: -0.847 local terms energy: -168.022298 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -535.502768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.502768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.481375 (E_RNA) where: Base-Base interactions energy: -380.000 where: short stacking energy: -150.690 Base-Backbone interact. energy: 0.186 local terms energy: -157.667382 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 1.979 (S_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: 384 Temperature: 1.250000 Total energy: -519.783560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.783560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.229695 (E_RNA) where: Base-Base interactions energy: -378.091 where: short stacking energy: -134.801 Base-Backbone interact. energy: -0.260 local terms energy: -142.878307 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -493.244260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.244260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.680465 (E_RNA) where: Base-Base interactions energy: -346.381 where: short stacking energy: -140.135 Base-Backbone interact. energy: -1.505 local terms energy: -147.795095 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -470.760980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.760980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.664744 (E_RNA) where: Base-Base interactions energy: -333.916 where: short stacking energy: -130.395 Base-Backbone interact. energy: 0.052 local terms energy: -141.800926 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -652.150762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.150762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.522333 (E_RNA) where: Base-Base interactions energy: -474.512 where: short stacking energy: -176.787 Base-Backbone interact. energy: 0.504 local terms energy: -179.514411 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -624.312563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.312563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.889346 (E_RNA) where: Base-Base interactions energy: -440.450 where: short stacking energy: -164.897 Base-Backbone interact. energy: 0.060 local terms energy: -184.500130 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 0.577 (S_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: -620.362275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.362275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.794886 (E_RNA) where: Base-Base interactions energy: -436.640 where: short stacking energy: -157.299 Base-Backbone interact. energy: -1.511 local terms energy: -182.643444 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -580.388082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.388082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.196568 (E_RNA) where: Base-Base interactions energy: -422.116 where: short stacking energy: -172.026 Base-Backbone interact. energy: 1.788 local terms energy: -167.868818 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 7.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -584.129708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.129708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.707041 (E_RNA) where: Base-Base interactions energy: -427.075 where: short stacking energy: -155.959 Base-Backbone interact. energy: -2.142 local terms energy: -156.489784 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 1.577 (S_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: -552.212438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.212438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.565706 (E_RNA) where: Base-Base interactions energy: -389.519 where: short stacking energy: -152.297 Base-Backbone interact. energy: -0.355 local terms energy: -164.691204 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. 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: -527.175193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.175193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.020167 (E_RNA) where: Base-Base interactions energy: -369.323 where: short stacking energy: -143.681 Base-Backbone interact. energy: -0.730 local terms energy: -162.966533 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 5.845 (S_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: 385 Temperature: 1.250000 Total energy: -535.623960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.623960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.620136 (E_RNA) where: Base-Base interactions energy: -384.756 where: short stacking energy: -154.042 Base-Backbone interact. energy: -0.137 local terms energy: -153.726898 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -497.861124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.861124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.508037 (E_RNA) where: Base-Base interactions energy: -353.952 where: short stacking energy: -134.055 Base-Backbone interact. energy: 0.267 local terms energy: -147.822722 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -27.680 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -475.884378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.884378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.340397 (E_RNA) where: Base-Base interactions energy: -339.134 where: short stacking energy: -138.266 Base-Backbone interact. energy: 0.282 local terms energy: -146.488525 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 9.456 (S_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: 386 Temperature: 0.900000 Total energy: -660.529207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.529207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.197960 (E_RNA) where: Base-Base interactions energy: -472.809 where: short stacking energy: -181.318 Base-Backbone interact. energy: -0.946 local terms energy: -187.442385 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -616.632182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.632182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.298076 (E_RNA) where: Base-Base interactions energy: -440.838 where: short stacking energy: -174.550 Base-Backbone interact. energy: 0.264 local terms energy: -176.724804 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -595.825564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.825564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.374259 (E_RNA) where: Base-Base interactions energy: -423.111 where: short stacking energy: -171.180 Base-Backbone interact. energy: -0.153 local terms energy: -179.110585 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 6.549 (S_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: 386 Temperature: 1.050000 Total energy: -606.770812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.770812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.073571 (E_RNA) where: Base-Base interactions energy: -430.235 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.886 local terms energy: -176.952273 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 1.303 (S_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: 386 Temperature: 1.100000 Total energy: -568.569090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.569090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.864478 (E_RNA) where: Base-Base interactions energy: -404.878 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.576 local terms energy: -167.410643 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -573.765536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.765536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.336212 (E_RNA) where: Base-Base interactions energy: -400.409 where: short stacking energy: -152.670 Base-Backbone interact. energy: -0.889 local terms energy: -173.038266 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. 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: -518.795425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.795425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.221897 (E_RNA) where: Base-Base interactions energy: -366.677 where: short stacking energy: -143.579 Base-Backbone interact. energy: 0.211 local terms energy: -154.756199 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -539.882866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.882866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.734077 (E_RNA) where: Base-Base interactions energy: -394.500 where: short stacking energy: -148.135 Base-Backbone interact. energy: 0.598 local terms energy: -150.831656 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -507.965906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.965906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.378875 (E_RNA) where: Base-Base interactions energy: -342.710 where: short stacking energy: -137.496 Base-Backbone interact. energy: -1.687 local terms energy: -165.980983 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -476.070704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.070704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.044193 (E_RNA) where: Base-Base interactions energy: -341.655 where: short stacking energy: -129.397 Base-Backbone interact. energy: -0.473 local terms energy: -135.915944 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -28.225 Dist. restrs. and SS energy: 1.973 (S_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: 387 Temperature: 0.900000 Total energy: -658.612987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.612987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.978987 (E_RNA) where: Base-Base interactions energy: -472.548 where: short stacking energy: -174.521 Base-Backbone interact. energy: -1.081 local terms energy: -185.349998 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -622.064861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.064861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.058711 (E_RNA) where: Base-Base interactions energy: -440.827 where: short stacking energy: -172.934 Base-Backbone interact. energy: 2.480 local terms energy: -184.712270 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -587.714846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.714846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.404525 (E_RNA) where: Base-Base interactions energy: -404.321 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.908 local terms energy: -187.176380 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -599.398483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.398483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.298285 (E_RNA) where: Base-Base interactions energy: -434.323 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.099 local terms energy: -165.875537 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 0.900 (S_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: 387 Temperature: 1.100000 Total energy: -566.957616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.957616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.397788 (E_RNA) where: Base-Base interactions energy: -407.780 where: short stacking energy: -165.250 Base-Backbone interact. energy: 0.808 local terms energy: -164.426518 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. 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: -534.243685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.243685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.742199 (E_RNA) where: Base-Base interactions energy: -385.713 where: short stacking energy: -149.632 Base-Backbone interact. energy: -1.036 local terms energy: -150.993267 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 3.499 (S_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: 387 Temperature: 1.200000 Total energy: -565.080608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.080608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.025502 (E_RNA) where: Base-Base interactions energy: -411.424 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.520 local terms energy: -154.082116 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. 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: -529.598313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.598313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.625637 (E_RNA) where: Base-Base interactions energy: -365.612 where: short stacking energy: -136.143 Base-Backbone interact. energy: -0.963 local terms energy: -165.050753 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -512.213810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.213810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.666460 (E_RNA) where: Base-Base interactions energy: -372.919 where: short stacking energy: -139.982 Base-Backbone interact. energy: 1.461 local terms energy: -143.208440 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -472.952380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.952380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.422470 (E_RNA) where: Base-Base interactions energy: -337.615 where: short stacking energy: -121.999 Base-Backbone interact. energy: -1.673 local terms energy: -137.134789 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -650.682643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.682643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.448524 (E_RNA) where: Base-Base interactions energy: -465.146 where: short stacking energy: -182.784 Base-Backbone interact. energy: -1.756 local terms energy: -184.546709 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -619.558801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.558801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.617541 (E_RNA) where: Base-Base interactions energy: -439.436 where: short stacking energy: -174.941 Base-Backbone interact. energy: -1.648 local terms energy: -179.533131 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 1.059 (S_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: -596.817064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.817064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.108161 (E_RNA) where: Base-Base interactions energy: -433.005 where: short stacking energy: -158.240 Base-Backbone interact. energy: -1.159 local terms energy: -162.943288 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -586.096918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.096918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.269040 (E_RNA) where: Base-Base interactions energy: -419.950 where: short stacking energy: -169.831 Base-Backbone interact. energy: -0.631 local terms energy: -168.688329 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 3.172 (S_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: 388 Temperature: 1.100000 Total energy: -574.750382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.750382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.718509 (E_RNA) where: Base-Base interactions energy: -419.181 where: short stacking energy: -165.052 Base-Backbone interact. energy: -1.673 local terms energy: -154.864446 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -517.437963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.437963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.669853 (E_RNA) where: Base-Base interactions energy: -371.581 where: short stacking energy: -156.399 Base-Backbone interact. energy: -0.842 local terms energy: -148.246415 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 3.232 (S_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: -548.770979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.770979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.060561 (E_RNA) where: Base-Base interactions energy: -418.515 where: short stacking energy: -151.229 Base-Backbone interact. energy: 3.838 local terms energy: -134.383376 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -546.589464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.589464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.731588 (E_RNA) where: Base-Base interactions energy: -388.616 where: short stacking energy: -158.031 Base-Backbone interact. energy: -1.649 local terms energy: -157.467129 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -506.178350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.178350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.770227 (E_RNA) where: Base-Base interactions energy: -374.271 where: short stacking energy: -137.443 Base-Backbone interact. energy: -0.687 local terms energy: -132.812460 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 1.592 (S_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: 388 Temperature: 1.350000 Total energy: -476.186699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.186699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.618877 (E_RNA) where: Base-Base interactions energy: -354.785 where: short stacking energy: -131.421 Base-Backbone interact. energy: 1.953 local terms energy: -126.787162 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -651.973870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.973870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.151436 (E_RNA) where: Base-Base interactions energy: -464.009 where: short stacking energy: -182.937 Base-Backbone interact. energy: -0.602 local terms energy: -187.540460 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -611.238240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.238240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.144384 (E_RNA) where: Base-Base interactions energy: -437.907 where: short stacking energy: -164.078 Base-Backbone interact. energy: 3.902 local terms energy: -178.139258 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: 0.906 (S_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: -614.979417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.979417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.557139 (E_RNA) where: Base-Base interactions energy: -447.011 where: short stacking energy: -174.253 Base-Backbone interact. energy: 3.306 local terms energy: -171.851788 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -588.364354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.364354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.069966 (E_RNA) where: Base-Base interactions energy: -430.002 where: short stacking energy: -176.241 Base-Backbone interact. energy: 0.743 local terms energy: -159.811453 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -564.574805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.574805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.793878 (E_RNA) where: Base-Base interactions energy: -386.039 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.903 local terms energy: -184.852335 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 7.219 (S_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: 389 Temperature: 1.150000 Total energy: -567.180320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.180320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.415209 (E_RNA) where: Base-Base interactions energy: -407.599 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.823 local terms energy: -161.993587 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -528.669145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.669145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.103384 (E_RNA) where: Base-Base interactions energy: -385.308 where: short stacking energy: -152.651 Base-Backbone interact. energy: 4.725 local terms energy: -148.520304 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -529.255788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.255788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.364517 (E_RNA) where: Base-Base interactions energy: -387.986 where: short stacking energy: -151.006 Base-Backbone interact. energy: -0.731 local terms energy: -145.647539 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -525.334529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.334529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.089182 (E_RNA) where: Base-Base interactions energy: -383.616 where: short stacking energy: -147.141 Base-Backbone interact. energy: -0.436 local terms energy: -142.037029 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 0.755 (S_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: 389 Temperature: 1.350000 Total energy: -501.397625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.397625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.401887 (E_RNA) where: Base-Base interactions energy: -352.932 where: short stacking energy: -131.970 Base-Backbone interact. energy: 0.164 local terms energy: -155.633984 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -621.174432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.174432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.519373 (E_RNA) where: Base-Base interactions energy: -438.557 where: short stacking energy: -167.225 Base-Backbone interact. energy: -1.871 local terms energy: -181.091243 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -631.016830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.016830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.563301 (E_RNA) where: Base-Base interactions energy: -454.829 where: short stacking energy: -176.601 Base-Backbone interact. energy: 0.234 local terms energy: -176.968690 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -604.387436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.387436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.575273 (E_RNA) where: Base-Base interactions energy: -427.904 where: short stacking energy: -167.677 Base-Backbone interact. energy: -1.285 local terms energy: -175.385884 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 0.188 (S_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: 390 Temperature: 1.050000 Total energy: -584.521900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.521900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.296065 (E_RNA) where: Base-Base interactions energy: -418.671 where: short stacking energy: -161.796 Base-Backbone interact. energy: 0.103 local terms energy: -167.727334 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -592.287873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.287873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.329313 (E_RNA) where: Base-Base interactions energy: -427.848 where: short stacking energy: -157.168 Base-Backbone interact. energy: 0.461 local terms energy: -167.942329 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -562.328229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.328229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.632817 (E_RNA) where: Base-Base interactions energy: -404.471 where: short stacking energy: -156.911 Base-Backbone interact. energy: -1.733 local terms energy: -159.429155 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 3.305 (S_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: 390 Temperature: 1.200000 Total energy: -539.164195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.164195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.247746 (E_RNA) where: Base-Base interactions energy: -389.920 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.168 local terms energy: -151.160641 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 2.084 (S_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: 390 Temperature: 1.250000 Total energy: -524.427988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.427988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.651774 (E_RNA) where: Base-Base interactions energy: -371.504 where: short stacking energy: -143.370 Base-Backbone interact. energy: -2.333 local terms energy: -151.814977 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -509.942417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.942417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.864535 (E_RNA) where: Base-Base interactions energy: -372.691 where: short stacking energy: -135.294 Base-Backbone interact. energy: -0.854 local terms energy: -138.319339 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -509.274995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.274995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.859314 (E_RNA) where: Base-Base interactions energy: -360.825 where: short stacking energy: -133.711 Base-Backbone interact. energy: -0.514 local terms energy: -148.519509 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -622.844572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.844572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.779420 (E_RNA) where: Base-Base interactions energy: -432.649 where: short stacking energy: -178.114 Base-Backbone interact. energy: 0.680 local terms energy: -191.809854 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -635.605623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.605623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.103496 (E_RNA) where: Base-Base interactions energy: -467.358 where: short stacking energy: -162.192 Base-Backbone interact. energy: 1.724 local terms energy: -170.469545 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -610.907463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.907463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.165724 (E_RNA) where: Base-Base interactions energy: -430.908 where: short stacking energy: -187.268 Base-Backbone interact. energy: -0.979 local terms energy: -183.279405 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 4.258 (S_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: 391 Temperature: 1.050000 Total energy: -596.263650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.263650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.276208 (E_RNA) where: Base-Base interactions energy: -438.308 where: short stacking energy: -178.164 Base-Backbone interact. energy: -0.743 local terms energy: -163.224754 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 6.013 (S_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: 391 Temperature: 1.100000 Total energy: -565.670996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.670996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.009235 (E_RNA) where: Base-Base interactions energy: -400.095 where: short stacking energy: -159.544 Base-Backbone interact. energy: -2.055 local terms energy: -165.859360 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 2.338 (S_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: 391 Temperature: 1.150000 Total energy: -545.775800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.775800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.169396 (E_RNA) where: Base-Base interactions energy: -400.570 where: short stacking energy: -158.729 Base-Backbone interact. energy: -1.523 local terms energy: -148.077083 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -551.564740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.564740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.869535 (E_RNA) where: Base-Base interactions energy: -398.464 where: short stacking energy: -140.225 Base-Backbone interact. energy: 0.487 local terms energy: -156.892693 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -535.795147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.795147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.947129 (E_RNA) where: Base-Base interactions energy: -395.026 where: short stacking energy: -154.756 Base-Backbone interact. energy: -0.017 local terms energy: -141.904745 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 1.152 (S_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: 391 Temperature: 1.300000 Total energy: -505.759578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.759578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.144755 (E_RNA) where: Base-Base interactions energy: -356.503 where: short stacking energy: -140.272 Base-Backbone interact. energy: -0.859 local terms energy: -150.782633 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -518.199156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.199156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.786180 (E_RNA) where: Base-Base interactions energy: -381.665 where: short stacking energy: -141.742 Base-Backbone interact. energy: 0.905 local terms energy: -139.026146 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -645.402056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.402056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.014953 (E_RNA) where: Base-Base interactions energy: -467.139 where: short stacking energy: -167.626 Base-Backbone interact. energy: 2.293 local terms energy: -181.169211 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -632.931389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.931389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.294072 (E_RNA) where: Base-Base interactions energy: -453.183 where: short stacking energy: -181.045 Base-Backbone interact. energy: -0.039 local terms energy: -180.071664 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -595.304422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.304422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.862153 (E_RNA) where: Base-Base interactions energy: -425.228 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.607 local terms energy: -170.027254 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 0.558 (S_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: 392 Temperature: 1.050000 Total energy: -587.110340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.110340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.236536 (E_RNA) where: Base-Base interactions energy: -419.055 where: short stacking energy: -171.919 Base-Backbone interact. energy: -0.251 local terms energy: -172.930809 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 5.126 (S_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: 392 Temperature: 1.100000 Total energy: -563.150374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.150374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.305059 (E_RNA) where: Base-Base interactions energy: -402.430 where: short stacking energy: -157.337 Base-Backbone interact. energy: -1.682 local terms energy: -165.192625 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 6.155 (S_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: 392 Temperature: 1.150000 Total energy: -549.538752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.538752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.949535 (E_RNA) where: Base-Base interactions energy: -398.991 where: short stacking energy: -156.274 Base-Backbone interact. energy: -0.917 local terms energy: -151.040719 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 1.411 (S_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: 392 Temperature: 1.200000 Total energy: -536.869161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.869161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.614033 (E_RNA) where: Base-Base interactions energy: -380.498 where: short stacking energy: -152.903 Base-Backbone interact. energy: -0.383 local terms energy: -157.732456 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 1.745 (S_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: -530.326030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.326030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.030713 (E_RNA) where: Base-Base interactions energy: -386.639 where: short stacking energy: -146.987 Base-Backbone interact. energy: -0.928 local terms energy: -145.463460 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -516.951891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.951891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.199455 (E_RNA) where: Base-Base interactions energy: -373.219 where: short stacking energy: -142.523 Base-Backbone interact. energy: -0.996 local terms energy: -148.984422 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 6.248 (S_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: 392 Temperature: 1.350000 Total energy: -502.313735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.313735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.692812 (E_RNA) where: Base-Base interactions energy: -358.615 where: short stacking energy: -129.851 Base-Backbone interact. energy: 0.362 local terms energy: -149.439880 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -660.278400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.278400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.713455 (E_RNA) where: Base-Base interactions energy: -475.989 where: short stacking energy: -176.306 Base-Backbone interact. energy: 1.139 local terms energy: -185.862663 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -624.337602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.337602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.106632 (E_RNA) where: Base-Base interactions energy: -438.958 where: short stacking energy: -173.456 Base-Backbone interact. energy: 0.320 local terms energy: -186.469293 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -593.395619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.395619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.874457 (E_RNA) where: Base-Base interactions energy: -417.369 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.479 local terms energy: -178.026707 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 2.479 (S_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: 393 Temperature: 1.050000 Total energy: -585.150639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.150639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.152768 (E_RNA) where: Base-Base interactions energy: -423.908 where: short stacking energy: -163.573 Base-Backbone interact. energy: -2.155 local terms energy: -160.089589 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 1.002 (S_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: 393 Temperature: 1.100000 Total energy: -570.816374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.816374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.539808 (E_RNA) where: Base-Base interactions energy: -401.730 where: short stacking energy: -158.032 Base-Backbone interact. energy: 0.466 local terms energy: -170.275637 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.723 (S_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: 393 Temperature: 1.150000 Total energy: -546.344124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.344124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.869991 (E_RNA) where: Base-Base interactions energy: -396.593 where: short stacking energy: -145.353 Base-Backbone interact. energy: -0.745 local terms energy: -149.531560 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -31.793 Dist. restrs. and SS energy: 0.526 (S_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: 393 Temperature: 1.200000 Total energy: -542.226528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.226528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.741051 (E_RNA) where: Base-Base interactions energy: -381.790 where: short stacking energy: -138.508 Base-Backbone interact. energy: -1.571 local terms energy: -160.380213 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 1.515 (S_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: 393 Temperature: 1.250000 Total energy: -504.683703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.683703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.587271 (E_RNA) where: Base-Base interactions energy: -368.812 where: short stacking energy: -134.866 Base-Backbone interact. energy: -0.490 local terms energy: -139.284547 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -530.904648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.904648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.390122 (E_RNA) where: Base-Base interactions energy: -389.718 where: short stacking energy: -154.564 Base-Backbone interact. energy: -0.399 local terms energy: -146.273245 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 5.485 (S_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: 393 Temperature: 1.350000 Total energy: -505.259387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.259387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.496691 (E_RNA) where: Base-Base interactions energy: -370.332 where: short stacking energy: -143.369 Base-Backbone interact. energy: 0.976 local terms energy: -138.140993 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 2.237 (S_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: 394 Temperature: 0.900000 Total energy: -654.557568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.557568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.350403 (E_RNA) where: Base-Base interactions energy: -471.280 where: short stacking energy: -178.060 Base-Backbone interact. energy: 0.374 local terms energy: -184.443678 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -645.050576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.050576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.515963 (E_RNA) where: Base-Base interactions energy: -467.374 where: short stacking energy: -172.817 Base-Backbone interact. energy: 6.281 local terms energy: -184.423315 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -42.630 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -611.449111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.449111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.808053 (E_RNA) where: Base-Base interactions energy: -432.704 where: short stacking energy: -171.486 Base-Backbone interact. energy: -0.597 local terms energy: -178.507820 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -567.510091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.510091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.875483 (E_RNA) where: Base-Base interactions energy: -405.673 where: short stacking energy: -141.041 Base-Backbone interact. energy: -1.406 local terms energy: -161.796258 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -574.943740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.943740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.871816 (E_RNA) where: Base-Base interactions energy: -411.030 where: short stacking energy: -154.460 Base-Backbone interact. energy: -1.149 local terms energy: -167.692849 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 4.928 (S_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: 394 Temperature: 1.150000 Total energy: -544.705088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.705088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.198036 (E_RNA) where: Base-Base interactions energy: -380.704 where: short stacking energy: -145.255 Base-Backbone interact. energy: 0.513 local terms energy: -166.006564 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -516.861935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.861935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.955924 (E_RNA) where: Base-Base interactions energy: -365.675 where: short stacking energy: -142.688 Base-Backbone interact. energy: -1.324 local terms energy: -151.956657 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 2.094 (S_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: 394 Temperature: 1.250000 Total energy: -531.179754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.179754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.510324 (E_RNA) where: Base-Base interactions energy: -377.308 where: short stacking energy: -152.924 Base-Backbone interact. energy: -1.455 local terms energy: -153.747552 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 1.331 (S_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: 394 Temperature: 1.300000 Total energy: -513.139056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.139056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.502624 (E_RNA) where: Base-Base interactions energy: -359.184 where: short stacking energy: -133.061 Base-Backbone interact. energy: 1.934 local terms energy: -158.252844 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -504.817753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.817753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.056706 (E_RNA) where: Base-Base interactions energy: -354.083 where: short stacking energy: -128.634 Base-Backbone interact. energy: -1.028 local terms energy: -154.946436 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 5.239 (S_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: 395 Temperature: 0.900000 Total energy: -648.846423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.846423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.702838 (E_RNA) where: Base-Base interactions energy: -468.903 where: short stacking energy: -174.349 Base-Backbone interact. energy: 0.345 local terms energy: -181.144793 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 0.856 (S_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: 395 Temperature: 0.950000 Total energy: -613.815515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.815515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.605090 (E_RNA) where: Base-Base interactions energy: -421.172 where: short stacking energy: -173.733 Base-Backbone interact. energy: -2.112 local terms energy: -191.321733 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -612.808290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.808290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.697910 (E_RNA) where: Base-Base interactions energy: -443.743 where: short stacking energy: -167.259 Base-Backbone interact. energy: 0.935 local terms energy: -170.890067 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 0.890 (S_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: 395 Temperature: 1.050000 Total energy: -570.124895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.124895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.106468 (E_RNA) where: Base-Base interactions energy: -392.799 where: short stacking energy: -149.094 Base-Backbone interact. energy: -0.587 local terms energy: -181.720758 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -573.131399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.131399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.684965 (E_RNA) where: Base-Base interactions energy: -405.932 where: short stacking energy: -155.821 Base-Backbone interact. energy: -0.888 local terms energy: -166.864111 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 0.554 (S_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: 395 Temperature: 1.150000 Total energy: -554.596163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.596163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.202530 (E_RNA) where: Base-Base interactions energy: -394.775 where: short stacking energy: -160.998 Base-Backbone interact. energy: -0.500 local terms energy: -161.927417 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -516.937096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.937096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.088261 (E_RNA) where: Base-Base interactions energy: -372.295 where: short stacking energy: -142.837 Base-Backbone interact. energy: 1.143 local terms energy: -149.936180 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 4.151 (S_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: 395 Temperature: 1.250000 Total energy: -535.693858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.693858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.893902 (E_RNA) where: Base-Base interactions energy: -389.158 where: short stacking energy: -150.356 Base-Backbone interact. energy: -0.720 local terms energy: -152.015516 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 6.200 (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: 395 Temperature: 1.300000 Total energy: -508.368987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.368987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.288061 (E_RNA) where: Base-Base interactions energy: -381.386 where: short stacking energy: -140.007 Base-Backbone interact. energy: -2.176 local terms energy: -125.726800 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -507.987770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.987770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.875177 (E_RNA) where: Base-Base interactions energy: -351.483 where: short stacking energy: -131.809 Base-Backbone interact. energy: -2.093 local terms energy: -157.299591 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 2.887 (S_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: 396 Temperature: 0.900000 Total energy: -646.972828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.972828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.144554 (E_RNA) where: Base-Base interactions energy: -469.536 where: short stacking energy: -182.089 Base-Backbone interact. energy: -0.850 local terms energy: -177.758331 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 1.172 (S_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: 396 Temperature: 0.950000 Total energy: -625.861612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.861612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.578014 (E_RNA) where: Base-Base interactions energy: -429.194 where: short stacking energy: -171.614 Base-Backbone interact. energy: -1.581 local terms energy: -195.803328 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -615.424998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.424998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.509475 (E_RNA) where: Base-Base interactions energy: -438.898 where: short stacking energy: -166.129 Base-Backbone interact. energy: -1.611 local terms energy: -176.000681 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 1.084 (S_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: 396 Temperature: 1.050000 Total energy: -558.390047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.390047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.430009 (E_RNA) where: Base-Base interactions energy: -395.032 where: short stacking energy: -158.861 Base-Backbone interact. energy: -1.064 local terms energy: -164.333693 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -568.625165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.625165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.090779 (E_RNA) where: Base-Base interactions energy: -399.283 where: short stacking energy: -151.188 Base-Backbone interact. energy: -0.870 local terms energy: -172.937084 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 4.466 (S_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: 396 Temperature: 1.150000 Total energy: -572.686864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.686864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.670182 (E_RNA) where: Base-Base interactions energy: -414.111 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.505 local terms energy: -159.053514 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -553.521288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.521288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.213810 (E_RNA) where: Base-Base interactions energy: -393.411 where: short stacking energy: -154.920 Base-Backbone interact. energy: -1.681 local terms energy: -159.121450 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.693 (S_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: 396 Temperature: 1.250000 Total energy: -523.221492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.221492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.221754 (E_RNA) where: Base-Base interactions energy: -373.924 where: short stacking energy: -144.530 Base-Backbone interact. energy: -0.433 local terms energy: -149.864576 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -522.744902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.744902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.617888 (E_RNA) where: Base-Base interactions energy: -393.083 where: short stacking energy: -149.386 Base-Backbone interact. energy: -0.170 local terms energy: -130.365451 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -493.087068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.087068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.226208 (E_RNA) where: Base-Base interactions energy: -375.096 where: short stacking energy: -149.374 Base-Backbone interact. energy: 2.368 local terms energy: -121.498046 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 1.139 (S_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: 397 Temperature: 0.900000 Total energy: -660.974168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.974168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.074614 (E_RNA) where: Base-Base interactions energy: -478.104 where: short stacking energy: -186.682 Base-Backbone interact. energy: 0.026 local terms energy: -183.997339 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 1.100 (S_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: 397 Temperature: 0.950000 Total energy: -596.880031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.880031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.136459 (E_RNA) where: Base-Base interactions energy: -423.045 where: short stacking energy: -157.064 Base-Backbone interact. energy: 0.232 local terms energy: -175.323086 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -605.931132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.931132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.259105 (E_RNA) where: Base-Base interactions energy: -427.977 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.547 local terms energy: -178.735056 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 1.328 (S_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: 397 Temperature: 1.050000 Total energy: -588.765697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.765697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.108366 (E_RNA) where: Base-Base interactions energy: -421.509 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.717 local terms energy: -166.882427 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -549.278380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.278380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.315857 (E_RNA) where: Base-Base interactions energy: -396.524 where: short stacking energy: -155.239 Base-Backbone interact. energy: 0.433 local terms energy: -157.225059 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 4.037 (S_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: 397 Temperature: 1.150000 Total energy: -572.628476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.628476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.227913 (E_RNA) where: Base-Base interactions energy: -414.266 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.139 local terms energy: -158.822249 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -553.693162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.693162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.201537 (E_RNA) where: Base-Base interactions energy: -395.582 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.996 local terms energy: -160.623468 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 3.508 (S_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: 397 Temperature: 1.250000 Total energy: -519.997503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.997503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.847144 (E_RNA) where: Base-Base interactions energy: -365.727 where: short stacking energy: -140.580 Base-Backbone interact. energy: -0.872 local terms energy: -155.248930 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -508.152835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.152835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.047707 (E_RNA) where: Base-Base interactions energy: -371.957 where: short stacking energy: -147.841 Base-Backbone interact. energy: -1.365 local terms energy: -138.725705 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -468.220695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.220695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.324230 (E_RNA) where: Base-Base interactions energy: -360.466 where: short stacking energy: -126.843 Base-Backbone interact. energy: -0.093 local terms energy: -113.764975 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 6.104 (S_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: 398 Temperature: 0.900000 Total energy: -660.645496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.645496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.069007 (E_RNA) where: Base-Base interactions energy: -469.936 where: short stacking energy: -175.752 Base-Backbone interact. energy: -1.181 local terms energy: -189.952268 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.424 (S_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: 398 Temperature: 0.950000 Total energy: -604.800746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.800746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.185614 (E_RNA) where: Base-Base interactions energy: -430.930 where: short stacking energy: -160.650 Base-Backbone interact. energy: 0.798 local terms energy: -176.054308 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -580.384019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.384019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.890029 (E_RNA) where: Base-Base interactions energy: -409.053 where: short stacking energy: -159.442 Base-Backbone interact. energy: -0.772 local terms energy: -171.064967 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -613.262401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.262401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.254952 (E_RNA) where: Base-Base interactions energy: -446.568 where: short stacking energy: -173.125 Base-Backbone interact. energy: -1.892 local terms energy: -170.795319 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -576.396391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.396391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.755125 (E_RNA) where: Base-Base interactions energy: -423.455 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.481 local terms energy: -154.818690 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 2.359 (S_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: 398 Temperature: 1.150000 Total energy: -550.320432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.320432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.324373 (E_RNA) where: Base-Base interactions energy: -400.566 where: short stacking energy: -158.409 Base-Backbone interact. energy: 0.289 local terms energy: -153.046841 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -536.546791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.546791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.122474 (E_RNA) where: Base-Base interactions energy: -391.816 where: short stacking energy: -151.192 Base-Backbone interact. energy: 0.129 local terms energy: -146.435064 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 1.576 (S_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: 398 Temperature: 1.250000 Total energy: -535.581308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.581308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.953422 (E_RNA) where: Base-Base interactions energy: -389.602 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.115 local terms energy: -152.237204 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -510.889488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.889488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.875280 (E_RNA) where: Base-Base interactions energy: -359.448 where: short stacking energy: -144.156 Base-Backbone interact. energy: 0.794 local terms energy: -155.221838 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -454.671618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.671618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.455661 (E_RNA) where: Base-Base interactions energy: -327.667 where: short stacking energy: -128.433 Base-Backbone interact. energy: -0.593 local terms energy: -135.196078 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 8.784 (S_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: 399 Temperature: 0.900000 Total energy: -645.389968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.389968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.074812 (E_RNA) where: Base-Base interactions energy: -454.672 where: short stacking energy: -176.174 Base-Backbone interact. energy: 0.812 local terms energy: -192.214677 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.685 (S_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: 399 Temperature: 0.950000 Total energy: -607.811150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.811150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.207503 (E_RNA) where: Base-Base interactions energy: -429.417 where: short stacking energy: -173.303 Base-Backbone interact. energy: -0.554 local terms energy: -178.236622 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -613.006301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.006301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.272686 (E_RNA) where: Base-Base interactions energy: -451.419 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.817 local terms energy: -161.036653 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -605.060883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.060883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.137429 (E_RNA) where: Base-Base interactions energy: -434.707 where: short stacking energy: -159.379 Base-Backbone interact. energy: -0.087 local terms energy: -172.343628 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -575.908618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.908618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.773924 (E_RNA) where: Base-Base interactions energy: -402.390 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.057 local terms energy: -174.326815 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 0.865 (S_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: 399 Temperature: 1.150000 Total energy: -552.028785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.028785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.430078 (E_RNA) where: Base-Base interactions energy: -400.138 where: short stacking energy: -153.274 Base-Backbone interact. energy: -0.865 local terms energy: -155.426952 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -546.377435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.377435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.477804 (E_RNA) where: Base-Base interactions energy: -402.784 where: short stacking energy: -160.708 Base-Backbone interact. energy: 2.402 local terms energy: -148.096038 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: 2.100 (S_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: 399 Temperature: 1.250000 Total energy: -534.571329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.571329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.409334 (E_RNA) where: Base-Base interactions energy: -387.886 where: short stacking energy: -148.338 Base-Backbone interact. energy: 2.853 local terms energy: -150.376558 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -505.331166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.331166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.571807 (E_RNA) where: Base-Base interactions energy: -355.493 where: short stacking energy: -133.814 Base-Backbone interact. energy: -0.643 local terms energy: -151.435508 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -461.325621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.325621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.168367 (E_RNA) where: Base-Base interactions energy: -340.331 where: short stacking energy: -137.763 Base-Backbone interact. energy: -0.900 local terms energy: -122.937972 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -29.295 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -664.215452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.215452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.510802 (E_RNA) where: Base-Base interactions energy: -485.037 where: short stacking energy: -184.775 Base-Backbone interact. energy: 0.691 local terms energy: -180.165003 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -600.145283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.145283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.297205 (E_RNA) where: Base-Base interactions energy: -433.427 where: short stacking energy: -160.933 Base-Backbone interact. energy: -0.249 local terms energy: -167.620898 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -620.525677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.525677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.633592 (E_RNA) where: Base-Base interactions energy: -448.807 where: short stacking energy: -173.759 Base-Backbone interact. energy: -1.076 local terms energy: -171.750965 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 1.108 (S_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: 400 Temperature: 1.050000 Total energy: -596.426335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.426335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.418509 (E_RNA) where: Base-Base interactions energy: -414.022 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.433 local terms energy: -182.963287 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -576.218420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.218420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.990625 (E_RNA) where: Base-Base interactions energy: -410.490 where: short stacking energy: -155.502 Base-Backbone interact. energy: -0.711 local terms energy: -165.789377 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.772 (S_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: 400 Temperature: 1.150000 Total energy: -561.012108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.012108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.038507 (E_RNA) where: Base-Base interactions energy: -396.840 where: short stacking energy: -158.927 Base-Backbone interact. energy: 0.615 local terms energy: -168.813607 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -549.262759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.262759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.621576 (E_RNA) where: Base-Base interactions energy: -392.281 where: short stacking energy: -161.464 Base-Backbone interact. energy: -0.199 local terms energy: -160.141092 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 3.359 (S_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: -529.604021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.604021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.471512 (E_RNA) where: Base-Base interactions energy: -371.030 where: short stacking energy: -146.894 Base-Backbone interact. energy: 0.963 local terms energy: -160.404443 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -475.533911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.533911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.848372 (E_RNA) where: Base-Base interactions energy: -332.143 where: short stacking energy: -120.683 Base-Backbone interact. energy: -1.559 local terms energy: -143.145833 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -490.688454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.688454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.521109 (E_RNA) where: Base-Base interactions energy: -345.615 where: short stacking energy: -145.262 Base-Backbone interact. energy: 0.112 local terms energy: -148.018476 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -660.871402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.871402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.327937 (E_RNA) where: Base-Base interactions energy: -467.493 where: short stacking energy: -171.515 Base-Backbone interact. energy: -0.801 local terms energy: -193.033794 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -600.175976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.175976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.872668 (E_RNA) where: Base-Base interactions energy: -426.104 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.713 local terms energy: -174.055738 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -612.917347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.917347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.533331 (E_RNA) where: Base-Base interactions energy: -450.359 where: short stacking energy: -176.805 Base-Backbone interact. energy: 0.455 local terms energy: -163.628817 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 0.616 (S_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: 401 Temperature: 1.050000 Total energy: -587.452623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.452623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.093560 (E_RNA) where: Base-Base interactions energy: -417.888 where: short stacking energy: -172.391 Base-Backbone interact. energy: 3.362 local terms energy: -173.566740 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 0.641 (S_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: 401 Temperature: 1.100000 Total energy: -563.938794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.938794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.341810 (E_RNA) where: Base-Base interactions energy: -397.247 where: short stacking energy: -151.874 Base-Backbone interact. energy: -0.219 local terms energy: -167.875517 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -556.334616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.334616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.314782 (E_RNA) where: Base-Base interactions energy: -397.833 where: short stacking energy: -153.278 Base-Backbone interact. energy: 0.653 local terms energy: -160.135553 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -523.809741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.809741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.828573 (E_RNA) where: Base-Base interactions energy: -370.774 where: short stacking energy: -143.126 Base-Backbone interact. energy: -0.575 local terms energy: -153.479860 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 1.019 (S_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: -519.316601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.316601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.156000 (E_RNA) where: Base-Base interactions energy: -370.724 where: short stacking energy: -135.552 Base-Backbone interact. energy: -1.581 local terms energy: -151.850868 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -520.778674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.778674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.002237 (E_RNA) where: Base-Base interactions energy: -376.453 where: short stacking energy: -152.833 Base-Backbone interact. energy: -0.405 local terms energy: -149.143879 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -469.734723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.734723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.483903 (E_RNA) where: Base-Base interactions energy: -352.902 where: short stacking energy: -135.864 Base-Backbone interact. energy: 2.503 local terms energy: -122.085180 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -31.554 Dist. restrs. and SS energy: 2.749 (S_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: 402 Temperature: 0.900000 Total energy: -612.342070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.342070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.759742 (E_RNA) where: Base-Base interactions energy: -443.423 where: short stacking energy: -179.359 Base-Backbone interact. energy: 0.051 local terms energy: -169.387503 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -641.979664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.979664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.498002 (E_RNA) where: Base-Base interactions energy: -466.489 where: short stacking energy: -173.305 Base-Backbone interact. energy: -1.328 local terms energy: -174.681521 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.518 (S_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: 402 Temperature: 1.000000 Total energy: -596.795031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.795031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.364484 (E_RNA) where: Base-Base interactions energy: -433.123 where: short stacking energy: -172.312 Base-Backbone interact. energy: 0.345 local terms energy: -164.586372 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -627.194099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.194099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.615543 (E_RNA) where: Base-Base interactions energy: -451.363 where: short stacking energy: -177.091 Base-Backbone interact. energy: -0.627 local terms energy: -175.625050 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -569.343848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.343848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.898205 (E_RNA) where: Base-Base interactions energy: -405.927 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.874 local terms energy: -163.096891 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -561.826063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.826063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.306502 (E_RNA) where: Base-Base interactions energy: -396.568 where: short stacking energy: -146.656 Base-Backbone interact. energy: -0.033 local terms energy: -165.705566 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -546.218601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.218601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.829359 (E_RNA) where: Base-Base interactions energy: -382.417 where: short stacking energy: -150.467 Base-Backbone interact. energy: -0.760 local terms energy: -164.652818 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 1.611 (S_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: -524.526101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.526101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.984746 (E_RNA) where: Base-Base interactions energy: -382.171 where: short stacking energy: -136.902 Base-Backbone interact. energy: 2.562 local terms energy: -150.375783 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 5.459 (S_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: 402 Temperature: 1.300000 Total energy: -492.621034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.621034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.152058 (E_RNA) where: Base-Base interactions energy: -368.977 where: short stacking energy: -145.081 Base-Backbone interact. energy: -2.092 local terms energy: -123.082371 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -32.637 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -451.011120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.011120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.042456 (E_RNA) where: Base-Base interactions energy: -324.073 where: short stacking energy: -118.303 Base-Backbone interact. energy: -0.005 local terms energy: -132.964644 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -24.171 Dist. restrs. and SS energy: 6.031 (S_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: 403 Temperature: 0.900000 Total energy: -615.464624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.464624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.334732 (E_RNA) where: Base-Base interactions energy: -430.882 where: short stacking energy: -170.042 Base-Backbone interact. energy: -0.725 local terms energy: -184.727124 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -627.369130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.369130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.901892 (E_RNA) where: Base-Base interactions energy: -452.581 where: short stacking energy: -159.456 Base-Backbone interact. energy: 5.061 local terms energy: -180.381282 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 0.533 (S_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: 403 Temperature: 1.000000 Total energy: -596.141449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.141449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.772543 (E_RNA) where: Base-Base interactions energy: -426.352 where: short stacking energy: -172.259 Base-Backbone interact. energy: -0.519 local terms energy: -170.901847 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -601.622325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.622325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.436245 (E_RNA) where: Base-Base interactions energy: -431.653 where: short stacking energy: -167.290 Base-Backbone interact. energy: 2.028 local terms energy: -172.811121 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -549.224601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.224601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.461766 (E_RNA) where: Base-Base interactions energy: -389.410 where: short stacking energy: -151.946 Base-Backbone interact. energy: 0.099 local terms energy: -162.151225 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -544.304749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.304749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.512287 (E_RNA) where: Base-Base interactions energy: -381.800 where: short stacking energy: -141.266 Base-Backbone interact. energy: -0.917 local terms energy: -162.796179 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -531.620291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.620291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.874583 (E_RNA) where: Base-Base interactions energy: -379.108 where: short stacking energy: -150.314 Base-Backbone interact. energy: -0.984 local terms energy: -152.782261 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 1.254 (S_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: -528.796692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.796692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.239534 (E_RNA) where: Base-Base interactions energy: -373.578 where: short stacking energy: -145.031 Base-Backbone interact. energy: 1.268 local terms energy: -158.929482 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: 2.443 (S_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: 403 Temperature: 1.300000 Total energy: -496.273139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.273139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.914645 (E_RNA) where: Base-Base interactions energy: -353.301 where: short stacking energy: -138.797 Base-Backbone interact. energy: -0.343 local terms energy: -144.270412 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -457.284628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.284628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.390093 (E_RNA) where: Base-Base interactions energy: -325.533 where: short stacking energy: -129.634 Base-Backbone interact. energy: 0.471 local terms energy: -137.327604 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -659.391918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.391918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.137233 (E_RNA) where: Base-Base interactions energy: -470.823 where: short stacking energy: -184.511 Base-Backbone interact. energy: -2.439 local terms energy: -186.875366 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 0.745 (S_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: 404 Temperature: 0.950000 Total energy: -606.429557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.429557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.707995 (E_RNA) where: Base-Base interactions energy: -435.553 where: short stacking energy: -171.803 Base-Backbone interact. energy: -1.980 local terms energy: -172.175296 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -621.551921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.551921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.212053 (E_RNA) where: Base-Base interactions energy: -443.666 where: short stacking energy: -174.700 Base-Backbone interact. energy: -1.468 local terms energy: -177.077797 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.660 (S_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: -582.441036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.441036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.962142 (E_RNA) where: Base-Base interactions energy: -413.912 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.076 local terms energy: -169.974150 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -552.368076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.368076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.895824 (E_RNA) where: Base-Base interactions energy: -392.441 where: short stacking energy: -169.142 Base-Backbone interact. energy: -0.318 local terms energy: -161.137030 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -532.635343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.635343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.952927 (E_RNA) where: Base-Base interactions energy: -379.224 where: short stacking energy: -139.826 Base-Backbone interact. energy: -1.479 local terms energy: -157.249911 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -525.431733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.431733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.220029 (E_RNA) where: Base-Base interactions energy: -377.725 where: short stacking energy: -155.642 Base-Backbone interact. energy: -0.362 local terms energy: -148.132787 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 0.788 (S_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: 404 Temperature: 1.250000 Total energy: -496.057683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.057683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.439891 (E_RNA) where: Base-Base interactions energy: -351.680 where: short stacking energy: -141.905 Base-Backbone interact. energy: 3.797 local terms energy: -151.556298 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 3.382 (S_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: 404 Temperature: 1.300000 Total energy: -502.844544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.844544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.953765 (E_RNA) where: Base-Base interactions energy: -357.615 where: short stacking energy: -147.886 Base-Backbone interact. energy: -0.300 local terms energy: -147.039159 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -491.563266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.563266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.206439 (E_RNA) where: Base-Base interactions energy: -362.828 where: short stacking energy: -132.019 Base-Backbone interact. energy: -0.258 local terms energy: -135.120670 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -649.593562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.593562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.317573 (E_RNA) where: Base-Base interactions energy: -467.118 where: short stacking energy: -179.408 Base-Backbone interact. energy: -1.904 local terms energy: -181.295439 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -621.444859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.444859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.801295 (E_RNA) where: Base-Base interactions energy: -439.555 where: short stacking energy: -178.149 Base-Backbone interact. energy: 1.176 local terms energy: -183.422021 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -589.438318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.438318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.055502 (E_RNA) where: Base-Base interactions energy: -411.520 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.415 local terms energy: -178.120348 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.617 (S_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: 405 Temperature: 1.050000 Total energy: -580.672300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.672300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.240450 (E_RNA) where: Base-Base interactions energy: -412.720 where: short stacking energy: -170.920 Base-Backbone interact. energy: 1.449 local terms energy: -176.969545 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 7.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -571.594226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.594226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.053547 (E_RNA) where: Base-Base interactions energy: -399.153 where: short stacking energy: -161.528 Base-Backbone interact. energy: -1.003 local terms energy: -172.897091 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -550.270204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.270204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.676780 (E_RNA) where: Base-Base interactions energy: -409.892 where: short stacking energy: -149.255 Base-Backbone interact. energy: -1.299 local terms energy: -141.485493 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -524.278456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.278456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.015965 (E_RNA) where: Base-Base interactions energy: -377.857 where: short stacking energy: -147.118 Base-Backbone interact. energy: -0.540 local terms energy: -147.618736 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 1.738 (S_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: 405 Temperature: 1.250000 Total energy: -519.757456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.757456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.775235 (E_RNA) where: Base-Base interactions energy: -377.756 where: short stacking energy: -143.653 Base-Backbone interact. energy: -1.026 local terms energy: -141.993468 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 1.018 (S_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: 405 Temperature: 1.300000 Total energy: -506.602259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.602259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.647271 (E_RNA) where: Base-Base interactions energy: -368.346 where: short stacking energy: -146.876 Base-Backbone interact. energy: -0.938 local terms energy: -141.363261 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -497.695899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.695899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.400477 (E_RNA) where: Base-Base interactions energy: -366.111 where: short stacking energy: -134.160 Base-Backbone interact. energy: 0.481 local terms energy: -133.770626 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 1.705 (S_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: 406 Temperature: 0.900000 Total energy: -651.625073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.625073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.723137 (E_RNA) where: Base-Base interactions energy: -473.688 where: short stacking energy: -174.648 Base-Backbone interact. energy: -1.725 local terms energy: -176.310198 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -617.699108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.699108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.199839 (E_RNA) where: Base-Base interactions energy: -437.650 where: short stacking energy: -162.115 Base-Backbone interact. energy: -0.719 local terms energy: -179.830896 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.501 (S_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: 406 Temperature: 1.000000 Total energy: -611.936247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.936247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.329769 (E_RNA) where: Base-Base interactions energy: -434.703 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.945 local terms energy: -176.681600 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.394 (S_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: 406 Temperature: 1.050000 Total energy: -572.798439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.798439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.307669 (E_RNA) where: Base-Base interactions energy: -398.911 where: short stacking energy: -161.149 Base-Backbone interact. energy: -1.577 local terms energy: -173.819159 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 1.509 (S_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: 406 Temperature: 1.100000 Total energy: -544.605487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.605487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.361491 (E_RNA) where: Base-Base interactions energy: -379.803 where: short stacking energy: -147.435 Base-Backbone interact. energy: -0.570 local terms energy: -167.988134 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -543.942728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.942728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.585866 (E_RNA) where: Base-Base interactions energy: -375.394 where: short stacking energy: -144.875 Base-Backbone interact. energy: -1.382 local terms energy: -167.809928 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -555.357881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.357881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.454134 (E_RNA) where: Base-Base interactions energy: -386.854 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.225 local terms energy: -170.374977 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 2.096 (S_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: -511.741115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.741115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.029688 (E_RNA) where: Base-Base interactions energy: -363.066 where: short stacking energy: -149.756 Base-Backbone interact. energy: 1.011 local terms energy: -152.974494 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -530.769820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.769820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.206276 (E_RNA) where: Base-Base interactions energy: -385.629 where: short stacking energy: -145.034 Base-Backbone interact. energy: 0.365 local terms energy: -148.941728 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -474.004094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.004094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.641418 (E_RNA) where: Base-Base interactions energy: -344.313 where: short stacking energy: -131.330 Base-Backbone interact. energy: -1.675 local terms energy: -130.653558 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -31.118 Dist. restrs. and SS energy: 2.637 (S_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: 407 Temperature: 0.900000 Total energy: -651.579234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.579234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.293522 (E_RNA) where: Base-Base interactions energy: -460.910 where: short stacking energy: -179.215 Base-Backbone interact. energy: 0.569 local terms energy: -191.952201 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -612.348181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.348181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.992175 (E_RNA) where: Base-Base interactions energy: -445.518 where: short stacking energy: -173.901 Base-Backbone interact. energy: -0.800 local terms energy: -166.673358 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: 0.644 (S_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: 407 Temperature: 1.000000 Total energy: -609.833389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.833389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.164629 (E_RNA) where: Base-Base interactions energy: -438.446 where: short stacking energy: -174.299 Base-Backbone interact. energy: -0.914 local terms energy: -170.804565 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 0.331 (S_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: 407 Temperature: 1.050000 Total energy: -570.883248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.883248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.421308 (E_RNA) where: Base-Base interactions energy: -410.425 where: short stacking energy: -178.264 Base-Backbone interact. energy: -0.372 local terms energy: -160.623986 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.538 (S_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: -548.370317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.370317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.374314 (E_RNA) where: Base-Base interactions energy: -392.493 where: short stacking energy: -150.003 Base-Backbone interact. energy: -1.007 local terms energy: -160.873634 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -543.373832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.373832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.458690 (E_RNA) where: Base-Base interactions energy: -379.823 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.626 local terms energy: -164.009985 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 1.085 (S_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: 407 Temperature: 1.200000 Total energy: -547.490333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.490333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.577766 (E_RNA) where: Base-Base interactions energy: -402.565 where: short stacking energy: -145.695 Base-Backbone interact. energy: 2.308 local terms energy: -148.321597 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 1.087 (S_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: 407 Temperature: 1.250000 Total energy: -528.599229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.599229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.896461 (E_RNA) where: Base-Base interactions energy: -377.324 where: short stacking energy: -141.490 Base-Backbone interact. energy: -0.761 local terms energy: -154.810657 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -491.038665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.038665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.285477 (E_RNA) where: Base-Base interactions energy: -365.987 where: short stacking energy: -141.172 Base-Backbone interact. energy: -0.853 local terms energy: -129.446308 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -463.905512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.905512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.262942 (E_RNA) where: Base-Base interactions energy: -347.039 where: short stacking energy: -126.851 Base-Backbone interact. energy: -0.588 local terms energy: -118.635798 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -624.617741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.617741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.044090 (E_RNA) where: Base-Base interactions energy: -445.276 where: short stacking energy: -169.891 Base-Backbone interact. energy: -1.161 local terms energy: -178.607154 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. 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: -621.339095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.339095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.593171 (E_RNA) where: Base-Base interactions energy: -445.648 where: short stacking energy: -160.867 Base-Backbone interact. energy: -1.031 local terms energy: -178.914592 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 4.254 (S_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: 408 Temperature: 1.000000 Total energy: -592.236122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.236122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.399384 (E_RNA) where: Base-Base interactions energy: -404.230 where: short stacking energy: -156.319 Base-Backbone interact. energy: -1.662 local terms energy: -186.506946 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.163 (S_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: 408 Temperature: 1.050000 Total energy: -562.504431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.504431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.829239 (E_RNA) where: Base-Base interactions energy: -400.421 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.720 local terms energy: -163.688826 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 2.325 (S_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: -554.990280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.990280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.917019 (E_RNA) where: Base-Base interactions energy: -396.142 where: short stacking energy: -157.525 Base-Backbone interact. energy: -0.765 local terms energy: -161.010388 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -573.618377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.618377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.877490 (E_RNA) where: Base-Base interactions energy: -408.598 where: short stacking energy: -165.004 Base-Backbone interact. energy: -1.083 local terms energy: -166.196811 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -537.155996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.155996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.159358 (E_RNA) where: Base-Base interactions energy: -372.387 where: short stacking energy: -141.572 Base-Backbone interact. energy: -0.370 local terms energy: -165.402568 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -518.907068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.907068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.757078 (E_RNA) where: Base-Base interactions energy: -383.261 where: short stacking energy: -146.217 Base-Backbone interact. energy: 1.875 local terms energy: -139.370681 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 1.850 (S_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: 408 Temperature: 1.300000 Total energy: -476.080365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.080365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.172243 (E_RNA) where: Base-Base interactions energy: -324.187 where: short stacking energy: -134.327 Base-Backbone interact. energy: 2.534 local terms energy: -161.519184 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -466.931852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.931852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.709471 (E_RNA) where: Base-Base interactions energy: -336.721 where: short stacking energy: -136.875 Base-Backbone interact. energy: -0.649 local terms energy: -144.339731 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 14.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -635.026690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.026690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.224887 (E_RNA) where: Base-Base interactions energy: -445.274 where: short stacking energy: -181.351 Base-Backbone interact. energy: -0.335 local terms energy: -189.615983 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. 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: -640.049685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.049685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.746809 (E_RNA) where: Base-Base interactions energy: -454.272 where: short stacking energy: -174.732 Base-Backbone interact. energy: -1.203 local terms energy: -185.272364 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: 0.697 (S_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: 409 Temperature: 1.000000 Total energy: -603.836464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.836464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.624967 (E_RNA) where: Base-Base interactions energy: -427.738 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.753 local terms energy: -178.134310 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 2.789 (S_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: -565.604605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.604605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.277984 (E_RNA) where: Base-Base interactions energy: -412.792 where: short stacking energy: -177.679 Base-Backbone interact. energy: -0.673 local terms energy: -155.812519 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -43.844 Dist. restrs. and SS energy: 3.673 (S_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: 409 Temperature: 1.100000 Total energy: -558.219211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.219211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.965140 (E_RNA) where: Base-Base interactions energy: -406.987 where: short stacking energy: -151.194 Base-Backbone interact. energy: -1.062 local terms energy: -150.915871 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -547.917325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.917325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.926341 (E_RNA) where: Base-Base interactions energy: -392.853 where: short stacking energy: -149.097 Base-Backbone interact. energy: -0.586 local terms energy: -155.487687 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -521.346722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.346722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.347288 (E_RNA) where: Base-Base interactions energy: -371.535 where: short stacking energy: -146.403 Base-Backbone interact. energy: -0.356 local terms energy: -150.456762 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -509.685817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.685817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.670299 (E_RNA) where: Base-Base interactions energy: -362.492 where: short stacking energy: -141.015 Base-Backbone interact. energy: -1.757 local terms energy: -149.421041 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 3.984 (S_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: 409 Temperature: 1.300000 Total energy: -494.960398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.960398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.276277 (E_RNA) where: Base-Base interactions energy: -365.062 where: short stacking energy: -140.818 Base-Backbone interact. energy: 1.981 local terms energy: -138.194469 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -31.370 Dist. restrs. and SS energy: 6.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -493.898559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.898559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.875134 (E_RNA) where: Base-Base interactions energy: -358.596 where: short stacking energy: -135.240 Base-Backbone interact. energy: -0.407 local terms energy: -136.872300 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -30.013 Dist. restrs. and SS energy: 1.977 (S_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: 410 Temperature: 0.900000 Total energy: -644.503759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.503759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.970439 (E_RNA) where: Base-Base interactions energy: -457.532 where: short stacking energy: -166.869 Base-Backbone interact. energy: 0.117 local terms energy: -187.556068 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -620.757202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.757202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.431278 (E_RNA) where: Base-Base interactions energy: -434.200 where: short stacking energy: -160.290 Base-Backbone interact. energy: -1.833 local terms energy: -186.398100 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 1.674 (S_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: 410 Temperature: 1.000000 Total energy: -595.104407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.104407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.675661 (E_RNA) where: Base-Base interactions energy: -430.537 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.465 local terms energy: -166.673495 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: 2.571 (S_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: -557.535376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.535376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.645234 (E_RNA) where: Base-Base interactions energy: -412.505 where: short stacking energy: -161.420 Base-Backbone interact. energy: 0.009 local terms energy: -148.148815 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 3.110 (S_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: 410 Temperature: 1.100000 Total energy: -559.242334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.242334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.884652 (E_RNA) where: Base-Base interactions energy: -388.529 where: short stacking energy: -160.883 Base-Backbone interact. energy: 0.893 local terms energy: -172.248939 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -543.820236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.820236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.599014 (E_RNA) where: Base-Base interactions energy: -399.266 where: short stacking energy: -157.650 Base-Backbone interact. energy: -1.205 local terms energy: -146.128673 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -550.240688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.240688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.506073 (E_RNA) where: Base-Base interactions energy: -391.364 where: short stacking energy: -155.148 Base-Backbone interact. energy: -1.556 local terms energy: -164.586221 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -503.214682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.214682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.222723 (E_RNA) where: Base-Base interactions energy: -356.936 where: short stacking energy: -144.833 Base-Backbone interact. energy: 2.706 local terms energy: -151.992665 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -522.654386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.654386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.137379 (E_RNA) where: Base-Base interactions energy: -362.482 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.865 local terms energy: -160.789476 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -485.043585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.043585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.428013 (E_RNA) where: Base-Base interactions energy: -350.351 where: short stacking energy: -131.293 Base-Backbone interact. energy: -1.262 local terms energy: -134.814978 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: 1.384 (S_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: 411 Temperature: 0.900000 Total energy: -649.671747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.671747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.915559 (E_RNA) where: Base-Base interactions energy: -470.332 where: short stacking energy: -176.940 Base-Backbone interact. energy: -0.213 local terms energy: -179.370407 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -613.522272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.522272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.998080 (E_RNA) where: Base-Base interactions energy: -446.383 where: short stacking energy: -176.863 Base-Backbone interact. energy: 0.947 local terms energy: -169.562161 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 1.476 (S_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: 411 Temperature: 1.000000 Total energy: -614.097052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.097052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.339714 (E_RNA) where: Base-Base interactions energy: -439.972 where: short stacking energy: -174.296 Base-Backbone interact. energy: -2.062 local terms energy: -177.305558 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 5.243 (S_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: -579.110376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.110376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.185176 (E_RNA) where: Base-Base interactions energy: -408.193 where: short stacking energy: -158.841 Base-Backbone interact. energy: -1.368 local terms energy: -170.623811 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 1.075 (S_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: 411 Temperature: 1.100000 Total energy: -556.381731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.381731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.075625 (E_RNA) where: Base-Base interactions energy: -405.566 where: short stacking energy: -161.511 Base-Backbone interact. energy: -1.256 local terms energy: -151.253494 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -554.365587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.365587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.063185 (E_RNA) where: Base-Base interactions energy: -394.249 where: short stacking energy: -149.016 Base-Backbone interact. energy: -0.866 local terms energy: -162.948280 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -543.547879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.547879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.742694 (E_RNA) where: Base-Base interactions energy: -379.107 where: short stacking energy: -153.449 Base-Backbone interact. energy: -1.644 local terms energy: -164.991688 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 2.195 (S_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: 411 Temperature: 1.250000 Total energy: -505.915941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.915941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.331897 (E_RNA) where: Base-Base interactions energy: -346.247 where: short stacking energy: -134.935 Base-Backbone interact. energy: -0.684 local terms energy: -160.401151 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -501.543623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.543623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.699065 (E_RNA) where: Base-Base interactions energy: -368.696 where: short stacking energy: -150.258 Base-Backbone interact. energy: -1.262 local terms energy: -134.741486 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -33.692 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -446.322992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.322992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.597170 (E_RNA) where: Base-Base interactions energy: -329.433 where: short stacking energy: -113.077 Base-Backbone interact. energy: -0.956 local terms energy: -121.207783 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -656.991345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.991345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.712487 (E_RNA) where: Base-Base interactions energy: -471.813 where: short stacking energy: -181.029 Base-Backbone interact. energy: 5.738 local terms energy: -191.637241 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -626.904527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.904527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.760072 (E_RNA) where: Base-Base interactions energy: -451.761 where: short stacking energy: -180.622 Base-Backbone interact. energy: 0.272 local terms energy: -177.271166 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 1.856 (S_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: 412 Temperature: 1.000000 Total energy: -592.855930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.855930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.735305 (E_RNA) where: Base-Base interactions energy: -433.115 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.537 local terms energy: -162.082529 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 2.879 (S_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: -605.812412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.812412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.102520 (E_RNA) where: Base-Base interactions energy: -433.581 where: short stacking energy: -166.532 Base-Backbone interact. energy: 2.327 local terms energy: -175.848397 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -556.249639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.249639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.012146 (E_RNA) where: Base-Base interactions energy: -395.365 where: short stacking energy: -147.739 Base-Backbone interact. energy: -0.060 local terms energy: -166.587548 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 5.763 (S_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: 412 Temperature: 1.150000 Total energy: -555.887214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.887214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.404900 (E_RNA) where: Base-Base interactions energy: -403.076 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.906 local terms energy: -154.422810 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -528.665746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.665746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.166200 (E_RNA) where: Base-Base interactions energy: -370.999 where: short stacking energy: -150.468 Base-Backbone interact. energy: 0.240 local terms energy: -159.406695 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 1.500 (S_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: 412 Temperature: 1.250000 Total energy: -524.841155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.841155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.614293 (E_RNA) where: Base-Base interactions energy: -396.585 where: short stacking energy: -147.776 Base-Backbone interact. energy: 0.408 local terms energy: -135.437191 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 6.773 (S_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: 412 Temperature: 1.300000 Total energy: -488.577012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.577012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.558609 (E_RNA) where: Base-Base interactions energy: -358.905 where: short stacking energy: -131.122 Base-Backbone interact. energy: -0.760 local terms energy: -136.893574 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 7.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -478.422318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.422318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.575968 (E_RNA) where: Base-Base interactions energy: -350.066 where: short stacking energy: -138.670 Base-Backbone interact. energy: -1.154 local terms energy: -131.356763 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -660.811780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.811780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.258866 (E_RNA) where: Base-Base interactions energy: -481.031 where: short stacking energy: -187.724 Base-Backbone interact. energy: 4.772 local terms energy: -184.999140 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -627.604212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.604212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.642877 (E_RNA) where: Base-Base interactions energy: -451.700 where: short stacking energy: -183.534 Base-Backbone interact. energy: 5.007 local terms energy: -181.950268 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 1.039 (S_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: 413 Temperature: 1.000000 Total energy: -602.095876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.095876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.393261 (E_RNA) where: Base-Base interactions energy: -430.445 where: short stacking energy: -181.072 Base-Backbone interact. energy: -0.998 local terms energy: -173.950730 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 3.297 (S_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: 413 Temperature: 1.050000 Total energy: -598.366972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.366972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.286709 (E_RNA) where: Base-Base interactions energy: -431.365 where: short stacking energy: -164.599 Base-Backbone interact. energy: 2.234 local terms energy: -171.156341 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -563.155097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.155097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.826484 (E_RNA) where: Base-Base interactions energy: -403.113 where: short stacking energy: -134.956 Base-Backbone interact. energy: -1.588 local terms energy: -160.126153 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 1.671 (S_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: 413 Temperature: 1.150000 Total energy: -535.193268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.193268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.380892 (E_RNA) where: Base-Base interactions energy: -378.391 where: short stacking energy: -148.286 Base-Backbone interact. energy: 3.548 local terms energy: -161.538576 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -526.750018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.750018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.337190 (E_RNA) where: Base-Base interactions energy: -380.644 where: short stacking energy: -150.514 Base-Backbone interact. energy: -0.669 local terms energy: -147.024428 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 1.587 (S_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: 413 Temperature: 1.250000 Total energy: -519.148054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.148054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.715441 (E_RNA) where: Base-Base interactions energy: -364.282 where: short stacking energy: -130.767 Base-Backbone interact. energy: -1.504 local terms energy: -157.929380 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -516.855887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.855887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.253996 (E_RNA) where: Base-Base interactions energy: -367.672 where: short stacking energy: -135.037 Base-Backbone interact. energy: 3.504 local terms energy: -154.086383 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -494.378269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.378269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.645872 (E_RNA) where: Base-Base interactions energy: -363.811 where: short stacking energy: -137.951 Base-Backbone interact. energy: -0.042 local terms energy: -133.793410 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 3.268 (S_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: 414 Temperature: 0.900000 Total energy: -661.888468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.888468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.309744 (E_RNA) where: Base-Base interactions energy: -472.255 where: short stacking energy: -189.522 Base-Backbone interact. energy: 4.576 local terms energy: -194.631521 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -617.663810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.663810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.809405 (E_RNA) where: Base-Base interactions energy: -448.208 where: short stacking energy: -170.121 Base-Backbone interact. energy: -2.090 local terms energy: -170.512243 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: 3.146 (S_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: 414 Temperature: 1.000000 Total energy: -591.672965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.672965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.907448 (E_RNA) where: Base-Base interactions energy: -416.714 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.467 local terms energy: -180.727260 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 6.234 (S_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: 414 Temperature: 1.050000 Total energy: -603.578704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.578704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.003438 (E_RNA) where: Base-Base interactions energy: -429.365 where: short stacking energy: -169.126 Base-Backbone interact. energy: -1.537 local terms energy: -174.101207 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -574.948454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.948454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.664824 (E_RNA) where: Base-Base interactions energy: -415.210 where: short stacking energy: -161.589 Base-Backbone interact. energy: 0.214 local terms energy: -166.668706 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 6.716 (S_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: 414 Temperature: 1.150000 Total energy: -538.015151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.015151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.892254 (E_RNA) where: Base-Base interactions energy: -389.828 where: short stacking energy: -149.830 Base-Backbone interact. energy: 4.230 local terms energy: -155.294937 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 2.877 (S_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: 414 Temperature: 1.200000 Total energy: -499.211944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.211944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.085576 (E_RNA) where: Base-Base interactions energy: -363.869 where: short stacking energy: -132.117 Base-Backbone interact. energy: -0.656 local terms energy: -138.560584 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 3.874 (S_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: -520.859563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.859563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.341190 (E_RNA) where: Base-Base interactions energy: -377.887 where: short stacking energy: -143.326 Base-Backbone interact. energy: 0.642 local terms energy: -149.096247 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -521.144775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.144775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.843353 (E_RNA) where: Base-Base interactions energy: -371.623 where: short stacking energy: -149.473 Base-Backbone interact. energy: -1.019 local terms energy: -150.201945 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 1.699 (S_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: 414 Temperature: 1.350000 Total energy: -505.190374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.190374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.742245 (E_RNA) where: Base-Base interactions energy: -358.767 where: short stacking energy: -137.236 Base-Backbone interact. energy: -0.836 local terms energy: -148.139716 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 2.552 (S_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: 415 Temperature: 0.900000 Total energy: -662.651491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.651491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.074304 (E_RNA) where: Base-Base interactions energy: -483.905 where: short stacking energy: -181.291 Base-Backbone interact. energy: 4.686 local terms energy: -183.854922 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -624.797775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.797775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.070789 (E_RNA) where: Base-Base interactions energy: -445.618 where: short stacking energy: -178.097 Base-Backbone interact. energy: -1.723 local terms energy: -179.730148 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 2.273 (S_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: 415 Temperature: 1.000000 Total energy: -610.026598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.026598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.183240 (E_RNA) where: Base-Base interactions energy: -429.307 where: short stacking energy: -169.106 Base-Backbone interact. energy: -1.169 local terms energy: -184.707430 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 5.157 (S_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: -591.704851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.704851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.254921 (E_RNA) where: Base-Base interactions energy: -411.026 where: short stacking energy: -162.915 Base-Backbone interact. energy: 0.167 local terms energy: -183.395238 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -568.967182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.967182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.425483 (E_RNA) where: Base-Base interactions energy: -401.861 where: short stacking energy: -150.592 Base-Backbone interact. energy: -1.216 local terms energy: -170.348855 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 4.458 (S_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: 415 Temperature: 1.150000 Total energy: -549.406602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.406602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.371742 (E_RNA) where: Base-Base interactions energy: -388.153 where: short stacking energy: -147.184 Base-Backbone interact. energy: -0.795 local terms energy: -161.423632 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 0.965 (S_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: 415 Temperature: 1.200000 Total energy: -501.196347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.196347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.499805 (E_RNA) where: Base-Base interactions energy: -352.003 where: short stacking energy: -136.636 Base-Backbone interact. energy: -0.141 local terms energy: -153.355743 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 4.303 (S_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: 415 Temperature: 1.250000 Total energy: -520.188428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.188428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.020872 (E_RNA) where: Base-Base interactions energy: -377.003 where: short stacking energy: -142.359 Base-Backbone interact. energy: -0.947 local terms energy: -147.070666 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -513.768304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.768304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.618096 (E_RNA) where: Base-Base interactions energy: -354.624 where: short stacking energy: -144.416 Base-Backbone interact. energy: -0.171 local terms energy: -161.822424 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 2.850 (S_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: 415 Temperature: 1.350000 Total energy: -505.099389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.099389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.450167 (E_RNA) where: Base-Base interactions energy: -361.327 where: short stacking energy: -143.249 Base-Backbone interact. energy: -0.838 local terms energy: -147.285351 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 4.351 (S_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: 416 Temperature: 0.900000 Total energy: -647.188174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.188174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.707177 (E_RNA) where: Base-Base interactions energy: -470.554 where: short stacking energy: -187.314 Base-Backbone interact. energy: -0.054 local terms energy: -177.099165 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -615.148279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.148279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.116669 (E_RNA) where: Base-Base interactions energy: -447.665 where: short stacking energy: -174.576 Base-Backbone interact. energy: -1.400 local terms energy: -171.051326 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 4.968 (S_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: 416 Temperature: 1.000000 Total energy: -592.233968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.233968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.747726 (E_RNA) where: Base-Base interactions energy: -421.324 where: short stacking energy: -160.842 Base-Backbone interact. energy: -1.247 local terms energy: -170.177002 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -592.684679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.684679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.491253 (E_RNA) where: Base-Base interactions energy: -426.195 where: short stacking energy: -155.499 Base-Backbone interact. energy: -1.391 local terms energy: -166.905522 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -549.173486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.173486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.647955 (E_RNA) where: Base-Base interactions energy: -392.216 where: short stacking energy: -144.609 Base-Backbone interact. energy: 0.257 local terms energy: -158.689028 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. 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: -561.863838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.863838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.362620 (E_RNA) where: Base-Base interactions energy: -394.170 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.105 local terms energy: -172.087524 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -550.186936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.186936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.293319 (E_RNA) where: Base-Base interactions energy: -389.787 where: short stacking energy: -148.384 Base-Backbone interact. energy: -1.633 local terms energy: -160.873292 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 2.106 (S_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: 416 Temperature: 1.250000 Total energy: -513.844788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.844788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.709597 (E_RNA) where: Base-Base interactions energy: -358.917 where: short stacking energy: -141.472 Base-Backbone interact. energy: 1.155 local terms energy: -157.947922 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -512.245097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.245097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.468350 (E_RNA) where: Base-Base interactions energy: -364.498 where: short stacking energy: -143.715 Base-Backbone interact. energy: 1.627 local terms energy: -153.596876 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 4.223 (S_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: 416 Temperature: 1.350000 Total energy: -489.200681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.200681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.304547 (E_RNA) where: Base-Base interactions energy: -356.011 where: short stacking energy: -142.174 Base-Backbone interact. energy: -0.892 local terms energy: -134.401675 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 2.104 (S_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: 417 Temperature: 0.900000 Total energy: -664.505584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.505584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.274738 (E_RNA) where: Base-Base interactions energy: -480.538 where: short stacking energy: -189.123 Base-Backbone interact. energy: -2.890 local terms energy: -181.846806 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 0.769 (S_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: 417 Temperature: 0.950000 Total energy: -598.897979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.897979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.402074 (E_RNA) where: Base-Base interactions energy: -416.246 where: short stacking energy: -163.703 Base-Backbone interact. energy: -1.599 local terms energy: -181.556868 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -612.128651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.128651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.855160 (E_RNA) where: Base-Base interactions energy: -441.429 where: short stacking energy: -159.329 Base-Backbone interact. energy: 0.175 local terms energy: -173.601614 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -44.103 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -589.351058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.351058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.431210 (E_RNA) where: Base-Base interactions energy: -427.748 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.754 local terms energy: -164.929087 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 4.080 (S_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: 417 Temperature: 1.100000 Total energy: -548.138030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.138030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.583767 (E_RNA) where: Base-Base interactions energy: -404.673 where: short stacking energy: -159.414 Base-Backbone interact. energy: 0.568 local terms energy: -148.479640 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -561.060872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.060872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.326949 (E_RNA) where: Base-Base interactions energy: -408.777 where: short stacking energy: -155.558 Base-Backbone interact. energy: -0.908 local terms energy: -151.641437 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -531.886672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.886672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.402868 (E_RNA) where: Base-Base interactions energy: -390.238 where: short stacking energy: -146.184 Base-Backbone interact. energy: -1.439 local terms energy: -142.725129 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -525.877883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.877883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.561053 (E_RNA) where: Base-Base interactions energy: -383.987 where: short stacking energy: -146.685 Base-Backbone interact. energy: -0.384 local terms energy: -142.190144 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 0.683 (S_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: 417 Temperature: 1.300000 Total energy: -495.818970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.818970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.960448 (E_RNA) where: Base-Base interactions energy: -338.113 where: short stacking energy: -130.195 Base-Backbone interact. energy: -1.163 local terms energy: -164.684879 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 8.141 (S_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: 417 Temperature: 1.350000 Total energy: -471.946457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.946457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.192185 (E_RNA) where: Base-Base interactions energy: -332.008 where: short stacking energy: -126.227 Base-Backbone interact. energy: -0.911 local terms energy: -142.273924 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 3.246 (S_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: 418 Temperature: 0.900000 Total energy: -627.350250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.350250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.757924 (E_RNA) where: Base-Base interactions energy: -438.913 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.207 local terms energy: -188.637636 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -641.983785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.983785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.807746 (E_RNA) where: Base-Base interactions energy: -456.727 where: short stacking energy: -171.938 Base-Backbone interact. energy: -1.723 local terms energy: -184.358064 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 0.824 (S_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: 418 Temperature: 1.000000 Total energy: -583.980333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.980333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.099517 (E_RNA) where: Base-Base interactions energy: -406.618 where: short stacking energy: -161.174 Base-Backbone interact. energy: -1.149 local terms energy: -177.332551 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -588.903457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.903457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.585424 (E_RNA) where: Base-Base interactions energy: -428.726 where: short stacking energy: -159.634 Base-Backbone interact. energy: -1.800 local terms energy: -163.059851 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -568.235750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.235750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.837847 (E_RNA) where: Base-Base interactions energy: -405.709 where: short stacking energy: -159.704 Base-Backbone interact. energy: -1.266 local terms energy: -163.863612 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 2.602 (S_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: 418 Temperature: 1.150000 Total energy: -547.588854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.588854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.438021 (E_RNA) where: Base-Base interactions energy: -396.308 where: short stacking energy: -152.995 Base-Backbone interact. energy: -0.690 local terms energy: -153.439775 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -538.913752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.913752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.437050 (E_RNA) where: Base-Base interactions energy: -385.572 where: short stacking energy: -151.954 Base-Backbone interact. energy: -1.223 local terms energy: -153.642178 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -532.890865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.890865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.080777 (E_RNA) where: Base-Base interactions energy: -377.930 where: short stacking energy: -136.944 Base-Backbone interact. energy: -0.509 local terms energy: -154.641210 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -494.273234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.273234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.534621 (E_RNA) where: Base-Base interactions energy: -345.071 where: short stacking energy: -140.983 Base-Backbone interact. energy: -0.297 local terms energy: -150.166260 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -474.416997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.416997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.758492 (E_RNA) where: Base-Base interactions energy: -351.270 where: short stacking energy: -131.915 Base-Backbone interact. energy: -0.789 local terms energy: -128.699819 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 6.341 (S_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: 419 Temperature: 0.900000 Total energy: -628.382990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.382990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.678574 (E_RNA) where: Base-Base interactions energy: -434.931 where: short stacking energy: -179.529 Base-Backbone interact. energy: -0.973 local terms energy: -192.774759 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -634.765683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.765683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.088780 (E_RNA) where: Base-Base interactions energy: -454.612 where: short stacking energy: -176.152 Base-Backbone interact. energy: 0.464 local terms energy: -182.940956 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 2.323 (S_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: 419 Temperature: 1.000000 Total energy: -593.901244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.901244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.147146 (E_RNA) where: Base-Base interactions energy: -423.775 where: short stacking energy: -157.543 Base-Backbone interact. energy: 0.123 local terms energy: -170.495040 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -587.879279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.879279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.074032 (E_RNA) where: Base-Base interactions energy: -430.181 where: short stacking energy: -179.387 Base-Backbone interact. energy: -1.733 local terms energy: -159.160212 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -551.848416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.848416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.042603 (E_RNA) where: Base-Base interactions energy: -387.852 where: short stacking energy: -160.632 Base-Backbone interact. energy: -0.567 local terms energy: -165.623407 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 2.194 (S_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: 419 Temperature: 1.150000 Total energy: -557.819555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.819555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.604991 (E_RNA) where: Base-Base interactions energy: -399.023 where: short stacking energy: -151.808 Base-Backbone interact. energy: -0.368 local terms energy: -160.214728 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -527.409014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.409014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.792501 (E_RNA) where: Base-Base interactions energy: -367.721 where: short stacking energy: -148.678 Base-Backbone interact. energy: -0.814 local terms energy: -160.258180 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -511.726441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.726441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.006750 (E_RNA) where: Base-Base interactions energy: -366.855 where: short stacking energy: -139.292 Base-Backbone interact. energy: 0.775 local terms energy: -146.926733 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -504.353598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.353598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.543044 (E_RNA) where: Base-Base interactions energy: -351.681 where: short stacking energy: -141.332 Base-Backbone interact. energy: 0.964 local terms energy: -154.825454 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -451.130773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.130773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.470373 (E_RNA) where: Base-Base interactions energy: -321.198 where: short stacking energy: -131.875 Base-Backbone interact. energy: -0.773 local terms energy: -133.499392 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 4.340 (S_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: -649.357478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.357478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.544474 (E_RNA) where: Base-Base interactions energy: -470.471 where: short stacking energy: -182.535 Base-Backbone interact. energy: -1.239 local terms energy: -177.834067 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.187 (S_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: 420 Temperature: 0.950000 Total energy: -625.787158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.787158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.929989 (E_RNA) where: Base-Base interactions energy: -439.237 where: short stacking energy: -180.889 Base-Backbone interact. energy: -1.271 local terms energy: -185.422449 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -35.991 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -44.749 Dist. restrs. and SS energy: 0.143 (S_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: 420 Temperature: 1.000000 Total energy: -597.242479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.242479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.256589 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -166.515 Base-Backbone interact. energy: -1.867 local terms energy: -168.013800 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -594.140630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.140630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.067838 (E_RNA) where: Base-Base interactions energy: -418.052 where: short stacking energy: -165.098 Base-Backbone interact. energy: -1.504 local terms energy: -178.511688 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 3.927 (S_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: 420 Temperature: 1.100000 Total energy: -582.017993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.017993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.943178 (E_RNA) where: Base-Base interactions energy: -407.611 where: short stacking energy: -152.752 Base-Backbone interact. energy: -1.895 local terms energy: -174.436903 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -560.569112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.569112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.959495 (E_RNA) where: Base-Base interactions energy: -399.860 where: short stacking energy: -151.801 Base-Backbone interact. energy: -0.581 local terms energy: -163.518726 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -528.703441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.703441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.656873 (E_RNA) where: Base-Base interactions energy: -381.747 where: short stacking energy: -150.558 Base-Backbone interact. energy: 0.837 local terms energy: -151.747358 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -523.402192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.402192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.447308 (E_RNA) where: Base-Base interactions energy: -387.541 where: short stacking energy: -147.832 Base-Backbone interact. energy: -0.646 local terms energy: -136.260300 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -482.723620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.723620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.970907 (E_RNA) where: Base-Base interactions energy: -355.935 where: short stacking energy: -130.455 Base-Backbone interact. energy: -0.712 local terms energy: -128.324419 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: 2.247 (S_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: 420 Temperature: 1.350000 Total energy: -499.873218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.873218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.300853 (E_RNA) where: Base-Base interactions energy: -367.030 where: short stacking energy: -127.564 Base-Backbone interact. energy: -0.350 local terms energy: -134.921392 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: 2.428 (S_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: -641.712773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.712773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.176481 (E_RNA) where: Base-Base interactions energy: -453.343 where: short stacking energy: -181.315 Base-Backbone interact. energy: -2.788 local terms energy: -186.045589 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 0.464 (S_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: 421 Temperature: 0.950000 Total energy: -610.001759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.001759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.780666 (E_RNA) where: Base-Base interactions energy: -427.792 where: short stacking energy: -173.051 Base-Backbone interact. energy: -1.659 local terms energy: -181.330016 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.779 (S_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: 421 Temperature: 1.000000 Total energy: -610.010335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.010335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.237815 (E_RNA) where: Base-Base interactions energy: -439.265 where: short stacking energy: -177.702 Base-Backbone interact. energy: -0.791 local terms energy: -170.181164 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -604.838488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.838488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.424959 (E_RNA) where: Base-Base interactions energy: -425.819 where: short stacking energy: -161.938 Base-Backbone interact. energy: 2.943 local terms energy: -183.548239 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: 1.586 (S_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: 421 Temperature: 1.100000 Total energy: -583.239563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.239563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.481799 (E_RNA) where: Base-Base interactions energy: -409.645 where: short stacking energy: -160.342 Base-Backbone interact. energy: -1.286 local terms energy: -173.550261 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -42.281 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -549.991542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.991542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.116849 (E_RNA) where: Base-Base interactions energy: -388.983 where: short stacking energy: -145.845 Base-Backbone interact. energy: -0.641 local terms energy: -165.493307 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -539.835791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.835791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.821629 (E_RNA) where: Base-Base interactions energy: -382.548 where: short stacking energy: -149.083 Base-Backbone interact. energy: 2.006 local terms energy: -162.279513 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -480.360521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.360521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.676427 (E_RNA) where: Base-Base interactions energy: -339.481 where: short stacking energy: -133.633 Base-Backbone interact. energy: -0.014 local terms energy: -144.180747 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -518.621707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.621707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.782061 (E_RNA) where: Base-Base interactions energy: -363.637 where: short stacking energy: -136.629 Base-Backbone interact. energy: -1.615 local terms energy: -154.530708 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 1.160 (S_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: 421 Temperature: 1.350000 Total energy: -499.358188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.358188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.832529 (E_RNA) where: Base-Base interactions energy: -360.524 where: short stacking energy: -141.773 Base-Backbone interact. energy: -1.081 local terms energy: -139.227196 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 1.474 (S_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: -621.793333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.793333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.195247 (E_RNA) where: Base-Base interactions energy: -431.472 where: short stacking energy: -171.580 Base-Backbone interact. energy: -0.959 local terms energy: -189.763858 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 0.402 (S_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: 422 Temperature: 0.950000 Total energy: -608.383429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.383429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.065357 (E_RNA) where: Base-Base interactions energy: -429.518 where: short stacking energy: -173.548 Base-Backbone interact. energy: -0.121 local terms energy: -184.426664 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -613.700617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.700617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.678294 (E_RNA) where: Base-Base interactions energy: -454.793 where: short stacking energy: -161.932 Base-Backbone interact. energy: 0.705 local terms energy: -160.590162 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.978 (S_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: 422 Temperature: 1.050000 Total energy: -576.185501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.185501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.751713 (E_RNA) where: Base-Base interactions energy: -414.020 where: short stacking energy: -163.440 Base-Backbone interact. energy: -1.222 local terms energy: -162.510017 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 1.566 (S_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: 422 Temperature: 1.100000 Total energy: -581.627135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.627135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.253965 (E_RNA) where: Base-Base interactions energy: -430.507 where: short stacking energy: -166.522 Base-Backbone interact. energy: -1.086 local terms energy: -150.661572 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -539.802029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.802029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.480322 (E_RNA) where: Base-Base interactions energy: -375.726 where: short stacking energy: -139.463 Base-Backbone interact. energy: -0.292 local terms energy: -166.462344 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -529.607586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.607586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.466319 (E_RNA) where: Base-Base interactions energy: -387.436 where: short stacking energy: -141.602 Base-Backbone interact. energy: -1.159 local terms energy: -146.871904 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -484.799043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.799043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.190418 (E_RNA) where: Base-Base interactions energy: -361.920 where: short stacking energy: -140.590 Base-Backbone interact. energy: -1.368 local terms energy: -123.902483 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -513.001660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.001660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.243993 (E_RNA) where: Base-Base interactions energy: -379.548 where: short stacking energy: -140.372 Base-Backbone interact. energy: 1.432 local terms energy: -136.128287 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -502.826083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.826083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.250996 (E_RNA) where: Base-Base interactions energy: -351.175 where: short stacking energy: -134.331 Base-Backbone interact. energy: -0.886 local terms energy: -154.190208 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 3.425 (S_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: -609.933573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.933573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.785538 (E_RNA) where: Base-Base interactions energy: -416.303 where: short stacking energy: -171.741 Base-Backbone interact. energy: -2.612 local terms energy: -192.869689 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -622.377951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.377951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.339086 (E_RNA) where: Base-Base interactions energy: -453.144 where: short stacking energy: -159.207 Base-Backbone interact. energy: 1.716 local terms energy: -171.911092 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.961 (S_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: 423 Temperature: 1.000000 Total energy: -600.531457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.531457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.338997 (E_RNA) where: Base-Base interactions energy: -432.149 where: short stacking energy: -161.295 Base-Backbone interact. energy: 1.164 local terms energy: -170.353966 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -576.227036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.227036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.904400 (E_RNA) where: Base-Base interactions energy: -404.255 where: short stacking energy: -155.246 Base-Backbone interact. energy: -0.843 local terms energy: -171.806227 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. 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: -582.478919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.478919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.097140 (E_RNA) where: Base-Base interactions energy: -415.012 where: short stacking energy: -158.863 Base-Backbone interact. energy: -2.390 local terms energy: -166.695293 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -555.477649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.477649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.258891 (E_RNA) where: Base-Base interactions energy: -392.815 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.124 local terms energy: -168.319914 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -514.699579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.699579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.469020 (E_RNA) where: Base-Base interactions energy: -384.155 where: short stacking energy: -138.155 Base-Backbone interact. energy: -1.937 local terms energy: -131.376865 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -522.463537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.463537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.769956 (E_RNA) where: Base-Base interactions energy: -368.714 where: short stacking energy: -142.810 Base-Backbone interact. energy: -1.682 local terms energy: -153.374548 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 1.306 (S_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: 423 Temperature: 1.300000 Total energy: -482.846381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.846381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.763136 (E_RNA) where: Base-Base interactions energy: -346.885 where: short stacking energy: -130.657 Base-Backbone interact. energy: -0.859 local terms energy: -137.019379 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -485.402227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.402227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.870348 (E_RNA) where: Base-Base interactions energy: -362.218 where: short stacking energy: -141.161 Base-Backbone interact. energy: -0.104 local terms energy: -135.548119 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 12.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -622.866148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.866148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.423652 (E_RNA) where: Base-Base interactions energy: -460.314 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.070 local terms energy: -163.039958 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -601.525471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.525471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.518075 (E_RNA) where: Base-Base interactions energy: -429.009 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.316 local terms energy: -173.193186 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 0.993 (S_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: 424 Temperature: 1.000000 Total energy: -600.588167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.588167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.047809 (E_RNA) where: Base-Base interactions energy: -435.289 where: short stacking energy: -175.701 Base-Backbone interact. energy: -1.946 local terms energy: -163.813299 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.460 (S_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: 424 Temperature: 1.050000 Total energy: -578.635836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.635836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.434185 (E_RNA) where: Base-Base interactions energy: -405.613 where: short stacking energy: -154.914 Base-Backbone interact. energy: -0.576 local terms energy: -173.245292 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -560.324189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.324189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.908696 (E_RNA) where: Base-Base interactions energy: -401.912 where: short stacking energy: -155.372 Base-Backbone interact. energy: 0.706 local terms energy: -159.702470 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.585 (S_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: 424 Temperature: 1.150000 Total energy: -555.622100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.622100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.328459 (E_RNA) where: Base-Base interactions energy: -384.648 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.648 local terms energy: -175.032331 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 4.706 (S_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: 424 Temperature: 1.200000 Total energy: -565.503584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.503584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.572428 (E_RNA) where: Base-Base interactions energy: -403.111 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.581 local terms energy: -162.880393 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 1.069 (S_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: -523.274205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.274205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.144754 (E_RNA) where: Base-Base interactions energy: -370.121 where: short stacking energy: -144.895 Base-Backbone interact. energy: -0.705 local terms energy: -153.318581 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -539.314541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.314541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.901022 (E_RNA) where: Base-Base interactions energy: -395.304 where: short stacking energy: -153.081 Base-Backbone interact. energy: -0.943 local terms energy: -145.653881 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -454.769432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.769432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.234739 (E_RNA) where: Base-Base interactions energy: -338.552 where: short stacking energy: -134.906 Base-Backbone interact. energy: 0.360 local terms energy: -125.042943 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 8.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -616.033220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.033220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.519148 (E_RNA) where: Base-Base interactions energy: -440.390 where: short stacking energy: -151.421 Base-Backbone interact. energy: -2.076 local terms energy: -178.053635 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -612.473889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.473889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.144061 (E_RNA) where: Base-Base interactions energy: -434.009 where: short stacking energy: -172.278 Base-Backbone interact. energy: -0.933 local terms energy: -179.201571 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 1.670 (S_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: 425 Temperature: 1.000000 Total energy: -612.107968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.107968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.441894 (E_RNA) where: Base-Base interactions energy: -426.714 where: short stacking energy: -171.999 Base-Backbone interact. energy: -1.792 local terms energy: -183.935909 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: 0.334 (S_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: 425 Temperature: 1.050000 Total energy: -585.620237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.620237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.193363 (E_RNA) where: Base-Base interactions energy: -418.631 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.922 local terms energy: -169.640409 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -539.263111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.263111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.186100 (E_RNA) where: Base-Base interactions energy: -378.873 where: short stacking energy: -158.384 Base-Backbone interact. energy: -1.455 local terms energy: -159.858257 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 0.923 (S_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: 425 Temperature: 1.150000 Total energy: -548.410853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.410853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.498449 (E_RNA) where: Base-Base interactions energy: -377.486 where: short stacking energy: -144.105 Base-Backbone interact. energy: 0.055 local terms energy: -173.067143 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 2.088 (S_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: 425 Temperature: 1.200000 Total energy: -532.231989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.231989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.419988 (E_RNA) where: Base-Base interactions energy: -381.199 where: short stacking energy: -157.106 Base-Backbone interact. energy: -0.153 local terms energy: -154.067539 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 3.188 (S_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: 425 Temperature: 1.250000 Total energy: -514.033993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.033993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.009912 (E_RNA) where: Base-Base interactions energy: -382.003 where: short stacking energy: -153.320 Base-Backbone interact. energy: 5.607 local terms energy: -142.613842 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 4.976 (S_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: 425 Temperature: 1.300000 Total energy: -507.882152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.882152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.133874 (E_RNA) where: Base-Base interactions energy: -356.562 where: short stacking energy: -133.736 Base-Backbone interact. energy: 0.581 local terms energy: -154.152973 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -34.242 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -437.512463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.512463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.242041 (E_RNA) where: Base-Base interactions energy: -331.658 where: short stacking energy: -141.610 Base-Backbone interact. energy: -0.554 local terms energy: -110.030602 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 4.730 (S_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: -628.556355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.556355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.932228 (E_RNA) where: Base-Base interactions energy: -444.823 where: short stacking energy: -178.607 Base-Backbone interact. energy: -0.603 local terms energy: -183.506353 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -613.442432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.442432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.162652 (E_RNA) where: Base-Base interactions energy: -446.085 where: short stacking energy: -157.163 Base-Backbone interact. energy: -1.474 local terms energy: -168.603585 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 2.720 (S_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: 426 Temperature: 1.000000 Total energy: -579.016287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.016287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.916579 (E_RNA) where: Base-Base interactions energy: -417.184 where: short stacking energy: -171.924 Base-Backbone interact. energy: -0.552 local terms energy: -162.180367 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 0.900 (S_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: 426 Temperature: 1.050000 Total energy: -596.356905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.356905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.012873 (E_RNA) where: Base-Base interactions energy: -426.422 where: short stacking energy: -151.095 Base-Backbone interact. energy: -0.109 local terms energy: -170.481658 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -563.791678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.791678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.366982 (E_RNA) where: Base-Base interactions energy: -391.192 where: short stacking energy: -148.097 Base-Backbone interact. energy: 0.073 local terms energy: -175.248510 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -545.570178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.570178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.550462 (E_RNA) where: Base-Base interactions energy: -381.616 where: short stacking energy: -144.028 Base-Backbone interact. energy: 0.879 local terms energy: -165.813881 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 0.980 (S_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: 426 Temperature: 1.200000 Total energy: -529.913601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.913601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.636568 (E_RNA) where: Base-Base interactions energy: -393.882 where: short stacking energy: -139.893 Base-Backbone interact. energy: -0.249 local terms energy: -139.505960 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -508.078463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.078463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.151817 (E_RNA) where: Base-Base interactions energy: -377.416 where: short stacking energy: -141.381 Base-Backbone interact. energy: -2.352 local terms energy: -130.384352 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 2.073 (S_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: 426 Temperature: 1.300000 Total energy: -501.745881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.745881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.541989 (E_RNA) where: Base-Base interactions energy: -370.594 where: short stacking energy: -140.639 Base-Backbone interact. energy: 1.297 local terms energy: -135.244539 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -32.837 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -448.454977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.454977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.891647 (E_RNA) where: Base-Base interactions energy: -310.977 where: short stacking energy: -114.653 Base-Backbone interact. energy: -0.645 local terms energy: -143.269512 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: 6.437 (S_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: -625.179731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.179731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.542830 (E_RNA) where: Base-Base interactions energy: -436.081 where: short stacking energy: -157.750 Base-Backbone interact. energy: -0.806 local terms energy: -188.656130 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.363 (S_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: 427 Temperature: 0.950000 Total energy: -626.449166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.449166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.941625 (E_RNA) where: Base-Base interactions energy: -445.128 where: short stacking energy: -178.939 Base-Backbone interact. energy: -1.282 local terms energy: -180.531810 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -603.314926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.314926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.483840 (E_RNA) where: Base-Base interactions energy: -424.467 where: short stacking energy: -170.759 Base-Backbone interact. energy: -2.255 local terms energy: -180.761477 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 4.169 (S_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: 427 Temperature: 1.050000 Total energy: -606.443216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.443216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.103587 (E_RNA) where: Base-Base interactions energy: -437.734 where: short stacking energy: -165.565 Base-Backbone interact. energy: -1.219 local terms energy: -168.150306 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -549.220364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.220364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.428888 (E_RNA) where: Base-Base interactions energy: -391.968 where: short stacking energy: -162.932 Base-Backbone interact. energy: -1.653 local terms energy: -162.807586 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -539.733770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.733770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.973013 (E_RNA) where: Base-Base interactions energy: -390.189 where: short stacking energy: -148.496 Base-Backbone interact. energy: 0.475 local terms energy: -151.259154 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 1.239 (S_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: 427 Temperature: 1.200000 Total energy: -518.138857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.138857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.280757 (E_RNA) where: Base-Base interactions energy: -387.130 where: short stacking energy: -155.473 Base-Backbone interact. energy: 0.737 local terms energy: -136.887262 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -532.268742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.268742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.584501 (E_RNA) where: Base-Base interactions energy: -378.715 where: short stacking energy: -146.916 Base-Backbone interact. energy: -0.071 local terms energy: -157.798837 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 4.316 (S_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: 427 Temperature: 1.300000 Total energy: -516.585896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.585896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.613312 (E_RNA) where: Base-Base interactions energy: -366.280 where: short stacking energy: -140.513 Base-Backbone interact. energy: -0.790 local terms energy: -150.542737 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -429.909981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.909981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.727282 (E_RNA) where: Base-Base interactions energy: -314.610 where: short stacking energy: -107.913 Base-Backbone interact. energy: -0.040 local terms energy: -121.076631 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 5.817 (S_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: 428 Temperature: 0.900000 Total energy: -648.847514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.847514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.228731 (E_RNA) where: Base-Base interactions energy: -463.833 where: short stacking energy: -162.432 Base-Backbone interact. energy: -2.140 local terms energy: -183.256363 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 0.381 (S_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: 428 Temperature: 0.950000 Total energy: -618.708467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.708467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.419652 (E_RNA) where: Base-Base interactions energy: -443.564 where: short stacking energy: -171.593 Base-Backbone interact. energy: 0.353 local terms energy: -176.208783 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -618.886027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.886027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.247249 (E_RNA) where: Base-Base interactions energy: -447.098 where: short stacking energy: -159.881 Base-Backbone interact. energy: -1.731 local terms energy: -171.417897 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -582.850057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.850057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.071350 (E_RNA) where: Base-Base interactions energy: -431.782 where: short stacking energy: -161.385 Base-Backbone interact. energy: 0.159 local terms energy: -155.449189 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -549.327418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.327418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.949668 (E_RNA) where: Base-Base interactions energy: -386.676 where: short stacking energy: -140.841 Base-Backbone interact. energy: 0.224 local terms energy: -164.496788 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 1.622 (S_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: 428 Temperature: 1.150000 Total energy: -562.734119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.734119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.821008 (E_RNA) where: Base-Base interactions energy: -406.919 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.608 local terms energy: -156.293408 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 1.087 (S_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: 428 Temperature: 1.200000 Total energy: -540.752832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.752832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.349717 (E_RNA) where: Base-Base interactions energy: -376.060 where: short stacking energy: -143.862 Base-Backbone interact. energy: 1.509 local terms energy: -166.798877 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -543.663376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.663376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.872567 (E_RNA) where: Base-Base interactions energy: -381.454 where: short stacking energy: -150.406 Base-Backbone interact. energy: 0.562 local terms energy: -162.980083 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -42.203 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.209 (S_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: 428 Temperature: 1.300000 Total energy: -538.323334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.323334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.509101 (E_RNA) where: Base-Base interactions energy: -390.869 where: short stacking energy: -149.721 Base-Backbone interact. energy: 2.447 local terms energy: -151.087655 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -420.816077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.816077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.254550 (E_RNA) where: Base-Base interactions energy: -309.247 where: short stacking energy: -106.213 Base-Backbone interact. energy: -0.246 local terms energy: -116.761144 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 5.438 (S_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: 429 Temperature: 0.900000 Total energy: -651.914739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.914739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.548693 (E_RNA) where: Base-Base interactions energy: -477.149 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.120 local terms energy: -175.279783 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 0.634 (S_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: 429 Temperature: 0.950000 Total energy: -626.502448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.502448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.121146 (E_RNA) where: Base-Base interactions energy: -460.879 where: short stacking energy: -170.546 Base-Backbone interact. energy: -1.275 local terms energy: -167.967591 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -36.216 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 3.619 (S_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: 429 Temperature: 1.000000 Total energy: -642.268110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.268110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.733374 (E_RNA) where: Base-Base interactions energy: -463.404 where: short stacking energy: -178.030 Base-Backbone interact. energy: 0.154 local terms energy: -180.483163 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -585.660067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.660067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.433646 (E_RNA) where: Base-Base interactions energy: -425.381 where: short stacking energy: -152.736 Base-Backbone interact. energy: -0.563 local terms energy: -165.489675 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -557.942868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.942868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.868591 (E_RNA) where: Base-Base interactions energy: -404.812 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.072 local terms energy: -154.984777 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 1.926 (S_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: 429 Temperature: 1.150000 Total energy: -597.224703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.224703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.273255 (E_RNA) where: Base-Base interactions energy: -437.630 where: short stacking energy: -160.514 Base-Backbone interact. energy: -1.677 local terms energy: -158.965683 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: 1.049 (S_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: 429 Temperature: 1.200000 Total energy: -560.462636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.462636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.951676 (E_RNA) where: Base-Base interactions energy: -393.179 where: short stacking energy: -146.788 Base-Backbone interact. energy: -1.030 local terms energy: -166.742891 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -523.203027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.203027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.033851 (E_RNA) where: Base-Base interactions energy: -367.681 where: short stacking energy: -145.003 Base-Backbone interact. energy: -0.537 local terms energy: -155.815948 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.831 (S_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: -522.208848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.208848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.591255 (E_RNA) where: Base-Base interactions energy: -378.930 where: short stacking energy: -152.895 Base-Backbone interact. energy: -0.785 local terms energy: -145.876489 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -413.938595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.938595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.613992 (E_RNA) where: Base-Base interactions energy: -311.019 where: short stacking energy: -117.350 Base-Backbone interact. energy: -0.349 local terms energy: -114.245518 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -21.374 Dist. restrs. and SS energy: 11.675 (S_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: 430 Temperature: 0.900000 Total energy: -633.269665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.269665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.458895 (E_RNA) where: Base-Base interactions energy: -455.226 where: short stacking energy: -161.797 Base-Backbone interact. energy: -1.276 local terms energy: -179.956895 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -639.219250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.219250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.130136 (E_RNA) where: Base-Base interactions energy: -463.558 where: short stacking energy: -172.793 Base-Backbone interact. energy: -1.368 local terms energy: -175.204314 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -42.702 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -622.557789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.557789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.727119 (E_RNA) where: Base-Base interactions energy: -443.538 where: short stacking energy: -178.483 Base-Backbone interact. energy: -1.636 local terms energy: -184.552866 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 7.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -598.950201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.950201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.995874 (E_RNA) where: Base-Base interactions energy: -428.502 where: short stacking energy: -153.190 Base-Backbone interact. energy: -2.378 local terms energy: -173.115664 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 5.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -595.660620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.660620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.478256 (E_RNA) where: Base-Base interactions energy: -428.538 where: short stacking energy: -159.363 Base-Backbone interact. energy: -2.094 local terms energy: -165.846806 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -544.561164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.561164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.176891 (E_RNA) where: Base-Base interactions energy: -393.466 where: short stacking energy: -164.834 Base-Backbone interact. energy: -1.505 local terms energy: -152.206472 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 2.616 (S_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: 430 Temperature: 1.200000 Total energy: -555.692644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.692644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.601579 (E_RNA) where: Base-Base interactions energy: -400.602 where: short stacking energy: -156.379 Base-Backbone interact. energy: -1.078 local terms energy: -154.921898 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -527.938849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.938849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.699431 (E_RNA) where: Base-Base interactions energy: -368.933 where: short stacking energy: -142.325 Base-Backbone interact. energy: -0.637 local terms energy: -159.129363 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 0.761 (S_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: 430 Temperature: 1.300000 Total energy: -511.232776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.232776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.847670 (E_RNA) where: Base-Base interactions energy: -378.786 where: short stacking energy: -143.404 Base-Backbone interact. energy: -1.659 local terms energy: -132.402678 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -430.689599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.689599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.961179 (E_RNA) where: Base-Base interactions energy: -309.776 where: short stacking energy: -111.165 Base-Backbone interact. energy: -1.482 local terms energy: -126.703336 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 7.272 (S_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: 431 Temperature: 0.900000 Total energy: -646.334318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.334318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.403803 (E_RNA) where: Base-Base interactions energy: -463.164 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.578 local terms energy: -183.661219 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -626.539111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.539111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.149675 (E_RNA) where: Base-Base interactions energy: -442.737 where: short stacking energy: -164.225 Base-Backbone interact. energy: -2.255 local terms energy: -182.157389 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 0.611 (S_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: 431 Temperature: 1.000000 Total energy: -612.702209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.702209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.672633 (E_RNA) where: Base-Base interactions energy: -431.989 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.078 local terms energy: -181.605369 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -598.540501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.540501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.561357 (E_RNA) where: Base-Base interactions energy: -438.974 where: short stacking energy: -160.921 Base-Backbone interact. energy: 1.170 local terms energy: -166.757558 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -584.976912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.976912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.451653 (E_RNA) where: Base-Base interactions energy: -422.204 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.502 local terms energy: -163.745543 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 1.475 (S_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: -575.977454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.977454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.563622 (E_RNA) where: Base-Base interactions energy: -417.067 where: short stacking energy: -158.270 Base-Backbone interact. energy: -0.329 local terms energy: -159.167140 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -534.034228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.034228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.963810 (E_RNA) where: Base-Base interactions energy: -379.732 where: short stacking energy: -146.309 Base-Backbone interact. energy: -1.513 local terms energy: -155.719059 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -517.792360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.792360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.875254 (E_RNA) where: Base-Base interactions energy: -367.554 where: short stacking energy: -137.233 Base-Backbone interact. energy: -0.528 local terms energy: -152.794115 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 3.083 (S_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: 431 Temperature: 1.300000 Total energy: -517.333525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.333525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.730780 (E_RNA) where: Base-Base interactions energy: -373.972 where: short stacking energy: -149.899 Base-Backbone interact. energy: 1.986 local terms energy: -146.745018 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -440.786166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.786166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.136220 (E_RNA) where: Base-Base interactions energy: -315.870 where: short stacking energy: -128.404 Base-Backbone interact. energy: -0.061 local terms energy: -130.205130 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -30.365 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -631.768080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.768080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.949749 (E_RNA) where: Base-Base interactions energy: -457.998 where: short stacking energy: -174.470 Base-Backbone interact. energy: -1.913 local terms energy: -172.038872 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 0.182 (S_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: 432 Temperature: 0.950000 Total energy: -631.595422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.595422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.719587 (E_RNA) where: Base-Base interactions energy: -458.950 where: short stacking energy: -173.982 Base-Backbone interact. energy: -1.973 local terms energy: -176.796314 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 6.124 (S_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: 432 Temperature: 1.000000 Total energy: -615.982130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.982130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.262611 (E_RNA) where: Base-Base interactions energy: -443.111 where: short stacking energy: -164.777 Base-Backbone interact. energy: 1.009 local terms energy: -174.160498 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -594.871980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.871980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.735806 (E_RNA) where: Base-Base interactions energy: -430.739 where: short stacking energy: -176.165 Base-Backbone interact. energy: -1.428 local terms energy: -165.569486 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: 2.864 (S_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: 432 Temperature: 1.100000 Total energy: -577.895834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.895834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.028077 (E_RNA) where: Base-Base interactions energy: -409.747 where: short stacking energy: -154.116 Base-Backbone interact. energy: -1.671 local terms energy: -167.610010 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 1.132 (S_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: 432 Temperature: 1.150000 Total energy: -577.988058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.988058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.208715 (E_RNA) where: Base-Base interactions energy: -423.399 where: short stacking energy: -153.726 Base-Backbone interact. energy: -0.502 local terms energy: -158.307394 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -543.671770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.671770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.811093 (E_RNA) where: Base-Base interactions energy: -397.009 where: short stacking energy: -145.046 Base-Backbone interact. energy: -0.819 local terms energy: -147.982921 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -497.791729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.791729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.867231 (E_RNA) where: Base-Base interactions energy: -353.398 where: short stacking energy: -137.989 Base-Backbone interact. energy: -0.347 local terms energy: -145.121723 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 1.076 (S_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: -510.511086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.511086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.848970 (E_RNA) where: Base-Base interactions energy: -366.760 where: short stacking energy: -140.522 Base-Backbone interact. energy: -1.391 local terms energy: -143.697994 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -446.218399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.218399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.813751 (E_RNA) where: Base-Base interactions energy: -329.816 where: short stacking energy: -125.203 Base-Backbone interact. energy: 2.148 local terms energy: -122.145809 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -23.780 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -645.646713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.646713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.768198 (E_RNA) where: Base-Base interactions energy: -466.111 where: short stacking energy: -166.864 Base-Backbone interact. energy: -1.255 local terms energy: -179.402075 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 1.121 (S_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: 433 Temperature: 0.950000 Total energy: -630.098539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.098539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.375003 (E_RNA) where: Base-Base interactions energy: -467.235 where: short stacking energy: -169.271 Base-Backbone interact. energy: -1.657 local terms energy: -167.483106 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -617.329976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.329976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.723184 (E_RNA) where: Base-Base interactions energy: -436.497 where: short stacking energy: -173.493 Base-Backbone interact. energy: -1.480 local terms energy: -179.745971 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -583.219378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.219378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.599340 (E_RNA) where: Base-Base interactions energy: -419.833 where: short stacking energy: -162.069 Base-Backbone interact. energy: -2.472 local terms energy: -162.293647 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 1.380 (S_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: 433 Temperature: 1.100000 Total energy: -576.417301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.417301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.088459 (E_RNA) where: Base-Base interactions energy: -408.997 where: short stacking energy: -163.125 Base-Backbone interact. energy: -1.712 local terms energy: -166.379976 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -571.220990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.220990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.985170 (E_RNA) where: Base-Base interactions energy: -422.852 where: short stacking energy: -157.947 Base-Backbone interact. energy: 1.144 local terms energy: -152.276798 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 2.764 (S_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: 433 Temperature: 1.200000 Total energy: -552.842449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.842449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.407850 (E_RNA) where: Base-Base interactions energy: -400.029 where: short stacking energy: -153.561 Base-Backbone interact. energy: 0.320 local terms energy: -158.698982 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 5.565 (S_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: -534.052154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.052154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.574660 (E_RNA) where: Base-Base interactions energy: -383.020 where: short stacking energy: -152.564 Base-Backbone interact. energy: 0.400 local terms energy: -151.955264 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -496.000173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.000173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.100201 (E_RNA) where: Base-Base interactions energy: -361.603 where: short stacking energy: -138.123 Base-Backbone interact. energy: 1.037 local terms energy: -138.534178 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -442.186733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.186733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.477007 (E_RNA) where: Base-Base interactions energy: -329.163 where: short stacking energy: -123.615 Base-Backbone interact. energy: -0.156 local terms energy: -115.158442 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 2.290 (S_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: 434 Temperature: 0.900000 Total energy: -634.000029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.000029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.197865 (E_RNA) where: Base-Base interactions energy: -457.498 where: short stacking energy: -172.864 Base-Backbone interact. energy: 0.183 local terms energy: -176.882642 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -629.612633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.612633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.856938 (E_RNA) where: Base-Base interactions energy: -455.983 where: short stacking energy: -155.214 Base-Backbone interact. energy: 0.827 local terms energy: -174.701053 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -596.906117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.906117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.244969 (E_RNA) where: Base-Base interactions energy: -427.095 where: short stacking energy: -166.836 Base-Backbone interact. energy: -1.454 local terms energy: -168.696669 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -596.324232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.324232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.528504 (E_RNA) where: Base-Base interactions energy: -432.965 where: short stacking energy: -181.989 Base-Backbone interact. energy: -0.609 local terms energy: -165.954459 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -558.756266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.756266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.214781 (E_RNA) where: Base-Base interactions energy: -397.336 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.681 local terms energy: -162.197893 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 1.459 (S_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: 434 Temperature: 1.150000 Total energy: -556.589472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.589472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.672486 (E_RNA) where: Base-Base interactions energy: -398.498 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.982 local terms energy: -159.192077 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 2.083 (S_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: 434 Temperature: 1.200000 Total energy: -539.082756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.082756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.828747 (E_RNA) where: Base-Base interactions energy: -383.492 where: short stacking energy: -151.187 Base-Backbone interact. energy: 0.133 local terms energy: -159.469564 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 3.746 (S_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: -529.018288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.018288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.783556 (E_RNA) where: Base-Base interactions energy: -376.174 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.368 local terms energy: -155.242082 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -444.705080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.705080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.948330 (E_RNA) where: Base-Base interactions energy: -313.973 where: short stacking energy: -120.115 Base-Backbone interact. energy: 1.354 local terms energy: -137.329366 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -25.798 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -469.543804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.543804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.629948 (E_RNA) where: Base-Base interactions energy: -323.472 where: short stacking energy: -130.105 Base-Backbone interact. energy: -0.185 local terms energy: -152.973001 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 7.086 (S_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: 435 Temperature: 0.900000 Total energy: -643.105347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.105347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.601661 (E_RNA) where: Base-Base interactions energy: -466.695 where: short stacking energy: -169.809 Base-Backbone interact. energy: 0.821 local terms energy: -181.727660 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 4.496 (S_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: -633.364588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.364588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.734429 (E_RNA) where: Base-Base interactions energy: -458.057 where: short stacking energy: -165.773 Base-Backbone interact. energy: -1.576 local terms energy: -174.101463 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 0.370 (S_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: 435 Temperature: 1.000000 Total energy: -598.549298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.549298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.397011 (E_RNA) where: Base-Base interactions energy: -429.317 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.962 local terms energy: -169.117593 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -582.704741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.704741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.436964 (E_RNA) where: Base-Base interactions energy: -414.104 where: short stacking energy: -167.532 Base-Backbone interact. energy: 0.700 local terms energy: -170.032429 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -579.092455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.092455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.891066 (E_RNA) where: Base-Base interactions energy: -413.345 where: short stacking energy: -153.801 Base-Backbone interact. energy: -2.308 local terms energy: -164.238292 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.799 (S_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: -539.317016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.317016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.197243 (E_RNA) where: Base-Base interactions energy: -384.776 where: short stacking energy: -152.664 Base-Backbone interact. energy: -0.505 local terms energy: -154.916833 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -529.655408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.655408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.200766 (E_RNA) where: Base-Base interactions energy: -377.915 where: short stacking energy: -139.902 Base-Backbone interact. energy: 0.365 local terms energy: -155.650115 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 3.545 (S_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: -537.662930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.662930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.312601 (E_RNA) where: Base-Base interactions energy: -381.791 where: short stacking energy: -149.614 Base-Backbone interact. energy: 1.933 local terms energy: -158.454090 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -458.543851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.543851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.242401 (E_RNA) where: Base-Base interactions energy: -324.462 where: short stacking energy: -124.134 Base-Backbone interact. energy: 0.219 local terms energy: -142.998716 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 8.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -472.722700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.722700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.046283 (E_RNA) where: Base-Base interactions energy: -348.586 where: short stacking energy: -139.783 Base-Backbone interact. energy: 0.707 local terms energy: -132.167504 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 7.324 (S_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: 436 Temperature: 0.900000 Total energy: -641.545394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.545394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.894095 (E_RNA) where: Base-Base interactions energy: -466.412 where: short stacking energy: -176.133 Base-Backbone interact. energy: -1.171 local terms energy: -175.311728 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 1.349 (S_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: -630.208241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.208241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.037432 (E_RNA) where: Base-Base interactions energy: -457.064 where: short stacking energy: -164.473 Base-Backbone interact. energy: 4.465 local terms energy: -179.439147 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 1.829 (S_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: 436 Temperature: 1.000000 Total energy: -606.241134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.241134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.883862 (E_RNA) where: Base-Base interactions energy: -426.607 where: short stacking energy: -169.254 Base-Backbone interact. energy: 0.007 local terms energy: -181.284581 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -577.521785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.521785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.360771 (E_RNA) where: Base-Base interactions energy: -408.993 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.627 local terms energy: -170.740401 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 2.839 (S_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: 436 Temperature: 1.100000 Total energy: -575.493043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.493043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.378256 (E_RNA) where: Base-Base interactions energy: -430.133 where: short stacking energy: -162.888 Base-Backbone interact. energy: 4.555 local terms energy: -150.800039 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -557.606916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.606916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.149164 (E_RNA) where: Base-Base interactions energy: -395.073 where: short stacking energy: -149.592 Base-Backbone interact. energy: -0.758 local terms energy: -166.318115 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 4.542 (S_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: 436 Temperature: 1.200000 Total energy: -548.240037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.240037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.199521 (E_RNA) where: Base-Base interactions energy: -390.175 where: short stacking energy: -154.050 Base-Backbone interact. energy: 3.183 local terms energy: -163.207876 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 1.959 (S_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: -533.798044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.798044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.216103 (E_RNA) where: Base-Base interactions energy: -381.086 where: short stacking energy: -149.584 Base-Backbone interact. energy: -0.232 local terms energy: -154.897625 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -486.319100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.319100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.532584 (E_RNA) where: Base-Base interactions energy: -343.091 where: short stacking energy: -129.693 Base-Backbone interact. energy: -1.286 local terms energy: -150.155538 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 8.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -440.135681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.135681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.360274 (E_RNA) where: Base-Base interactions energy: -320.367 where: short stacking energy: -129.810 Base-Backbone interact. energy: 4.314 local terms energy: -132.307219 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 8.225 (S_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: 437 Temperature: 0.900000 Total energy: -644.786186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.786186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.005367 (E_RNA) where: Base-Base interactions energy: -452.368 where: short stacking energy: -179.713 Base-Backbone interact. energy: -1.743 local terms energy: -192.893815 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 2.219 (S_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: 437 Temperature: 0.950000 Total energy: -635.665311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.665311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.076309 (E_RNA) where: Base-Base interactions energy: -469.139 where: short stacking energy: -167.784 Base-Backbone interact. energy: 1.453 local terms energy: -168.390241 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 0.411 (S_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: 437 Temperature: 1.000000 Total energy: -625.195109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.195109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.521948 (E_RNA) where: Base-Base interactions energy: -450.843 where: short stacking energy: -179.060 Base-Backbone interact. energy: -0.572 local terms energy: -175.107454 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -579.486792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.486792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.863040 (E_RNA) where: Base-Base interactions energy: -429.081 where: short stacking energy: -171.335 Base-Backbone interact. energy: 1.793 local terms energy: -158.575273 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 6.376 (S_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: 437 Temperature: 1.100000 Total energy: -583.687264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.687264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.648489 (E_RNA) where: Base-Base interactions energy: -421.964 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.763 local terms energy: -161.921011 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -548.410665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.410665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.846553 (E_RNA) where: Base-Base interactions energy: -398.769 where: short stacking energy: -158.999 Base-Backbone interact. energy: -0.368 local terms energy: -150.709800 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 1.436 (S_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: 437 Temperature: 1.200000 Total energy: -535.792618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.792618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.728305 (E_RNA) where: Base-Base interactions energy: -389.524 where: short stacking energy: -146.395 Base-Backbone interact. energy: -1.764 local terms energy: -146.439694 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 1.936 (S_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: 437 Temperature: 1.250000 Total energy: -528.723405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.723405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.775305 (E_RNA) where: Base-Base interactions energy: -375.446 where: short stacking energy: -134.379 Base-Backbone interact. energy: 1.592 local terms energy: -156.921692 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -31.918 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -489.943545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.943545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.244451 (E_RNA) where: Base-Base interactions energy: -360.465 where: short stacking energy: -134.711 Base-Backbone interact. energy: -0.964 local terms energy: -132.815386 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -428.915923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.915923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.076684 (E_RNA) where: Base-Base interactions energy: -310.815 where: short stacking energy: -120.483 Base-Backbone interact. energy: -1.254 local terms energy: -122.007443 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -12.457 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -25.799 Dist. restrs. and SS energy: 5.161 (S_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: 438 Temperature: 0.900000 Total energy: -651.442098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.442098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.995343 (E_RNA) where: Base-Base interactions energy: -463.935 where: short stacking energy: -180.271 Base-Backbone interact. energy: -1.008 local terms energy: -187.052629 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 0.553 (S_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: 438 Temperature: 0.950000 Total energy: -627.312248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.312248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.901874 (E_RNA) where: Base-Base interactions energy: -448.131 where: short stacking energy: -165.808 Base-Backbone interact. energy: -1.991 local terms energy: -178.780293 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -614.166500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.166500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.014607 (E_RNA) where: Base-Base interactions energy: -441.859 where: short stacking energy: -167.346 Base-Backbone interact. energy: 3.600 local terms energy: -176.756101 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -600.485098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.485098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.883825 (E_RNA) where: Base-Base interactions energy: -426.029 where: short stacking energy: -167.510 Base-Backbone interact. energy: -1.822 local terms energy: -175.032451 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 2.399 (S_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: 438 Temperature: 1.100000 Total energy: -573.720117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.720117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.623193 (E_RNA) where: Base-Base interactions energy: -411.393 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.808 local terms energy: -163.422271 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -531.713984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.713984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.851944 (E_RNA) where: Base-Base interactions energy: -366.693 where: short stacking energy: -150.548 Base-Backbone interact. energy: -1.459 local terms energy: -166.699643 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -562.656971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.656971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.765354 (E_RNA) where: Base-Base interactions energy: -400.330 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.577 local terms energy: -162.858477 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 1.108 (S_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: 438 Temperature: 1.250000 Total energy: -528.609916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.609916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.165399 (E_RNA) where: Base-Base interactions energy: -370.966 where: short stacking energy: -143.295 Base-Backbone interact. energy: -1.459 local terms energy: -157.739756 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -499.268956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.268956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.036084 (E_RNA) where: Base-Base interactions energy: -353.314 where: short stacking energy: -132.491 Base-Backbone interact. energy: 1.304 local terms energy: -149.026594 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -416.024626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.024626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.193371 (E_RNA) where: Base-Base interactions energy: -308.631 where: short stacking energy: -123.582 Base-Backbone interact. energy: 1.621 local terms energy: -120.182486 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 11.169 (S_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: 439 Temperature: 0.900000 Total energy: -660.883209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.883209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.556265 (E_RNA) where: Base-Base interactions energy: -482.764 where: short stacking energy: -186.622 Base-Backbone interact. energy: -1.169 local terms energy: -177.623455 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 0.673 (S_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: -626.078535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.078535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.600296 (E_RNA) where: Base-Base interactions energy: -460.841 where: short stacking energy: -159.629 Base-Backbone interact. energy: 0.416 local terms energy: -166.175283 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -610.759403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.759403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.098389 (E_RNA) where: Base-Base interactions energy: -446.306 where: short stacking energy: -169.910 Base-Backbone interact. energy: 1.793 local terms energy: -168.585615 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -606.061787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.061787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.831772 (E_RNA) where: Base-Base interactions energy: -444.353 where: short stacking energy: -165.133 Base-Backbone interact. energy: 2.529 local terms energy: -166.007664 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 1.770 (S_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: 439 Temperature: 1.100000 Total energy: -556.607923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.607923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.545911 (E_RNA) where: Base-Base interactions energy: -404.446 where: short stacking energy: -155.696 Base-Backbone interact. energy: 2.086 local terms energy: -159.186106 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -554.980016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.980016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.719722 (E_RNA) where: Base-Base interactions energy: -401.818 where: short stacking energy: -149.973 Base-Backbone interact. energy: -1.010 local terms energy: -152.891948 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: 0.740 (S_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: 439 Temperature: 1.200000 Total energy: -551.019451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.019451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.779716 (E_RNA) where: Base-Base interactions energy: -383.809 where: short stacking energy: -152.841 Base-Backbone interact. energy: -0.628 local terms energy: -168.342213 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 1.760 (S_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: 439 Temperature: 1.250000 Total energy: -521.295332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.295332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.148106 (E_RNA) where: Base-Base interactions energy: -363.706 where: short stacking energy: -144.921 Base-Backbone interact. energy: -0.823 local terms energy: -159.618984 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -471.071008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.071008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.684947 (E_RNA) where: Base-Base interactions energy: -331.990 where: short stacking energy: -130.471 Base-Backbone interact. energy: -1.077 local terms energy: -145.617695 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -28.954 Dist. restrs. and SS energy: 7.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -411.197168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.197168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.849708 (E_RNA) where: Base-Base interactions energy: -302.370 where: short stacking energy: -112.933 Base-Backbone interact. energy: 3.445 local terms energy: -118.924572 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 6.653 (S_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: 440 Temperature: 0.900000 Total energy: -648.637368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.637368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.892246 (E_RNA) where: Base-Base interactions energy: -476.074 where: short stacking energy: -181.687 Base-Backbone interact. energy: -2.059 local terms energy: -170.758578 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.255 (S_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: 440 Temperature: 0.950000 Total energy: -638.216914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.216914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.417327 (E_RNA) where: Base-Base interactions energy: -461.521 where: short stacking energy: -178.622 Base-Backbone interact. energy: -0.004 local terms energy: -176.891963 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.200 (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: 440 Temperature: 1.000000 Total energy: -612.491650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.491650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.107828 (E_RNA) where: Base-Base interactions energy: -448.197 where: short stacking energy: -176.090 Base-Backbone interact. energy: -0.648 local terms energy: -165.262328 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -580.896693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.896693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.818875 (E_RNA) where: Base-Base interactions energy: -406.572 where: short stacking energy: -163.382 Base-Backbone interact. energy: -1.604 local terms energy: -176.642467 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 3.922 (S_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: 440 Temperature: 1.100000 Total energy: -567.841043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.841043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.628153 (E_RNA) where: Base-Base interactions energy: -406.960 where: short stacking energy: -162.829 Base-Backbone interact. energy: -1.492 local terms energy: -160.175500 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -528.107940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.107940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.328932 (E_RNA) where: Base-Base interactions energy: -372.859 where: short stacking energy: -142.617 Base-Backbone interact. energy: 2.452 local terms energy: -160.921765 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 3.221 (S_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: 440 Temperature: 1.200000 Total energy: -526.348957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.348957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.752633 (E_RNA) where: Base-Base interactions energy: -364.438 where: short stacking energy: -137.007 Base-Backbone interact. energy: -1.173 local terms energy: -164.140900 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 3.404 (S_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: 440 Temperature: 1.250000 Total energy: -525.047471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.047471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.890778 (E_RNA) where: Base-Base interactions energy: -376.531 where: short stacking energy: -144.713 Base-Backbone interact. energy: 0.361 local terms energy: -149.720864 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -489.582504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.582504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.268747 (E_RNA) where: Base-Base interactions energy: -361.095 where: short stacking energy: -139.687 Base-Backbone interact. energy: -1.081 local terms energy: -133.092711 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -409.025409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.025409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.597073 (E_RNA) where: Base-Base interactions energy: -292.843 where: short stacking energy: -106.882 Base-Backbone interact. energy: -1.252 local terms energy: -129.501902 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 14.572 (S_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: 441 Temperature: 0.900000 Total energy: -644.411003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.411003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.434040 (E_RNA) where: Base-Base interactions energy: -455.841 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.979 local terms energy: -188.614274 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 1.023 (S_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: 441 Temperature: 0.950000 Total energy: -652.965534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.965534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.339143 (E_RNA) where: Base-Base interactions energy: -475.957 where: short stacking energy: -173.660 Base-Backbone interact. energy: -1.296 local terms energy: -176.086240 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 0.374 (S_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: 441 Temperature: 1.000000 Total energy: -620.736092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.736092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.341363 (E_RNA) where: Base-Base interactions energy: -437.279 where: short stacking energy: -170.806 Base-Backbone interact. energy: -0.099 local terms energy: -183.963285 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.605 (S_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: 441 Temperature: 1.050000 Total energy: -579.011600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.011600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.396077 (E_RNA) where: Base-Base interactions energy: -410.815 where: short stacking energy: -159.518 Base-Backbone interact. energy: -1.557 local terms energy: -168.024065 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -557.523054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.523054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.638843 (E_RNA) where: Base-Base interactions energy: -401.565 where: short stacking energy: -154.451 Base-Backbone interact. energy: 1.126 local terms energy: -161.199041 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -539.730190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.730190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.819105 (E_RNA) where: Base-Base interactions energy: -406.770 where: short stacking energy: -140.179 Base-Backbone interact. energy: -0.460 local terms energy: -133.588829 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -522.676587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.676587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.406385 (E_RNA) where: Base-Base interactions energy: -367.985 where: short stacking energy: -139.938 Base-Backbone interact. energy: 1.100 local terms energy: -157.520919 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 1.730 (S_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: 441 Temperature: 1.250000 Total energy: -521.492965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.492965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.183377 (E_RNA) where: Base-Base interactions energy: -366.101 where: short stacking energy: -148.129 Base-Backbone interact. energy: -0.762 local terms energy: -155.320530 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -482.791677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.791677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.545784 (E_RNA) where: Base-Base interactions energy: -337.982 where: short stacking energy: -119.988 Base-Backbone interact. energy: -0.844 local terms energy: -153.719728 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 9.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -416.079326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.079326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.912959 (E_RNA) where: Base-Base interactions energy: -299.288 where: short stacking energy: -117.233 Base-Backbone interact. energy: 1.911 local terms energy: -127.535600 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 8.834 (S_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: 442 Temperature: 0.900000 Total energy: -674.865000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.865000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.105261 (E_RNA) where: Base-Base interactions energy: -492.108 where: short stacking energy: -187.979 Base-Backbone interact. energy: 1.147 local terms energy: -184.144196 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.240 (S_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: 442 Temperature: 0.950000 Total energy: -624.825861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.825861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.598804 (E_RNA) where: Base-Base interactions energy: -454.188 where: short stacking energy: -159.814 Base-Backbone interact. energy: -1.381 local terms energy: -170.029531 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: 0.773 (S_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: 442 Temperature: 1.000000 Total energy: -593.877352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.877352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.828942 (E_RNA) where: Base-Base interactions energy: -423.833 where: short stacking energy: -158.492 Base-Backbone interact. energy: -1.302 local terms energy: -169.693250 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -602.099501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.099501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.902181 (E_RNA) where: Base-Base interactions energy: -421.211 where: short stacking energy: -156.278 Base-Backbone interact. energy: -0.686 local terms energy: -181.005536 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -558.466169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.466169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.672022 (E_RNA) where: Base-Base interactions energy: -407.860 where: short stacking energy: -154.051 Base-Backbone interact. energy: -1.027 local terms energy: -149.785085 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 0.206 (S_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: -558.648503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.648503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.664261 (E_RNA) where: Base-Base interactions energy: -405.283 where: short stacking energy: -156.020 Base-Backbone interact. energy: 3.727 local terms energy: -165.108278 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 8.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -537.748181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.748181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.998418 (E_RNA) where: Base-Base interactions energy: -392.158 where: short stacking energy: -146.752 Base-Backbone interact. energy: -1.559 local terms energy: -145.281545 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 1.250 (S_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: 442 Temperature: 1.250000 Total energy: -516.732416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.732416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.365653 (E_RNA) where: Base-Base interactions energy: -368.078 where: short stacking energy: -135.645 Base-Backbone interact. energy: -1.512 local terms energy: -149.775475 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -505.436465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.436465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.270735 (E_RNA) where: Base-Base interactions energy: -367.879 where: short stacking energy: -132.667 Base-Backbone interact. energy: -0.649 local terms energy: -140.743092 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -426.700011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.700011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.664089 (E_RNA) where: Base-Base interactions energy: -301.346 where: short stacking energy: -117.998 Base-Backbone interact. energy: -0.101 local terms energy: -132.216539 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -20.252 Dist. restrs. and SS energy: 6.964 (S_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: 443 Temperature: 0.900000 Total energy: -661.751623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.751623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.680320 (E_RNA) where: Base-Base interactions energy: -476.194 where: short stacking energy: -168.960 Base-Backbone interact. energy: 1.297 local terms energy: -188.784015 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 1.929 (S_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: 443 Temperature: 0.950000 Total energy: -625.873404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.873404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.084223 (E_RNA) where: Base-Base interactions energy: -456.036 where: short stacking energy: -172.775 Base-Backbone interact. energy: 3.474 local terms energy: -173.521321 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.211 (S_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: 443 Temperature: 1.000000 Total energy: -599.991352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.991352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.172151 (E_RNA) where: Base-Base interactions energy: -427.003 where: short stacking energy: -163.734 Base-Backbone interact. energy: -1.164 local terms energy: -173.005482 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -617.605998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.605998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.092650 (E_RNA) where: Base-Base interactions energy: -451.965 where: short stacking energy: -169.067 Base-Backbone interact. energy: 1.607 local terms energy: -167.734862 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -549.622153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.622153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.245409 (E_RNA) where: Base-Base interactions energy: -399.592 where: short stacking energy: -152.617 Base-Backbone interact. energy: -0.792 local terms energy: -149.861659 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 0.623 (S_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: 443 Temperature: 1.150000 Total energy: -554.813055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.813055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.271298 (E_RNA) where: Base-Base interactions energy: -396.298 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.818 local terms energy: -161.154596 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -549.249459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.249459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.813301 (E_RNA) where: Base-Base interactions energy: -401.713 where: short stacking energy: -163.977 Base-Backbone interact. energy: 0.304 local terms energy: -154.404552 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. 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: -528.060435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.060435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.197866 (E_RNA) where: Base-Base interactions energy: -380.085 where: short stacking energy: -148.487 Base-Backbone interact. energy: -2.020 local terms energy: -148.093487 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 2.137 (S_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: -522.644288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.644288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.538828 (E_RNA) where: Base-Base interactions energy: -390.075 where: short stacking energy: -151.852 Base-Backbone interact. energy: -1.411 local terms energy: -133.052484 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -30.153 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -425.626721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.626721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.820965 (E_RNA) where: Base-Base interactions energy: -318.152 where: short stacking energy: -122.006 Base-Backbone interact. energy: 1.520 local terms energy: -121.189599 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 12.194 (S_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: 444 Temperature: 0.900000 Total energy: -647.708425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.708425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.600124 (E_RNA) where: Base-Base interactions energy: -466.455 where: short stacking energy: -174.709 Base-Backbone interact. energy: 0.160 local terms energy: -185.305001 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 3.892 (S_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: 444 Temperature: 0.950000 Total energy: -627.609272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.609272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.519418 (E_RNA) where: Base-Base interactions energy: -441.448 where: short stacking energy: -171.684 Base-Backbone interact. energy: -2.195 local terms energy: -185.876148 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 1.910 (S_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: 444 Temperature: 1.000000 Total energy: -607.947234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.947234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.463573 (E_RNA) where: Base-Base interactions energy: -436.219 where: short stacking energy: -160.126 Base-Backbone interact. energy: 2.772 local terms energy: -175.016883 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 0.516 (S_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: 444 Temperature: 1.050000 Total energy: -586.933195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.933195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.756717 (E_RNA) where: Base-Base interactions energy: -418.983 where: short stacking energy: -164.032 Base-Backbone interact. energy: -1.163 local terms energy: -168.610132 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 1.824 (S_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: 444 Temperature: 1.100000 Total energy: -563.576895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.576895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.645694 (E_RNA) where: Base-Base interactions energy: -411.804 where: short stacking energy: -162.560 Base-Backbone interact. energy: -2.218 local terms energy: -151.623308 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -529.476004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.476004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.025760 (E_RNA) where: Base-Base interactions energy: -381.282 where: short stacking energy: -148.410 Base-Backbone interact. energy: -1.736 local terms energy: -147.007655 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -524.119714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.119714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.870516 (E_RNA) where: Base-Base interactions energy: -380.904 where: short stacking energy: -152.787 Base-Backbone interact. energy: 4.714 local terms energy: -152.680140 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 4.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -526.438898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.438898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.589609 (E_RNA) where: Base-Base interactions energy: -371.355 where: short stacking energy: -132.662 Base-Backbone interact. energy: -2.033 local terms energy: -155.200734 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 2.151 (S_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: -518.234264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.234264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.425651 (E_RNA) where: Base-Base interactions energy: -381.012 where: short stacking energy: -147.704 Base-Backbone interact. energy: -0.323 local terms energy: -143.090103 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -451.744368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.744368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.613520 (E_RNA) where: Base-Base interactions energy: -331.754 where: short stacking energy: -122.304 Base-Backbone interact. energy: -0.723 local terms energy: -129.135545 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 9.869 (S_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: 445 Temperature: 0.900000 Total energy: -642.352460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.352460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.887822 (E_RNA) where: Base-Base interactions energy: -471.931 where: short stacking energy: -178.998 Base-Backbone interact. energy: -0.908 local terms energy: -170.048437 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -633.784829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.784829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.492168 (E_RNA) where: Base-Base interactions energy: -461.022 where: short stacking energy: -173.609 Base-Backbone interact. energy: -1.738 local terms energy: -171.732367 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -617.008867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.008867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.692987 (E_RNA) where: Base-Base interactions energy: -444.888 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.676 local terms energy: -172.128491 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 0.684 (S_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: 445 Temperature: 1.050000 Total energy: -587.645695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.645695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.935461 (E_RNA) where: Base-Base interactions energy: -421.326 where: short stacking energy: -173.388 Base-Backbone interact. energy: -0.611 local terms energy: -165.998612 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.290 (S_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: 445 Temperature: 1.100000 Total energy: -553.002463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.002463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.689435 (E_RNA) where: Base-Base interactions energy: -405.337 where: short stacking energy: -142.120 Base-Backbone interact. energy: 3.366 local terms energy: -155.718500 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -553.347822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.347822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.509956 (E_RNA) where: Base-Base interactions energy: -399.786 where: short stacking energy: -159.082 Base-Backbone interact. energy: -0.614 local terms energy: -157.109785 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -535.032118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.032118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.632537 (E_RNA) where: Base-Base interactions energy: -387.950 where: short stacking energy: -154.952 Base-Backbone interact. energy: -1.067 local terms energy: -146.615410 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 0.600 (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: 445 Temperature: 1.250000 Total energy: -550.504873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.504873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.310452 (E_RNA) where: Base-Base interactions energy: -403.442 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.452 local terms energy: -147.416351 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: 0.806 (S_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: -514.760657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.760657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.216230 (E_RNA) where: Base-Base interactions energy: -373.895 where: short stacking energy: -148.869 Base-Backbone interact. energy: -0.943 local terms energy: -141.378680 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -32.189 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -429.429146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.429146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.036921 (E_RNA) where: Base-Base interactions energy: -315.462 where: short stacking energy: -110.979 Base-Backbone interact. energy: -1.047 local terms energy: -120.528308 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 7.608 (S_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: 446 Temperature: 0.900000 Total energy: -657.917529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.917529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.351015 (E_RNA) where: Base-Base interactions energy: -473.431 where: short stacking energy: -171.941 Base-Backbone interact. energy: -1.246 local terms energy: -183.674146 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -620.768980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.768980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.278020 (E_RNA) where: Base-Base interactions energy: -433.733 where: short stacking energy: -171.718 Base-Backbone interact. energy: -0.811 local terms energy: -187.733865 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -629.173674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.173674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.091590 (E_RNA) where: Base-Base interactions energy: -459.351 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.757 local terms energy: -169.983397 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 0.918 (S_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: 446 Temperature: 1.050000 Total energy: -589.367430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.367430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.701697 (E_RNA) where: Base-Base interactions energy: -415.738 where: short stacking energy: -165.799 Base-Backbone interact. energy: 1.200 local terms energy: -175.163294 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 0.334 (S_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: 446 Temperature: 1.100000 Total energy: -570.990184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.990184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.256995 (E_RNA) where: Base-Base interactions energy: -413.720 where: short stacking energy: -146.698 Base-Backbone interact. energy: -1.597 local terms energy: -156.940178 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -544.842364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.842364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.886512 (E_RNA) where: Base-Base interactions energy: -396.972 where: short stacking energy: -152.666 Base-Backbone interact. energy: -0.114 local terms energy: -151.800542 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 4.044 (S_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: 446 Temperature: 1.200000 Total energy: -552.622741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.622741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.442598 (E_RNA) where: Base-Base interactions energy: -394.350 where: short stacking energy: -152.577 Base-Backbone interact. energy: -0.486 local terms energy: -159.606691 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -521.396124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.396124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.328119 (E_RNA) where: Base-Base interactions energy: -382.675 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.573 local terms energy: -140.080257 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 1.932 (S_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: -509.308706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.308706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.380435 (E_RNA) where: Base-Base interactions energy: -369.790 where: short stacking energy: -139.415 Base-Backbone interact. energy: 1.284 local terms energy: -143.874712 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -438.113593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.113593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.141954 (E_RNA) where: Base-Base interactions energy: -322.775 where: short stacking energy: -120.857 Base-Backbone interact. energy: -0.759 local terms energy: -121.607716 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 7.028 (S_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: 447 Temperature: 0.900000 Total energy: -658.741485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.741485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.857280 (E_RNA) where: Base-Base interactions energy: -483.584 where: short stacking energy: -173.448 Base-Backbone interact. energy: -0.850 local terms energy: -174.422414 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 0.116 (S_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: 447 Temperature: 0.950000 Total energy: -634.418170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.418170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.215367 (E_RNA) where: Base-Base interactions energy: -445.875 where: short stacking energy: -161.128 Base-Backbone interact. energy: 1.859 local terms energy: -191.199359 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.797 (S_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: 447 Temperature: 1.000000 Total energy: -591.165680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.165680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.191832 (E_RNA) where: Base-Base interactions energy: -415.015 where: short stacking energy: -176.713 Base-Backbone interact. energy: -0.307 local terms energy: -178.870086 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -582.229439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.229439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.661811 (E_RNA) where: Base-Base interactions energy: -417.069 where: short stacking energy: -150.936 Base-Backbone interact. energy: -0.936 local terms energy: -164.656119 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 0.432 (S_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: 447 Temperature: 1.100000 Total energy: -579.532761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.532761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.814001 (E_RNA) where: Base-Base interactions energy: -406.399 where: short stacking energy: -159.713 Base-Backbone interact. energy: 4.299 local terms energy: -177.714047 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 0.281 (S_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: 447 Temperature: 1.150000 Total energy: -577.357501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.357501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.890536 (E_RNA) where: Base-Base interactions energy: -415.085 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.951 local terms energy: -161.854502 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -523.916993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.916993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.796572 (E_RNA) where: Base-Base interactions energy: -382.052 where: short stacking energy: -148.278 Base-Backbone interact. energy: 1.007 local terms energy: -149.752054 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -516.959190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.959190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.719761 (E_RNA) where: Base-Base interactions energy: -367.618 where: short stacking energy: -147.506 Base-Backbone interact. energy: -1.093 local terms energy: -151.008199 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 2.761 (S_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: -503.704036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.704036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.855618 (E_RNA) where: Base-Base interactions energy: -358.469 where: short stacking energy: -145.979 Base-Backbone interact. energy: 1.562 local terms energy: -153.947932 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -32.172 Dist. restrs. and SS energy: 7.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -438.056722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.056722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.523969 (E_RNA) where: Base-Base interactions energy: -318.415 where: short stacking energy: -117.428 Base-Backbone interact. energy: -0.475 local terms energy: -125.633755 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 6.467 (S_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: 448 Temperature: 0.900000 Total energy: -662.289007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.289007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.681911 (E_RNA) where: Base-Base interactions energy: -476.300 where: short stacking energy: -179.489 Base-Backbone interact. energy: -1.898 local terms energy: -184.484208 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.393 (S_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: 448 Temperature: 0.950000 Total energy: -643.022301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.022301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.806900 (E_RNA) where: Base-Base interactions energy: -464.242 where: short stacking energy: -178.768 Base-Backbone interact. energy: -0.335 local terms energy: -179.229477 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -590.114800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.114800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.655472 (E_RNA) where: Base-Base interactions energy: -417.873 where: short stacking energy: -160.089 Base-Backbone interact. energy: 0.334 local terms energy: -173.116346 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -597.194889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.194889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.753347 (E_RNA) where: Base-Base interactions energy: -416.794 where: short stacking energy: -174.772 Base-Backbone interact. energy: 0.459 local terms energy: -181.418330 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -44.304 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -567.532347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.532347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.375916 (E_RNA) where: Base-Base interactions energy: -411.496 where: short stacking energy: -156.831 Base-Backbone interact. energy: -0.686 local terms energy: -158.194029 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 2.844 (S_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: -588.095753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.095753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.430744 (E_RNA) where: Base-Base interactions energy: -411.428 where: short stacking energy: -154.176 Base-Backbone interact. energy: -2.015 local terms energy: -174.987632 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -543.127491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.127491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.862905 (E_RNA) where: Base-Base interactions energy: -390.722 where: short stacking energy: -144.227 Base-Backbone interact. energy: -0.967 local terms energy: -152.174484 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -521.923459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.923459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.714406 (E_RNA) where: Base-Base interactions energy: -378.842 where: short stacking energy: -148.416 Base-Backbone interact. energy: -0.798 local terms energy: -147.074916 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 4.791 (S_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: 448 Temperature: 1.300000 Total energy: -469.745615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.745615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.215399 (E_RNA) where: Base-Base interactions energy: -340.307 where: short stacking energy: -138.029 Base-Backbone interact. energy: 2.954 local terms energy: -136.861600 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 4.470 (S_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: 448 Temperature: 1.350000 Total energy: -490.769280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.769280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.470216 (E_RNA) where: Base-Base interactions energy: -344.471 where: short stacking energy: -130.900 Base-Backbone interact. energy: -0.306 local terms energy: -149.693403 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 3.701 (S_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: 449 Temperature: 0.900000 Total energy: -656.744257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.744257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.067635 (E_RNA) where: Base-Base interactions energy: -475.283 where: short stacking energy: -174.626 Base-Backbone interact. energy: 0.013 local terms energy: -181.797669 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: 0.323 (S_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: 449 Temperature: 0.950000 Total energy: -647.115468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.115468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.589291 (E_RNA) where: Base-Base interactions energy: -463.623 where: short stacking energy: -166.722 Base-Backbone interact. energy: -1.846 local terms energy: -182.119793 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -601.617931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.617931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.505905 (E_RNA) where: Base-Base interactions energy: -424.757 where: short stacking energy: -162.797 Base-Backbone interact. energy: -1.248 local terms energy: -176.500998 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.888 (S_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: 449 Temperature: 1.050000 Total energy: -587.134199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.134199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.810598 (E_RNA) where: Base-Base interactions energy: -433.792 where: short stacking energy: -165.887 Base-Backbone interact. energy: -2.477 local terms energy: -151.541370 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.676 (S_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: 449 Temperature: 1.100000 Total energy: -574.393678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.393678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.465286 (E_RNA) where: Base-Base interactions energy: -403.018 where: short stacking energy: -161.396 Base-Backbone interact. energy: 0.802 local terms energy: -173.249559 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: 1.072 (S_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: -562.905044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.905044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.385729 (E_RNA) where: Base-Base interactions energy: -409.884 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.757 local terms energy: -152.745123 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -535.069999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.069999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.661357 (E_RNA) where: Base-Base interactions energy: -393.394 where: short stacking energy: -162.333 Base-Backbone interact. energy: 1.787 local terms energy: -144.054360 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 0.591 (S_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: 449 Temperature: 1.250000 Total energy: -492.077634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.077634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.213904 (E_RNA) where: Base-Base interactions energy: -350.566 where: short stacking energy: -146.372 Base-Backbone interact. energy: 1.187 local terms energy: -150.835105 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: 8.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -530.207795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.207795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.327987 (E_RNA) where: Base-Base interactions energy: -379.847 where: short stacking energy: -158.641 Base-Backbone interact. energy: 2.775 local terms energy: -155.255714 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 2.120 (S_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: 449 Temperature: 1.350000 Total energy: -508.120368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.120368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.284686 (E_RNA) where: Base-Base interactions energy: -356.589 where: short stacking energy: -129.797 Base-Backbone interact. energy: 2.331 local terms energy: -159.026410 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 5.164 (S_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: 450 Temperature: 0.900000 Total energy: -649.011765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.011765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.509411 (E_RNA) where: Base-Base interactions energy: -463.048 where: short stacking energy: -174.856 Base-Backbone interact. energy: -0.489 local terms energy: -185.972405 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 0.498 (S_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: 450 Temperature: 0.950000 Total energy: -628.834134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.834134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.505596 (E_RNA) where: Base-Base interactions energy: -455.359 where: short stacking energy: -169.147 Base-Backbone interact. energy: -1.290 local terms energy: -172.856492 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 0.671 (S_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: 450 Temperature: 1.000000 Total energy: -608.681114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.681114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.052560 (E_RNA) where: Base-Base interactions energy: -448.890 where: short stacking energy: -163.735 Base-Backbone interact. energy: -2.507 local terms energy: -157.655646 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -600.179347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.179347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.715222 (E_RNA) where: Base-Base interactions energy: -423.514 where: short stacking energy: -148.008 Base-Backbone interact. energy: -1.630 local terms energy: -175.570613 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.536 (S_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: -573.883147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.883147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.743016 (E_RNA) where: Base-Base interactions energy: -418.109 where: short stacking energy: -158.602 Base-Backbone interact. energy: -1.234 local terms energy: -155.400394 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -566.483395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.483395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.849718 (E_RNA) where: Base-Base interactions energy: -394.545 where: short stacking energy: -152.638 Base-Backbone interact. energy: 0.112 local terms energy: -172.416683 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -532.911985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.911985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.931199 (E_RNA) where: Base-Base interactions energy: -391.875 where: short stacking energy: -156.910 Base-Backbone interact. energy: -1.303 local terms energy: -149.752697 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 10.019 (S_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: 450 Temperature: 1.250000 Total energy: -483.741052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.741052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.731302 (E_RNA) where: Base-Base interactions energy: -345.184 where: short stacking energy: -132.674 Base-Backbone interact. energy: 0.082 local terms energy: -150.629503 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 11.990 (S_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: 450 Temperature: 1.300000 Total energy: -513.193743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.193743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.496544 (E_RNA) where: Base-Base interactions energy: -361.520 where: short stacking energy: -149.076 Base-Backbone interact. energy: -0.336 local terms energy: -156.640139 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 5.303 (S_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: 450 Temperature: 1.350000 Total energy: -491.716865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.716865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.805660 (E_RNA) where: Base-Base interactions energy: -369.418 where: short stacking energy: -143.468 Base-Backbone interact. energy: -1.704 local terms energy: -121.683126 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 1.089 (S_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: 451 Temperature: 0.900000 Total energy: -651.709248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.709248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.004577 (E_RNA) where: Base-Base interactions energy: -466.424 where: short stacking energy: -170.027 Base-Backbone interact. energy: -1.203 local terms energy: -184.378252 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: 0.295 (S_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: 451 Temperature: 0.950000 Total energy: -628.946170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.946170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.452668 (E_RNA) where: Base-Base interactions energy: -456.521 where: short stacking energy: -174.330 Base-Backbone interact. energy: -0.165 local terms energy: -172.767454 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: 0.506 (S_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: 451 Temperature: 1.000000 Total energy: -617.792041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.792041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.210394 (E_RNA) where: Base-Base interactions energy: -436.552 where: short stacking energy: -181.337 Base-Backbone interact. energy: -1.981 local terms energy: -179.677110 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -607.023064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.023064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.696622 (E_RNA) where: Base-Base interactions energy: -430.087 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.885 local terms energy: -176.724075 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 0.674 (S_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: -579.195796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.195796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.496768 (E_RNA) where: Base-Base interactions energy: -420.468 where: short stacking energy: -162.107 Base-Backbone interact. energy: -1.048 local terms energy: -157.980394 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -568.902670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.902670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.291921 (E_RNA) where: Base-Base interactions energy: -424.656 where: short stacking energy: -157.924 Base-Backbone interact. energy: -1.406 local terms energy: -143.229482 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -543.356484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.356484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.379770 (E_RNA) where: Base-Base interactions energy: -390.455 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.528 local terms energy: -155.396474 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -511.928096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.928096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.269024 (E_RNA) where: Base-Base interactions energy: -357.854 where: short stacking energy: -140.849 Base-Backbone interact. energy: -0.326 local terms energy: -155.088687 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 1.341 (S_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: 451 Temperature: 1.300000 Total energy: -457.917045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.917045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.683020 (E_RNA) where: Base-Base interactions energy: -325.701 where: short stacking energy: -116.557 Base-Backbone interact. energy: -0.965 local terms energy: -136.017768 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 4.766 (S_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: 451 Temperature: 1.350000 Total energy: -476.714644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.714644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.495276 (E_RNA) where: Base-Base interactions energy: -337.718 where: short stacking energy: -128.999 Base-Backbone interact. energy: -1.949 local terms energy: -138.828620 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -24.912 Dist. restrs. and SS energy: 1.781 (S_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: 452 Temperature: 0.900000 Total energy: -648.064111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.064111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.473769 (E_RNA) where: Base-Base interactions energy: -481.480 where: short stacking energy: -181.264 Base-Backbone interact. energy: -1.288 local terms energy: -165.705360 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 0.410 (S_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: 452 Temperature: 0.950000 Total energy: -635.725106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.725106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.515056 (E_RNA) where: Base-Base interactions energy: -460.712 where: short stacking energy: -174.363 Base-Backbone interact. energy: -1.598 local terms energy: -174.205079 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 0.790 (S_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: 452 Temperature: 1.000000 Total energy: -607.688093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.688093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.477037 (E_RNA) where: Base-Base interactions energy: -431.723 where: short stacking energy: -160.423 Base-Backbone interact. energy: -1.127 local terms energy: -176.626684 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -605.982352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.982352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.526674 (E_RNA) where: Base-Base interactions energy: -435.391 where: short stacking energy: -151.948 Base-Backbone interact. energy: -1.375 local terms energy: -169.760701 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 0.544 (S_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: 452 Temperature: 1.100000 Total energy: -584.747853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.747853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.993970 (E_RNA) where: Base-Base interactions energy: -427.688 where: short stacking energy: -158.655 Base-Backbone interact. energy: -1.149 local terms energy: -156.156336 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 0.246 (S_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: -541.559903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.559903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.079890 (E_RNA) where: Base-Base interactions energy: -375.061 where: short stacking energy: -150.533 Base-Backbone interact. energy: -0.689 local terms energy: -169.330509 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -550.294190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.294190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.149763 (E_RNA) where: Base-Base interactions energy: -396.743 where: short stacking energy: -159.815 Base-Backbone interact. energy: 3.225 local terms energy: -157.631630 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 0.856 (S_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: 452 Temperature: 1.250000 Total energy: -528.410068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.410068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.754759 (E_RNA) where: Base-Base interactions energy: -375.579 where: short stacking energy: -146.269 Base-Backbone interact. energy: 0.387 local terms energy: -156.563187 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -489.724563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.724563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.327904 (E_RNA) where: Base-Base interactions energy: -367.783 where: short stacking energy: -139.538 Base-Backbone interact. energy: 0.398 local terms energy: -125.943250 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -438.594547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.594547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.692964 (E_RNA) where: Base-Base interactions energy: -311.597 where: short stacking energy: -113.030 Base-Backbone interact. energy: -2.469 local terms energy: -129.626266 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -20.885 Dist. restrs. and SS energy: 5.098 (S_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: 453 Temperature: 0.900000 Total energy: -636.432589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.432589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.691362 (E_RNA) where: Base-Base interactions energy: -447.892 where: short stacking energy: -172.334 Base-Backbone interact. energy: -0.054 local terms energy: -188.745412 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 0.259 (S_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: 453 Temperature: 0.950000 Total energy: -626.588373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.588373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.754225 (E_RNA) where: Base-Base interactions energy: -439.871 where: short stacking energy: -163.995 Base-Backbone interact. energy: 0.804 local terms energy: -187.687151 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 0.166 (S_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: -632.934721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.934721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.339415 (E_RNA) where: Base-Base interactions energy: -464.970 where: short stacking energy: -167.714 Base-Backbone interact. energy: 0.763 local terms energy: -169.132440 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -586.866114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.866114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.698868 (E_RNA) where: Base-Base interactions energy: -425.011 where: short stacking energy: -150.557 Base-Backbone interact. energy: 2.000 local terms energy: -164.687569 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 0.833 (S_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: 453 Temperature: 1.100000 Total energy: -588.368522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.368522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.032063 (E_RNA) where: Base-Base interactions energy: -418.487 where: short stacking energy: -152.057 Base-Backbone interact. energy: -1.751 local terms energy: -168.794317 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.664 (S_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: -538.666042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.666042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.412705 (E_RNA) where: Base-Base interactions energy: -385.216 where: short stacking energy: -162.318 Base-Backbone interact. energy: 0.238 local terms energy: -156.435178 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -553.069886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.069886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.554400 (E_RNA) where: Base-Base interactions energy: -408.010 where: short stacking energy: -166.000 Base-Backbone interact. energy: -1.654 local terms energy: -148.890634 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 5.485 (S_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: 453 Temperature: 1.250000 Total energy: -501.390393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.390393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.256889 (E_RNA) where: Base-Base interactions energy: -379.511 where: short stacking energy: -153.386 Base-Backbone interact. energy: 0.288 local terms energy: -126.033484 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -33.258 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -516.078115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.078115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.386717 (E_RNA) where: Base-Base interactions energy: -381.062 where: short stacking energy: -142.802 Base-Backbone interact. energy: -0.232 local terms energy: -141.093175 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -22.628 Dist. restrs. and SS energy: 6.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -462.917092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.917092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.968875 (E_RNA) where: Base-Base interactions energy: -337.223 where: short stacking energy: -130.323 Base-Backbone interact. energy: -1.278 local terms energy: -130.468201 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -25.924 Dist. restrs. and SS energy: 6.052 (S_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: 454 Temperature: 0.900000 Total energy: -616.344031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.344031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.680057 (E_RNA) where: Base-Base interactions energy: -430.827 where: short stacking energy: -177.293 Base-Backbone interact. energy: -0.406 local terms energy: -185.446948 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -628.066928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.066928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.579169 (E_RNA) where: Base-Base interactions energy: -442.728 where: short stacking energy: -162.028 Base-Backbone interact. energy: -1.944 local terms energy: -183.906852 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 0.512 (S_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: 454 Temperature: 1.000000 Total energy: -632.652673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.652673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.237957 (E_RNA) where: Base-Base interactions energy: -455.048 where: short stacking energy: -169.802 Base-Backbone interact. energy: -2.117 local terms energy: -176.073204 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -580.303305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.303305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.426772 (E_RNA) where: Base-Base interactions energy: -417.602 where: short stacking energy: -158.740 Base-Backbone interact. energy: -2.393 local terms energy: -164.432125 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 4.123 (S_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: 454 Temperature: 1.100000 Total energy: -568.214357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.214357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.737365 (E_RNA) where: Base-Base interactions energy: -414.872 where: short stacking energy: -162.806 Base-Backbone interact. energy: -0.708 local terms energy: -158.156842 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 5.523 (S_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: 454 Temperature: 1.150000 Total energy: -544.809586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.809586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.800014 (E_RNA) where: Base-Base interactions energy: -399.290 where: short stacking energy: -151.654 Base-Backbone interact. energy: -0.601 local terms energy: -145.909231 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -539.246766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.246766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.971473 (E_RNA) where: Base-Base interactions energy: -375.965 where: short stacking energy: -139.209 Base-Backbone interact. energy: -1.189 local terms energy: -167.816978 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 5.725 (S_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: 454 Temperature: 1.250000 Total energy: -530.026496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.026496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.352212 (E_RNA) where: Base-Base interactions energy: -392.794 where: short stacking energy: -149.071 Base-Backbone interact. energy: -0.128 local terms energy: -142.430363 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 5.326 (S_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: 454 Temperature: 1.300000 Total energy: -462.024601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.024601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.143079 (E_RNA) where: Base-Base interactions energy: -332.454 where: short stacking energy: -122.766 Base-Backbone interact. energy: -1.650 local terms energy: -135.038954 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 7.118 (S_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: 454 Temperature: 1.350000 Total energy: -496.176363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.176363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.796512 (E_RNA) where: Base-Base interactions energy: -366.485 where: short stacking energy: -149.115 Base-Backbone interact. energy: 0.109 local terms energy: -133.420633 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 3.620 (S_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: 455 Temperature: 0.900000 Total energy: -631.121994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.121994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.744525 (E_RNA) where: Base-Base interactions energy: -448.044 where: short stacking energy: -181.205 Base-Backbone interact. energy: -2.089 local terms energy: -181.611222 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.623 (S_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: 455 Temperature: 0.950000 Total energy: -630.028020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.028020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.556213 (E_RNA) where: Base-Base interactions energy: -457.875 where: short stacking energy: -161.264 Base-Backbone interact. energy: -2.318 local terms energy: -170.363336 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -611.318564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.318564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.603859 (E_RNA) where: Base-Base interactions energy: -429.800 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.776 local terms energy: -182.028385 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -579.988572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.988572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.148050 (E_RNA) where: Base-Base interactions energy: -437.357 where: short stacking energy: -159.516 Base-Backbone interact. energy: 0.696 local terms energy: -144.486890 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 1.159 (S_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: 455 Temperature: 1.100000 Total energy: -574.423743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.423743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.413220 (E_RNA) where: Base-Base interactions energy: -413.331 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.339 local terms energy: -164.743008 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -560.659547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.659547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.138953 (E_RNA) where: Base-Base interactions energy: -399.422 where: short stacking energy: -156.238 Base-Backbone interact. energy: -2.083 local terms energy: -160.633410 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 1.479 (S_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: 455 Temperature: 1.200000 Total energy: -530.448133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.448133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.056535 (E_RNA) where: Base-Base interactions energy: -381.099 where: short stacking energy: -154.015 Base-Backbone interact. energy: -0.292 local terms energy: -150.665163 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 1.608 (S_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: 455 Temperature: 1.250000 Total energy: -489.577360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.577360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.418061 (E_RNA) where: Base-Base interactions energy: -350.526 where: short stacking energy: -127.318 Base-Backbone interact. energy: -0.804 local terms energy: -143.088522 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 4.841 (S_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: 455 Temperature: 1.300000 Total energy: -427.382829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.382829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.798335 (E_RNA) where: Base-Base interactions energy: -313.093 where: short stacking energy: -125.558 Base-Backbone interact. energy: 1.901 local terms energy: -122.606416 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 6.416 (S_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: 455 Temperature: 1.350000 Total energy: -499.963765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.963765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.065429 (E_RNA) where: Base-Base interactions energy: -357.879 where: short stacking energy: -142.991 Base-Backbone interact. energy: -0.578 local terms energy: -142.609195 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -26.929 Dist. restrs. and SS energy: 1.102 (S_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: 456 Temperature: 0.900000 Total energy: -627.125661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.125661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.543000 (E_RNA) where: Base-Base interactions energy: -439.794 where: short stacking energy: -180.526 Base-Backbone interact. energy: -1.470 local terms energy: -186.279023 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 0.417 (S_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: 456 Temperature: 0.950000 Total energy: -626.856049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.856049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.212840 (E_RNA) where: Base-Base interactions energy: -456.780 where: short stacking energy: -178.033 Base-Backbone interact. energy: -0.031 local terms energy: -171.402651 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -592.435586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.435586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.414322 (E_RNA) where: Base-Base interactions energy: -418.484 where: short stacking energy: -151.769 Base-Backbone interact. energy: -1.497 local terms energy: -178.433354 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -573.819881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.819881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.383714 (E_RNA) where: Base-Base interactions energy: -409.423 where: short stacking energy: -155.650 Base-Backbone interact. energy: -0.449 local terms energy: -166.511827 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 2.564 (S_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: 456 Temperature: 1.100000 Total energy: -589.016861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.016861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.430396 (E_RNA) where: Base-Base interactions energy: -427.639 where: short stacking energy: -162.439 Base-Backbone interact. energy: 1.511 local terms energy: -163.301657 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.414 (S_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: 456 Temperature: 1.150000 Total energy: -575.635738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.635738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.259484 (E_RNA) where: Base-Base interactions energy: -401.796 where: short stacking energy: -154.187 Base-Backbone interact. energy: 1.444 local terms energy: -175.906907 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 0.624 (S_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: 456 Temperature: 1.200000 Total energy: -507.581294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.581294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.052121 (E_RNA) where: Base-Base interactions energy: -355.968 where: short stacking energy: -140.937 Base-Backbone interact. energy: 2.970 local terms energy: -156.053961 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 1.471 (S_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: 456 Temperature: 1.250000 Total energy: -532.948274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.948274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.477901 (E_RNA) where: Base-Base interactions energy: -378.635 where: short stacking energy: -146.987 Base-Backbone interact. energy: 0.194 local terms energy: -157.037453 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -494.355503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.355503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.631627 (E_RNA) where: Base-Base interactions energy: -365.931 where: short stacking energy: -136.076 Base-Backbone interact. energy: 0.507 local terms energy: -130.207287 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -33.340 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -442.871330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.871330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.542562 (E_RNA) where: Base-Base interactions energy: -329.147 where: short stacking energy: -130.054 Base-Backbone interact. energy: -0.325 local terms energy: -116.070663 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 2.671 (S_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: 457 Temperature: 0.900000 Total energy: -617.203674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.203674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.605502 (E_RNA) where: Base-Base interactions energy: -429.353 where: short stacking energy: -182.293 Base-Backbone interact. energy: -1.755 local terms energy: -186.497906 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.402 (S_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: 457 Temperature: 0.950000 Total energy: -642.145850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.145850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.356376 (E_RNA) where: Base-Base interactions energy: -472.269 where: short stacking energy: -176.517 Base-Backbone interact. energy: -1.011 local terms energy: -169.077126 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -596.256717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.256717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.438086 (E_RNA) where: Base-Base interactions energy: -421.282 where: short stacking energy: -159.679 Base-Backbone interact. energy: -1.026 local terms energy: -174.129663 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.181 (S_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: 457 Temperature: 1.050000 Total energy: -600.539392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.539392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.488870 (E_RNA) where: Base-Base interactions energy: -427.962 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.544 local terms energy: -172.982706 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 0.949 (S_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: 457 Temperature: 1.100000 Total energy: -576.393567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.393567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.314491 (E_RNA) where: Base-Base interactions energy: -415.651 where: short stacking energy: -161.916 Base-Backbone interact. energy: 1.076 local terms energy: -164.740086 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 2.921 (S_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: 457 Temperature: 1.150000 Total energy: -556.577955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.577955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.287039 (E_RNA) where: Base-Base interactions energy: -388.876 where: short stacking energy: -160.562 Base-Backbone interact. energy: 1.136 local terms energy: -170.547812 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 1.709 (S_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: 457 Temperature: 1.200000 Total energy: -537.071572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.071572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.362958 (E_RNA) where: Base-Base interactions energy: -379.229 where: short stacking energy: -146.561 Base-Backbone interact. energy: -0.554 local terms energy: -158.580308 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -526.339108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.339108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.879831 (E_RNA) where: Base-Base interactions energy: -386.293 where: short stacking energy: -150.086 Base-Backbone interact. energy: 4.145 local terms energy: -149.731696 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -29.769 Dist. restrs. and SS energy: 5.541 (S_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: 457 Temperature: 1.300000 Total energy: -497.229882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.229882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.007344 (E_RNA) where: Base-Base interactions energy: -352.373 where: short stacking energy: -138.668 Base-Backbone interact. energy: 0.686 local terms energy: -154.320117 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 8.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -412.555301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.555301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.586202 (E_RNA) where: Base-Base interactions energy: -298.893 where: short stacking energy: -108.444 Base-Backbone interact. energy: 1.198 local terms energy: -120.890858 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 6.031 (S_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: 458 Temperature: 0.900000 Total energy: -645.528528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.528528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.202464 (E_RNA) where: Base-Base interactions energy: -458.958 where: short stacking energy: -176.330 Base-Backbone interact. energy: 2.425 local terms energy: -189.668889 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.674 (S_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: 458 Temperature: 0.950000 Total energy: -622.005932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.005932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.883573 (E_RNA) where: Base-Base interactions energy: -432.295 where: short stacking energy: -183.500 Base-Backbone interact. energy: -2.832 local terms energy: -188.756327 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -647.444166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.444166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.054655 (E_RNA) where: Base-Base interactions energy: -477.043 where: short stacking energy: -182.304 Base-Backbone interact. energy: -1.558 local terms energy: -169.453690 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 0.610 (S_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: 458 Temperature: 1.050000 Total energy: -607.402521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.402521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.733597 (E_RNA) where: Base-Base interactions energy: -435.751 where: short stacking energy: -167.082 Base-Backbone interact. energy: -1.018 local terms energy: -173.964452 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 3.331 (S_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: 458 Temperature: 1.100000 Total energy: -570.002223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.002223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.420869 (E_RNA) where: Base-Base interactions energy: -402.494 where: short stacking energy: -152.687 Base-Backbone interact. energy: 3.061 local terms energy: -173.987157 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 3.419 (S_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: 458 Temperature: 1.150000 Total energy: -546.905550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.905550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.250889 (E_RNA) where: Base-Base interactions energy: -393.609 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.799 local terms energy: -157.842959 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 5.345 (S_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: 458 Temperature: 1.200000 Total energy: -541.875888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.875888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.398315 (E_RNA) where: Base-Base interactions energy: -401.834 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.915 local terms energy: -139.648830 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -516.908229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.908229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.289401 (E_RNA) where: Base-Base interactions energy: -374.006 where: short stacking energy: -145.818 Base-Backbone interact. energy: 7.151 local terms energy: -151.434062 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 1.381 (S_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: 458 Temperature: 1.300000 Total energy: -491.763794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.763794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.940011 (E_RNA) where: Base-Base interactions energy: -348.907 where: short stacking energy: -137.001 Base-Backbone interact. energy: -0.237 local terms energy: -144.795997 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -386.235495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.235495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.537081 (E_RNA) where: Base-Base interactions energy: -270.103 where: short stacking energy: -119.135 Base-Backbone interact. energy: 1.509 local terms energy: -134.943094 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -30.133 Dist. restrs. and SS energy: 17.302 (S_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: 459 Temperature: 0.900000 Total energy: -649.955603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.955603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.938428 (E_RNA) where: Base-Base interactions energy: -464.220 where: short stacking energy: -171.975 Base-Backbone interact. energy: 1.370 local terms energy: -188.088051 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 0.983 (S_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: 459 Temperature: 0.950000 Total energy: -619.450389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.450389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.825045 (E_RNA) where: Base-Base interactions energy: -440.078 where: short stacking energy: -171.862 Base-Backbone interact. energy: 0.094 local terms energy: -179.840986 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -613.088759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.088759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.575386 (E_RNA) where: Base-Base interactions energy: -442.524 where: short stacking energy: -157.238 Base-Backbone interact. energy: -0.880 local terms energy: -170.170798 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -41.894 Dist. restrs. and SS energy: 0.487 (S_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: 459 Temperature: 1.050000 Total energy: -600.099706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.099706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.285682 (E_RNA) where: Base-Base interactions energy: -419.966 where: short stacking energy: -148.020 Base-Backbone interact. energy: -1.560 local terms energy: -178.759758 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: 0.186 (S_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: 459 Temperature: 1.100000 Total energy: -581.856745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.856745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.596781 (E_RNA) where: Base-Base interactions energy: -423.315 where: short stacking energy: -166.694 Base-Backbone interact. energy: -1.087 local terms energy: -162.194529 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 4.740 (S_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: 459 Temperature: 1.150000 Total energy: -555.529630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.529630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.922283 (E_RNA) where: Base-Base interactions energy: -402.319 where: short stacking energy: -150.435 Base-Backbone interact. energy: 0.082 local terms energy: -153.685628 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -539.854729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.854729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.364691 (E_RNA) where: Base-Base interactions energy: -376.211 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.214 local terms energy: -164.939512 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 1.510 (S_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: 459 Temperature: 1.250000 Total energy: -504.766896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.766896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.217671 (E_RNA) where: Base-Base interactions energy: -373.331 where: short stacking energy: -142.541 Base-Backbone interact. energy: -0.641 local terms energy: -138.245765 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -524.804639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.804639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.310071 (E_RNA) where: Base-Base interactions energy: -378.506 where: short stacking energy: -150.918 Base-Backbone interact. energy: 0.257 local terms energy: -147.061796 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -421.470771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.470771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.946813 (E_RNA) where: Base-Base interactions energy: -299.584 where: short stacking energy: -125.775 Base-Backbone interact. energy: -0.977 local terms energy: -129.385833 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -21.203 Dist. restrs. and SS energy: 8.476 (S_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: 460 Temperature: 0.900000 Total energy: -649.342167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.342167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.813650 (E_RNA) where: Base-Base interactions energy: -459.000 where: short stacking energy: -173.488 Base-Backbone interact. energy: -0.909 local terms energy: -189.904269 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 0.471 (S_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: 460 Temperature: 0.950000 Total energy: -630.478184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.478184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.700276 (E_RNA) where: Base-Base interactions energy: -455.852 where: short stacking energy: -172.835 Base-Backbone interact. energy: -1.273 local terms energy: -173.575486 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -613.218958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.218958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.590923 (E_RNA) where: Base-Base interactions energy: -449.165 where: short stacking energy: -168.750 Base-Backbone interact. energy: -1.385 local terms energy: -163.040572 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -608.419603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.419603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.525463 (E_RNA) where: Base-Base interactions energy: -447.827 where: short stacking energy: -175.325 Base-Backbone interact. energy: -2.067 local terms energy: -160.630683 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -564.571114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.571114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.166320 (E_RNA) where: Base-Base interactions energy: -386.331 where: short stacking energy: -161.701 Base-Backbone interact. energy: 1.788 local terms energy: -180.624106 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: 0.595 (S_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: 460 Temperature: 1.150000 Total energy: -571.215850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.215850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.572229 (E_RNA) where: Base-Base interactions energy: -408.579 where: short stacking energy: -146.850 Base-Backbone interact. energy: -1.393 local terms energy: -162.600419 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -514.513218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.513218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.189925 (E_RNA) where: Base-Base interactions energy: -371.272 where: short stacking energy: -151.103 Base-Backbone interact. energy: -0.388 local terms energy: -150.530203 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -516.284683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.284683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.266224 (E_RNA) where: Base-Base interactions energy: -361.733 where: short stacking energy: -141.651 Base-Backbone interact. energy: 0.627 local terms energy: -160.160587 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -511.809263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.809263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.322510 (E_RNA) where: Base-Base interactions energy: -359.731 where: short stacking energy: -145.628 Base-Backbone interact. energy: -1.009 local terms energy: -153.582800 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -429.521180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.521180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.090208 (E_RNA) where: Base-Base interactions energy: -297.439 where: short stacking energy: -106.356 Base-Backbone interact. energy: -1.306 local terms energy: -141.345144 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 10.569 (S_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: 461 Temperature: 0.900000 Total energy: -651.252229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.252229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.538424 (E_RNA) where: Base-Base interactions energy: -464.630 where: short stacking energy: -176.608 Base-Backbone interact. energy: -1.553 local terms energy: -185.356017 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -628.834416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.834416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.371368 (E_RNA) where: Base-Base interactions energy: -461.996 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.768 local terms energy: -166.606496 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 0.537 (S_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: 461 Temperature: 1.000000 Total energy: -620.959472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.959472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.399109 (E_RNA) where: Base-Base interactions energy: -453.630 where: short stacking energy: -153.274 Base-Backbone interact. energy: -0.709 local terms energy: -167.059317 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -592.593585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.593585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.985414 (E_RNA) where: Base-Base interactions energy: -411.964 where: short stacking energy: -158.907 Base-Backbone interact. energy: 0.603 local terms energy: -183.624333 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -558.493696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.493696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.406869 (E_RNA) where: Base-Base interactions energy: -399.494 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.815 local terms energy: -163.097514 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 4.913 (S_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: 461 Temperature: 1.150000 Total energy: -574.526058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.526058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.153998 (E_RNA) where: Base-Base interactions energy: -414.609 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.758 local terms energy: -161.786995 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -561.131635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.131635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.155289 (E_RNA) where: Base-Base interactions energy: -400.309 where: short stacking energy: -169.105 Base-Backbone interact. energy: 1.065 local terms energy: -162.911822 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -525.676890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.676890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.482854 (E_RNA) where: Base-Base interactions energy: -375.393 where: short stacking energy: -139.656 Base-Backbone interact. energy: -0.069 local terms energy: -154.021090 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -32.524 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -500.965181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.965181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.651278 (E_RNA) where: Base-Base interactions energy: -342.421 where: short stacking energy: -142.005 Base-Backbone interact. energy: -1.124 local terms energy: -164.105588 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -427.235513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.235513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.559199 (E_RNA) where: Base-Base interactions energy: -309.051 where: short stacking energy: -120.344 Base-Backbone interact. energy: 0.643 local terms energy: -127.150435 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 8.324 (S_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: 462 Temperature: 0.900000 Total energy: -644.709972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.709972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.664480 (E_RNA) where: Base-Base interactions energy: -464.533 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.105 local terms energy: -181.025852 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 0.955 (S_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: 462 Temperature: 0.950000 Total energy: -643.980949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.980949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.166194 (E_RNA) where: Base-Base interactions energy: -459.939 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.888 local terms energy: -183.339326 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.185 (S_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: 462 Temperature: 1.000000 Total energy: -628.522466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.522466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.036557 (E_RNA) where: Base-Base interactions energy: -464.865 where: short stacking energy: -165.214 Base-Backbone interact. energy: -2.177 local terms energy: -161.994220 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -594.770368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.770368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.410496 (E_RNA) where: Base-Base interactions energy: -426.007 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.738 local terms energy: -169.665376 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 1.640 (S_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: 462 Temperature: 1.100000 Total energy: -594.724091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.724091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.505286 (E_RNA) where: Base-Base interactions energy: -422.781 where: short stacking energy: -164.707 Base-Backbone interact. energy: 1.428 local terms energy: -174.152599 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 0.781 (S_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: 462 Temperature: 1.150000 Total energy: -558.156841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.156841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.700075 (E_RNA) where: Base-Base interactions energy: -384.696 where: short stacking energy: -152.077 Base-Backbone interact. energy: -0.374 local terms energy: -175.629541 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -521.633837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.633837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.840169 (E_RNA) where: Base-Base interactions energy: -381.208 where: short stacking energy: -156.160 Base-Backbone interact. energy: -0.335 local terms energy: -143.297155 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -506.443915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.443915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.908085 (E_RNA) where: Base-Base interactions energy: -371.036 where: short stacking energy: -135.852 Base-Backbone interact. energy: -0.860 local terms energy: -136.011742 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -520.229328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.229328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.457525 (E_RNA) where: Base-Base interactions energy: -380.730 where: short stacking energy: -136.158 Base-Backbone interact. energy: -1.420 local terms energy: -139.307988 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -444.771974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.771974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.154200 (E_RNA) where: Base-Base interactions energy: -320.736 where: short stacking energy: -129.513 Base-Backbone interact. energy: -1.433 local terms energy: -130.985095 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 8.382 (S_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: 463 Temperature: 0.900000 Total energy: -648.817025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.817025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.172059 (E_RNA) where: Base-Base interactions energy: -466.021 where: short stacking energy: -171.045 Base-Backbone interact. energy: -2.483 local terms energy: -180.668129 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 0.355 (S_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: 463 Temperature: 0.950000 Total energy: -634.020682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.020682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.474059 (E_RNA) where: Base-Base interactions energy: -453.374 where: short stacking energy: -167.909 Base-Backbone interact. energy: 1.358 local terms energy: -182.458148 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.453 (S_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: 463 Temperature: 1.000000 Total energy: -619.657267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.657267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.922087 (E_RNA) where: Base-Base interactions energy: -445.708 where: short stacking energy: -159.982 Base-Backbone interact. energy: -1.021 local terms energy: -173.192588 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 0.265 (S_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: 463 Temperature: 1.050000 Total energy: -572.632817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.632817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.848590 (E_RNA) where: Base-Base interactions energy: -405.486 where: short stacking energy: -160.367 Base-Backbone interact. energy: -1.206 local terms energy: -166.156848 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.216 (S_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: 463 Temperature: 1.100000 Total energy: -597.321516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.321516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.932279 (E_RNA) where: Base-Base interactions energy: -427.567 where: short stacking energy: -160.046 Base-Backbone interact. energy: -1.012 local terms energy: -169.353164 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 0.611 (S_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: 463 Temperature: 1.150000 Total energy: -547.977446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.977446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.642851 (E_RNA) where: Base-Base interactions energy: -407.720 where: short stacking energy: -147.487 Base-Backbone interact. energy: -1.089 local terms energy: -147.833493 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 8.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -525.952195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.952195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.547207 (E_RNA) where: Base-Base interactions energy: -372.727 where: short stacking energy: -149.010 Base-Backbone interact. energy: -0.477 local terms energy: -156.343517 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -500.814637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.814637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.761628 (E_RNA) where: Base-Base interactions energy: -351.760 where: short stacking energy: -132.738 Base-Backbone interact. energy: -0.177 local terms energy: -151.825492 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -495.947815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.947815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.460009 (E_RNA) where: Base-Base interactions energy: -356.089 where: short stacking energy: -131.279 Base-Backbone interact. energy: -1.531 local terms energy: -144.840061 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -25.246 Dist. restrs. and SS energy: 6.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -423.907747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.907747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.960562 (E_RNA) where: Base-Base interactions energy: -297.242 where: short stacking energy: -113.377 Base-Backbone interact. energy: -0.355 local terms energy: -135.363271 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 9.053 (S_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: 464 Temperature: 0.900000 Total energy: -646.744172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.744172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.087706 (E_RNA) where: Base-Base interactions energy: -464.480 where: short stacking energy: -180.017 Base-Backbone interact. energy: -0.209 local terms energy: -182.398475 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 0.344 (S_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: 464 Temperature: 0.950000 Total energy: -639.263708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.263708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.545844 (E_RNA) where: Base-Base interactions energy: -462.430 where: short stacking energy: -173.000 Base-Backbone interact. energy: -1.468 local terms energy: -175.648180 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 0.282 (S_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: 464 Temperature: 1.000000 Total energy: -623.723318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.723318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.415937 (E_RNA) where: Base-Base interactions energy: -457.769 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.533 local terms energy: -166.113275 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 0.693 (S_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: 464 Temperature: 1.050000 Total energy: -573.046029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.046029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.854974 (E_RNA) where: Base-Base interactions energy: -421.913 where: short stacking energy: -167.173 Base-Backbone interact. energy: 0.971 local terms energy: -153.912466 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 1.809 (S_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: 464 Temperature: 1.100000 Total energy: -564.627154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.627154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.533654 (E_RNA) where: Base-Base interactions energy: -405.280 where: short stacking energy: -150.319 Base-Backbone interact. energy: -1.210 local terms energy: -159.043851 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.907 (S_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: 464 Temperature: 1.150000 Total energy: -582.479276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.479276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.656325 (E_RNA) where: Base-Base interactions energy: -415.494 where: short stacking energy: -153.649 Base-Backbone interact. energy: 1.785 local terms energy: -169.947809 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -42.472 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -546.000893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.000893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.699177 (E_RNA) where: Base-Base interactions energy: -381.752 where: short stacking energy: -146.967 Base-Backbone interact. energy: 1.097 local terms energy: -166.043767 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 0.698 (S_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: 464 Temperature: 1.250000 Total energy: -515.708877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.708877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.386649 (E_RNA) where: Base-Base interactions energy: -369.484 where: short stacking energy: -151.086 Base-Backbone interact. energy: -0.716 local terms energy: -149.186420 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 3.678 (S_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: 464 Temperature: 1.300000 Total energy: -456.433105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.433105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.938359 (E_RNA) where: Base-Base interactions energy: -319.285 where: short stacking energy: -124.013 Base-Backbone interact. energy: -0.708 local terms energy: -140.945924 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 4.505 (S_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: 464 Temperature: 1.350000 Total energy: -486.839872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.839872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.273662 (E_RNA) where: Base-Base interactions energy: -353.298 where: short stacking energy: -134.414 Base-Backbone interact. energy: -1.264 local terms energy: -138.711858 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -30.912 Dist. restrs. and SS energy: 6.434 (S_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: 465 Temperature: 0.900000 Total energy: -646.802876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.802876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.464557 (E_RNA) where: Base-Base interactions energy: -455.120 where: short stacking energy: -175.914 Base-Backbone interact. energy: -1.307 local terms energy: -191.037543 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.662 (S_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: 465 Temperature: 0.950000 Total energy: -638.353340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.353340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.642750 (E_RNA) where: Base-Base interactions energy: -452.976 where: short stacking energy: -175.114 Base-Backbone interact. energy: -1.669 local terms energy: -183.997827 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -635.036311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.036311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.326822 (E_RNA) where: Base-Base interactions energy: -451.844 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.784 local terms energy: -182.698449 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -590.644348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.644348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.677590 (E_RNA) where: Base-Base interactions energy: -416.804 where: short stacking energy: -159.518 Base-Backbone interact. energy: -1.042 local terms energy: -173.831595 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -571.781805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.781805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.061229 (E_RNA) where: Base-Base interactions energy: -412.264 where: short stacking energy: -158.551 Base-Backbone interact. energy: 0.709 local terms energy: -160.505975 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -561.181903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.181903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.766066 (E_RNA) where: Base-Base interactions energy: -395.533 where: short stacking energy: -152.362 Base-Backbone interact. energy: -1.126 local terms energy: -166.106637 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 1.584 (S_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: 465 Temperature: 1.200000 Total energy: -526.194310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.194310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.737408 (E_RNA) where: Base-Base interactions energy: -379.054 where: short stacking energy: -145.405 Base-Backbone interact. energy: -0.944 local terms energy: -146.740127 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.543 (S_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: 465 Temperature: 1.250000 Total energy: -519.713170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.713170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.912073 (E_RNA) where: Base-Base interactions energy: -385.022 where: short stacking energy: -150.291 Base-Backbone interact. energy: 4.276 local terms energy: -140.166025 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 1.199 (S_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: 465 Temperature: 1.300000 Total energy: -435.434879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.434879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.119295 (E_RNA) where: Base-Base interactions energy: -317.851 where: short stacking energy: -120.263 Base-Backbone interact. energy: -1.060 local terms energy: -130.208300 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -25.330 Dist. restrs. and SS energy: 13.684 (S_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: 465 Temperature: 1.350000 Total energy: -470.144280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.144280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.426278 (E_RNA) where: Base-Base interactions energy: -356.946 where: short stacking energy: -135.420 Base-Backbone interact. energy: 0.049 local terms energy: -117.529496 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 4.282 (S_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: 466 Temperature: 0.900000 Total energy: -640.613771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.613771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.846731 (E_RNA) where: Base-Base interactions energy: -462.829 where: short stacking energy: -185.294 Base-Backbone interact. energy: -1.500 local terms energy: -182.518402 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 6.233 (S_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: 466 Temperature: 0.950000 Total energy: -622.535150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.535150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.021161 (E_RNA) where: Base-Base interactions energy: -443.287 where: short stacking energy: -154.577 Base-Backbone interact. energy: -1.405 local terms energy: -178.328583 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -602.165327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.165327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.599210 (E_RNA) where: Base-Base interactions energy: -428.715 where: short stacking energy: -165.952 Base-Backbone interact. energy: 0.838 local terms energy: -174.722471 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -619.805758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.805758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.154661 (E_RNA) where: Base-Base interactions energy: -437.661 where: short stacking energy: -160.139 Base-Backbone interact. energy: -0.921 local terms energy: -181.572680 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -567.079469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.079469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.820151 (E_RNA) where: Base-Base interactions energy: -403.801 where: short stacking energy: -150.212 Base-Backbone interact. energy: 4.605 local terms energy: -169.623731 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -545.302082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.302082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.455644 (E_RNA) where: Base-Base interactions energy: -396.145 where: short stacking energy: -152.124 Base-Backbone interact. energy: 1.093 local terms energy: -153.403664 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -521.052975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.052975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.541866 (E_RNA) where: Base-Base interactions energy: -374.000 where: short stacking energy: -147.969 Base-Backbone interact. energy: -1.769 local terms energy: -147.773560 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -517.062850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.062850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.754904 (E_RNA) where: Base-Base interactions energy: -353.351 where: short stacking energy: -131.576 Base-Backbone interact. energy: -1.690 local terms energy: -164.713281 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -496.381443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.381443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.547939 (E_RNA) where: Base-Base interactions energy: -364.524 where: short stacking energy: -130.497 Base-Backbone interact. energy: -0.724 local terms energy: -140.299594 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: 9.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -445.924278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.924278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.932768 (E_RNA) where: Base-Base interactions energy: -311.206 where: short stacking energy: -119.677 Base-Backbone interact. energy: 0.054 local terms energy: -141.780677 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 7.008 (S_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: 467 Temperature: 0.900000 Total energy: -632.920739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.920739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.678470 (E_RNA) where: Base-Base interactions energy: -462.831 where: short stacking energy: -170.504 Base-Backbone interact. energy: -0.911 local terms energy: -169.936266 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.758 (S_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: 467 Temperature: 0.950000 Total energy: -638.133807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.133807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.346148 (E_RNA) where: Base-Base interactions energy: -456.423 where: short stacking energy: -165.215 Base-Backbone interact. energy: 0.286 local terms energy: -182.208709 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -600.283291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.283291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.425011 (E_RNA) where: Base-Base interactions energy: -413.430 where: short stacking energy: -163.022 Base-Backbone interact. energy: -0.925 local terms energy: -187.070301 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -611.857308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.857308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.558364 (E_RNA) where: Base-Base interactions energy: -437.564 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.864 local terms energy: -174.130291 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -589.006982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.006982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.089237 (E_RNA) where: Base-Base interactions energy: -427.257 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.763 local terms energy: -162.069549 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -544.508223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.508223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.415756 (E_RNA) where: Base-Base interactions energy: -391.687 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.715 local terms energy: -155.013906 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -515.896264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.896264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.967960 (E_RNA) where: Base-Base interactions energy: -378.971 where: short stacking energy: -145.325 Base-Backbone interact. energy: -1.834 local terms energy: -136.163088 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -502.474223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.474223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.724704 (E_RNA) where: Base-Base interactions energy: -352.837 where: short stacking energy: -132.119 Base-Backbone interact. energy: 1.016 local terms energy: -158.903137 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 8.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -493.024103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.024103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.275255 (E_RNA) where: Base-Base interactions energy: -356.099 where: short stacking energy: -134.575 Base-Backbone interact. energy: -0.016 local terms energy: -138.161054 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -32.010 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -404.204403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.204403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.025830 (E_RNA) where: Base-Base interactions energy: -290.734 where: short stacking energy: -123.546 Base-Backbone interact. energy: -0.694 local terms energy: -129.598396 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -27.680 Dist. restrs. and SS energy: 16.821 (S_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: 468 Temperature: 0.900000 Total energy: -642.965527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.965527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.724586 (E_RNA) where: Base-Base interactions energy: -465.142 where: short stacking energy: -177.079 Base-Backbone interact. energy: -0.977 local terms energy: -177.605091 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 0.759 (S_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: 468 Temperature: 0.950000 Total energy: -626.203237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.203237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.757184 (E_RNA) where: Base-Base interactions energy: -457.596 where: short stacking energy: -166.857 Base-Backbone interact. energy: 0.053 local terms energy: -169.213805 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -602.009805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.009805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.812669 (E_RNA) where: Base-Base interactions energy: -433.667 where: short stacking energy: -157.805 Base-Backbone interact. energy: -0.689 local terms energy: -168.456352 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -574.355512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.355512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.729646 (E_RNA) where: Base-Base interactions energy: -408.517 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.623 local terms energy: -165.589748 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -564.884270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.884270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.716078 (E_RNA) where: Base-Base interactions energy: -401.125 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.712 local terms energy: -164.879570 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -556.167845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.167845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.630236 (E_RNA) where: Base-Base interactions energy: -409.035 where: short stacking energy: -147.725 Base-Backbone interact. energy: -1.266 local terms energy: -147.328661 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -541.922657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.922657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.757765 (E_RNA) where: Base-Base interactions energy: -376.754 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.270 local terms energy: -166.734353 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -521.270254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.270254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.330764 (E_RNA) where: Base-Base interactions energy: -365.535 where: short stacking energy: -136.503 Base-Backbone interact. energy: -0.448 local terms energy: -156.347830 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 1.061 (S_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: 468 Temperature: 1.300000 Total energy: -437.486767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.486767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.903553 (E_RNA) where: Base-Base interactions energy: -304.070 where: short stacking energy: -110.945 Base-Backbone interact. energy: -1.511 local terms energy: -136.322392 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 4.417 (S_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: 468 Temperature: 1.350000 Total energy: -482.823009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.823009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.871401 (E_RNA) where: Base-Base interactions energy: -343.761 where: short stacking energy: -122.835 Base-Backbone interact. energy: 0.122 local terms energy: -144.232281 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 5.048 (S_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: 469 Temperature: 0.900000 Total energy: -638.608837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.608837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.994595 (E_RNA) where: Base-Base interactions energy: -459.903 where: short stacking energy: -160.535 Base-Backbone interact. energy: -1.228 local terms energy: -179.863010 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 2.386 (S_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: 469 Temperature: 0.950000 Total energy: -646.693186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.693186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.497201 (E_RNA) where: Base-Base interactions energy: -461.214 where: short stacking energy: -178.195 Base-Backbone interact. energy: -0.751 local terms energy: -185.532385 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -578.231249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.231249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.714039 (E_RNA) where: Base-Base interactions energy: -414.609 where: short stacking energy: -164.291 Base-Backbone interact. energy: 1.336 local terms energy: -165.441645 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -41.810 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -592.462651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.462651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.913349 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -173.609 Base-Backbone interact. energy: 3.968 local terms energy: -164.436187 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.451 (S_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: 469 Temperature: 1.100000 Total energy: -584.726805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.726805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.291982 (E_RNA) where: Base-Base interactions energy: -426.704 where: short stacking energy: -160.888 Base-Backbone interact. energy: 0.141 local terms energy: -159.729309 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -574.307950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.307950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.097804 (E_RNA) where: Base-Base interactions energy: -422.037 where: short stacking energy: -164.236 Base-Backbone interact. energy: -1.066 local terms energy: -151.994092 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -513.229351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.229351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.188082 (E_RNA) where: Base-Base interactions energy: -368.548 where: short stacking energy: -130.197 Base-Backbone interact. energy: -0.240 local terms energy: -145.400576 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.959 (S_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: 469 Temperature: 1.250000 Total energy: -550.449506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.449506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.367962 (E_RNA) where: Base-Base interactions energy: -385.217 where: short stacking energy: -160.916 Base-Backbone interact. energy: -1.104 local terms energy: -168.046433 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 3.918 (S_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: 469 Temperature: 1.300000 Total energy: -433.866719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.866719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.458035 (E_RNA) where: Base-Base interactions energy: -305.273 where: short stacking energy: -114.157 Base-Backbone interact. energy: -1.777 local terms energy: -138.408070 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 11.591 (S_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: 469 Temperature: 1.350000 Total energy: -486.962947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.962947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.522306 (E_RNA) where: Base-Base interactions energy: -338.147 where: short stacking energy: -125.983 Base-Backbone interact. energy: -0.059 local terms energy: -151.315327 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 2.559 (S_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: 470 Temperature: 0.900000 Total energy: -652.206795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.206795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.823569 (E_RNA) where: Base-Base interactions energy: -466.942 where: short stacking energy: -182.534 Base-Backbone interact. energy: 2.454 local terms energy: -188.335945 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 0.617 (S_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: 470 Temperature: 0.950000 Total energy: -616.740762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.740762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.743358 (E_RNA) where: Base-Base interactions energy: -450.099 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.820 local terms energy: -168.824819 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -580.932551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.932551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.060742 (E_RNA) where: Base-Base interactions energy: -405.640 where: short stacking energy: -162.313 Base-Backbone interact. energy: 0.410 local terms energy: -176.830454 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -580.899497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.899497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.448164 (E_RNA) where: Base-Base interactions energy: -409.977 where: short stacking energy: -162.125 Base-Backbone interact. energy: -1.119 local terms energy: -171.352322 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -589.595913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.595913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.212338 (E_RNA) where: Base-Base interactions energy: -412.892 where: short stacking energy: -155.975 Base-Backbone interact. energy: -0.722 local terms energy: -176.598188 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -546.017174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.017174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.281931 (E_RNA) where: Base-Base interactions energy: -390.339 where: short stacking energy: -162.743 Base-Backbone interact. energy: 0.797 local terms energy: -158.739822 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -517.924268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.924268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.702191 (E_RNA) where: Base-Base interactions energy: -365.763 where: short stacking energy: -150.163 Base-Backbone interact. energy: 5.462 local terms energy: -161.402108 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 3.778 (S_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: 470 Temperature: 1.250000 Total energy: -520.321694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.321694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.649000 (E_RNA) where: Base-Base interactions energy: -368.627 where: short stacking energy: -142.041 Base-Backbone interact. energy: 1.053 local terms energy: -156.074524 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -495.174351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.174351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.455303 (E_RNA) where: Base-Base interactions energy: -375.193 where: short stacking energy: -146.535 Base-Backbone interact. energy: 0.483 local terms energy: -121.745055 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -417.591457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.591457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.386106 (E_RNA) where: Base-Base interactions energy: -301.055 where: short stacking energy: -126.942 Base-Backbone interact. energy: 0.729 local terms energy: -132.060524 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: 14.795 (S_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: 471 Temperature: 0.900000 Total energy: -646.466582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.466582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.676888 (E_RNA) where: Base-Base interactions energy: -465.460 where: short stacking energy: -182.653 Base-Backbone interact. energy: 0.489 local terms energy: -181.706351 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: 0.210 (S_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: 471 Temperature: 0.950000 Total energy: -619.416972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.416972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.844622 (E_RNA) where: Base-Base interactions energy: -443.642 where: short stacking energy: -157.272 Base-Backbone interact. energy: -1.698 local terms energy: -177.504415 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -596.645509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.645509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.095899 (E_RNA) where: Base-Base interactions energy: -419.439 where: short stacking energy: -157.330 Base-Backbone interact. energy: -0.808 local terms energy: -176.848445 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 0.450 (S_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: 471 Temperature: 1.050000 Total energy: -587.023133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.023133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.842786 (E_RNA) where: Base-Base interactions energy: -405.011 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.310 local terms energy: -182.521467 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -593.254505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.254505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.730456 (E_RNA) where: Base-Base interactions energy: -424.368 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.431 local terms energy: -169.930859 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -555.837496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.837496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.224682 (E_RNA) where: Base-Base interactions energy: -398.329 where: short stacking energy: -145.855 Base-Backbone interact. energy: -0.513 local terms energy: -157.383266 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 0.387 (S_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: 471 Temperature: 1.200000 Total energy: -517.962733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.962733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.974377 (E_RNA) where: Base-Base interactions energy: -370.249 where: short stacking energy: -151.678 Base-Backbone interact. energy: -1.415 local terms energy: -150.310534 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -516.363897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.363897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.674280 (E_RNA) where: Base-Base interactions energy: -374.223 where: short stacking energy: -147.870 Base-Backbone interact. energy: -0.528 local terms energy: -143.923388 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -502.659975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.659975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.446189 (E_RNA) where: Base-Base interactions energy: -352.325 where: short stacking energy: -140.174 Base-Backbone interact. energy: -1.155 local terms energy: -151.966775 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -408.960910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.960910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.410687 (E_RNA) where: Base-Base interactions energy: -298.543 where: short stacking energy: -102.729 Base-Backbone interact. energy: -0.669 local terms energy: -118.198580 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -18.711 Dist. restrs. and SS energy: 8.450 (S_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: 472 Temperature: 0.900000 Total energy: -654.570719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.570719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.088427 (E_RNA) where: Base-Base interactions energy: -467.783 where: short stacking energy: -177.216 Base-Backbone interact. energy: 0.805 local terms energy: -188.110108 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 0.518 (S_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: 472 Temperature: 0.950000 Total energy: -629.343833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.343833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.099196 (E_RNA) where: Base-Base interactions energy: -458.649 where: short stacking energy: -176.319 Base-Backbone interact. energy: -0.295 local terms energy: -171.155513 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -596.208144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.208144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.476349 (E_RNA) where: Base-Base interactions energy: -423.434 where: short stacking energy: -166.156 Base-Backbone interact. energy: -1.032 local terms energy: -172.010587 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 0.268 (S_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: 472 Temperature: 1.050000 Total energy: -558.247899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.247899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.526891 (E_RNA) where: Base-Base interactions energy: -399.832 where: short stacking energy: -167.317 Base-Backbone interact. energy: 0.599 local terms energy: -163.293211 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 4.279 (S_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: 472 Temperature: 1.100000 Total energy: -564.641903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.641903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.313001 (E_RNA) where: Base-Base interactions energy: -397.502 where: short stacking energy: -155.510 Base-Backbone interact. energy: -1.822 local terms energy: -165.989293 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -558.189954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.189954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.809524 (E_RNA) where: Base-Base interactions energy: -405.053 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.410 local terms energy: -153.346452 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -532.555195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.555195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.206562 (E_RNA) where: Base-Base interactions energy: -381.459 where: short stacking energy: -134.549 Base-Backbone interact. energy: -1.611 local terms energy: -150.137253 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -25.189 Dist. restrs. and SS energy: 0.651 (S_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: 472 Temperature: 1.250000 Total energy: -525.243685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.243685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.679988 (E_RNA) where: Base-Base interactions energy: -379.307 where: short stacking energy: -151.824 Base-Backbone interact. energy: -0.891 local terms energy: -147.481987 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -509.241379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.241379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.966494 (E_RNA) where: Base-Base interactions energy: -350.991 where: short stacking energy: -131.076 Base-Backbone interact. energy: -0.011 local terms energy: -159.964870 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -430.154281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.154281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.524854 (E_RNA) where: Base-Base interactions energy: -304.270 where: short stacking energy: -112.292 Base-Backbone interact. energy: -0.679 local terms energy: -131.576310 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 6.371 (S_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: 473 Temperature: 0.900000 Total energy: -653.958240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.958240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.372414 (E_RNA) where: Base-Base interactions energy: -475.298 where: short stacking energy: -177.038 Base-Backbone interact. energy: -1.517 local terms energy: -177.557578 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 0.414 (S_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: 473 Temperature: 0.950000 Total energy: -625.493931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.493931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.170668 (E_RNA) where: Base-Base interactions energy: -445.852 where: short stacking energy: -176.002 Base-Backbone interact. energy: -0.359 local terms energy: -179.959626 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -595.272477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.272477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.935852 (E_RNA) where: Base-Base interactions energy: -432.324 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.888 local terms energy: -162.724214 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -608.681373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.681373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.182401 (E_RNA) where: Base-Base interactions energy: -442.728 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.012 local terms energy: -167.442731 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 1.501 (S_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: 473 Temperature: 1.100000 Total energy: -564.989107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.989107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.211431 (E_RNA) where: Base-Base interactions energy: -414.880 where: short stacking energy: -152.474 Base-Backbone interact. energy: 2.134 local terms energy: -153.465224 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 1.222 (S_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: 473 Temperature: 1.150000 Total energy: -527.312886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.312886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.401164 (E_RNA) where: Base-Base interactions energy: -378.226 where: short stacking energy: -139.985 Base-Backbone interact. energy: -0.341 local terms energy: -150.833506 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -30.106 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -531.605518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.605518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.481078 (E_RNA) where: Base-Base interactions energy: -379.881 where: short stacking energy: -158.336 Base-Backbone interact. energy: 1.244 local terms energy: -157.843591 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -511.801467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.801467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.761726 (E_RNA) where: Base-Base interactions energy: -361.185 where: short stacking energy: -135.483 Base-Backbone interact. energy: -1.138 local terms energy: -151.439073 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: 1.960 (S_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: 473 Temperature: 1.300000 Total energy: -497.141894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.141894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.128850 (E_RNA) where: Base-Base interactions energy: -355.386 where: short stacking energy: -148.682 Base-Backbone interact. energy: -0.942 local terms energy: -141.800312 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -430.886271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.886271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.216268 (E_RNA) where: Base-Base interactions energy: -318.736 where: short stacking energy: -118.945 Base-Backbone interact. energy: 6.368 local terms energy: -124.848931 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -30.634 Dist. restrs. and SS energy: 6.330 (S_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: 474 Temperature: 0.900000 Total energy: -658.504103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.504103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.967952 (E_RNA) where: Base-Base interactions energy: -476.560 where: short stacking energy: -171.825 Base-Backbone interact. energy: -0.606 local terms energy: -181.801856 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: 0.464 (S_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: 474 Temperature: 0.950000 Total energy: -640.593613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.593613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.203075 (E_RNA) where: Base-Base interactions energy: -461.909 where: short stacking energy: -177.698 Base-Backbone interact. energy: -0.857 local terms energy: -178.436867 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -611.554930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.554930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.788393 (E_RNA) where: Base-Base interactions energy: -442.790 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.843 local terms energy: -170.155389 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -590.921357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.921357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.072329 (E_RNA) where: Base-Base interactions energy: -416.095 where: short stacking energy: -156.803 Base-Backbone interact. energy: -1.324 local terms energy: -173.653519 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.151 (S_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: 474 Temperature: 1.100000 Total energy: -569.120328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.120328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.288905 (E_RNA) where: Base-Base interactions energy: -414.684 where: short stacking energy: -162.942 Base-Backbone interact. energy: -1.492 local terms energy: -158.112556 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -43.967 Dist. restrs. and SS energy: 5.169 (S_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: 474 Temperature: 1.150000 Total energy: -539.831085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.831085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.877858 (E_RNA) where: Base-Base interactions energy: -390.819 where: short stacking energy: -148.631 Base-Backbone interact. energy: -0.767 local terms energy: -150.291619 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -34.056 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -555.129751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.129751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.598879 (E_RNA) where: Base-Base interactions energy: -415.424 where: short stacking energy: -158.088 Base-Backbone interact. energy: -1.623 local terms energy: -147.551320 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 9.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -520.316730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.316730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.581354 (E_RNA) where: Base-Base interactions energy: -379.606 where: short stacking energy: -148.556 Base-Backbone interact. energy: -1.267 local terms energy: -145.707950 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 6.265 (S_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: 474 Temperature: 1.300000 Total energy: -411.524783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.524783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.679509 (E_RNA) where: Base-Base interactions energy: -296.744 where: short stacking energy: -111.113 Base-Backbone interact. energy: 2.655 local terms energy: -119.590587 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -22.364 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -487.107380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.107380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.693154 (E_RNA) where: Base-Base interactions energy: -347.954 where: short stacking energy: -138.917 Base-Backbone interact. energy: -0.544 local terms energy: -145.195077 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 6.586 (S_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: 475 Temperature: 0.900000 Total energy: -650.049424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.049424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.727351 (E_RNA) where: Base-Base interactions energy: -460.408 where: short stacking energy: -171.197 Base-Backbone interact. energy: 1.176 local terms energy: -192.495094 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 1.678 (S_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: 475 Temperature: 0.950000 Total energy: -643.553456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.553456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.772610 (E_RNA) where: Base-Base interactions energy: -468.733 where: short stacking energy: -178.787 Base-Backbone interact. energy: -1.082 local terms energy: -173.957492 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -616.681106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.681106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.089307 (E_RNA) where: Base-Base interactions energy: -443.148 where: short stacking energy: -165.107 Base-Backbone interact. energy: -0.380 local terms energy: -175.560919 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 2.408 (S_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: 475 Temperature: 1.050000 Total energy: -579.972845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.972845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.426617 (E_RNA) where: Base-Base interactions energy: -417.004 where: short stacking energy: -158.375 Base-Backbone interact. energy: -0.777 local terms energy: -164.645478 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -555.629519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.629519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.825956 (E_RNA) where: Base-Base interactions energy: -400.616 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.311 local terms energy: -155.899407 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -539.009473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.009473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.581097 (E_RNA) where: Base-Base interactions energy: -382.058 where: short stacking energy: -143.639 Base-Backbone interact. energy: -0.691 local terms energy: -156.831701 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -534.969263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.969263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.782388 (E_RNA) where: Base-Base interactions energy: -388.851 where: short stacking energy: -152.809 Base-Backbone interact. energy: -1.670 local terms energy: -152.260534 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 7.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -525.934854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.934854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.796015 (E_RNA) where: Base-Base interactions energy: -377.230 where: short stacking energy: -135.794 Base-Backbone interact. energy: -0.022 local terms energy: -150.544122 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 1.861 (S_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: 475 Temperature: 1.300000 Total energy: -428.086382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.086382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.537658 (E_RNA) where: Base-Base interactions energy: -298.293 where: short stacking energy: -115.680 Base-Backbone interact. energy: -0.819 local terms energy: -138.426397 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 9.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -520.620078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.620078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.448805 (E_RNA) where: Base-Base interactions energy: -376.217 where: short stacking energy: -149.900 Base-Backbone interact. energy: -2.065 local terms energy: -144.166720 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 1.829 (S_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: 476 Temperature: 0.900000 Total energy: -643.083648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.083648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.843679 (E_RNA) where: Base-Base interactions energy: -471.544 where: short stacking energy: -172.469 Base-Backbone interact. energy: 0.752 local terms energy: -173.052192 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.760 (S_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: 476 Temperature: 0.950000 Total energy: -640.490744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.490744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.035205 (E_RNA) where: Base-Base interactions energy: -456.330 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.555 local terms energy: -184.150670 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -586.524923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.524923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.353741 (E_RNA) where: Base-Base interactions energy: -412.591 where: short stacking energy: -173.039 Base-Backbone interact. energy: -1.009 local terms energy: -174.754197 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 1.829 (S_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: 476 Temperature: 1.050000 Total energy: -605.673771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.673771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.725269 (E_RNA) where: Base-Base interactions energy: -432.968 where: short stacking energy: -174.790 Base-Backbone interact. energy: -0.519 local terms energy: -174.238264 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -570.286540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.286540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.043566 (E_RNA) where: Base-Base interactions energy: -413.887 where: short stacking energy: -151.595 Base-Backbone interact. energy: -1.871 local terms energy: -155.286366 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 0.757 (S_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: 476 Temperature: 1.150000 Total energy: -550.637417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.637417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.374879 (E_RNA) where: Base-Base interactions energy: -398.429 where: short stacking energy: -154.895 Base-Backbone interact. energy: -0.741 local terms energy: -153.204703 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -541.098553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.098553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.846591 (E_RNA) where: Base-Base interactions energy: -383.833 where: short stacking energy: -127.676 Base-Backbone interact. energy: -1.203 local terms energy: -157.810352 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 1.748 (S_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: 476 Temperature: 1.250000 Total energy: -532.710805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.710805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.562929 (E_RNA) where: Base-Base interactions energy: -377.732 where: short stacking energy: -145.001 Base-Backbone interact. energy: -0.668 local terms energy: -156.162534 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -537.844341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.844341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.137242 (E_RNA) where: Base-Base interactions energy: -382.954 where: short stacking energy: -148.057 Base-Backbone interact. energy: 0.019 local terms energy: -157.202119 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -410.481471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.481471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.833042 (E_RNA) where: Base-Base interactions energy: -303.139 where: short stacking energy: -121.912 Base-Backbone interact. energy: 0.680 local terms energy: -115.373558 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -11.345 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -27.486 Dist. restrs. and SS energy: 7.352 (S_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: 477 Temperature: 0.900000 Total energy: -646.162435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.162435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.499240 (E_RNA) where: Base-Base interactions energy: -466.913 where: short stacking energy: -179.752 Base-Backbone interact. energy: -1.853 local terms energy: -177.733396 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: 0.337 (S_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: 477 Temperature: 0.950000 Total energy: -584.654846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.654846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.005274 (E_RNA) where: Base-Base interactions energy: -417.129 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.731 local terms energy: -170.145516 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 3.350 (S_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: 477 Temperature: 1.000000 Total energy: -615.102955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.102955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.357968 (E_RNA) where: Base-Base interactions energy: -434.468 where: short stacking energy: -165.877 Base-Backbone interact. energy: -1.871 local terms energy: -179.019225 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -605.761737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.761737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.919899 (E_RNA) where: Base-Base interactions energy: -438.935 where: short stacking energy: -170.174 Base-Backbone interact. energy: 3.164 local terms energy: -172.148819 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -571.521804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.521804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.683858 (E_RNA) where: Base-Base interactions energy: -416.510 where: short stacking energy: -157.747 Base-Backbone interact. energy: -0.897 local terms energy: -155.276864 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -552.798823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.798823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.480500 (E_RNA) where: Base-Base interactions energy: -399.265 where: short stacking energy: -152.276 Base-Backbone interact. energy: 1.027 local terms energy: -156.242247 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -33.255 Dist. restrs. and SS energy: 1.682 (S_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: 477 Temperature: 1.200000 Total energy: -521.486287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.486287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.259345 (E_RNA) where: Base-Base interactions energy: -377.679 where: short stacking energy: -145.698 Base-Backbone interact. energy: -0.200 local terms energy: -145.380184 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 1.773 (S_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: 477 Temperature: 1.250000 Total energy: -540.819549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.819549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.858591 (E_RNA) where: Base-Base interactions energy: -388.897 where: short stacking energy: -141.110 Base-Backbone interact. energy: -2.290 local terms energy: -158.671282 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 9.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -514.833183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.833183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.830400 (E_RNA) where: Base-Base interactions energy: -375.205 where: short stacking energy: -136.919 Base-Backbone interact. energy: -0.904 local terms energy: -141.721627 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -31.089 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -452.117200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.117200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.609941 (E_RNA) where: Base-Base interactions energy: -314.673 where: short stacking energy: -127.070 Base-Backbone interact. energy: -1.586 local terms energy: -147.350793 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -30.935 Dist. restrs. and SS energy: 11.493 (S_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: 478 Temperature: 0.900000 Total energy: -643.822032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.822032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.145794 (E_RNA) where: Base-Base interactions energy: -460.403 where: short stacking energy: -181.098 Base-Backbone interact. energy: -1.168 local terms energy: -182.574558 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 0.324 (S_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: 478 Temperature: 0.950000 Total energy: -602.330410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.330410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.012162 (E_RNA) where: Base-Base interactions energy: -431.663 where: short stacking energy: -157.258 Base-Backbone interact. energy: 1.846 local terms energy: -173.194991 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.682 (S_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: 478 Temperature: 1.000000 Total energy: -611.597879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.597879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.007108 (E_RNA) where: Base-Base interactions energy: -445.603 where: short stacking energy: -165.088 Base-Backbone interact. energy: 0.949 local terms energy: -167.353235 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 0.409 (S_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: 478 Temperature: 1.050000 Total energy: -622.103727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.103727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.924434 (E_RNA) where: Base-Base interactions energy: -449.755 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.186 local terms energy: -174.983850 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -571.121735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.121735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.591219 (E_RNA) where: Base-Base interactions energy: -411.900 where: short stacking energy: -154.073 Base-Backbone interact. energy: -1.051 local terms energy: -160.639397 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -540.721221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.721221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.210735 (E_RNA) where: Base-Base interactions energy: -392.642 where: short stacking energy: -154.918 Base-Backbone interact. energy: 1.326 local terms energy: -150.894363 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 1.490 (S_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: 478 Temperature: 1.200000 Total energy: -557.783391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.783391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.722644 (E_RNA) where: Base-Base interactions energy: -404.776 where: short stacking energy: -152.799 Base-Backbone interact. energy: -0.658 local terms energy: -154.289196 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -522.963547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.963547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.284415 (E_RNA) where: Base-Base interactions energy: -370.501 where: short stacking energy: -143.583 Base-Backbone interact. energy: 1.341 local terms energy: -155.124114 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -517.655194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.655194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.232091 (E_RNA) where: Base-Base interactions energy: -363.713 where: short stacking energy: -141.203 Base-Backbone interact. energy: -0.223 local terms energy: -156.295885 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -428.691080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.691080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.168679 (E_RNA) where: Base-Base interactions energy: -316.220 where: short stacking energy: -119.202 Base-Backbone interact. energy: -0.226 local terms energy: -120.722844 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 8.478 (S_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: 479 Temperature: 0.900000 Total energy: -651.048328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.048328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.321811 (E_RNA) where: Base-Base interactions energy: -464.708 where: short stacking energy: -179.745 Base-Backbone interact. energy: -0.036 local terms energy: -186.577458 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 0.273 (S_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: 479 Temperature: 0.950000 Total energy: -625.177647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.177647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.068332 (E_RNA) where: Base-Base interactions energy: -459.355 where: short stacking energy: -172.298 Base-Backbone interact. energy: 1.606 local terms energy: -168.319036 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -598.064469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.064469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.917882 (E_RNA) where: Base-Base interactions energy: -431.798 where: short stacking energy: -165.278 Base-Backbone interact. energy: -1.163 local terms energy: -165.956936 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.853 (S_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: 479 Temperature: 1.050000 Total energy: -595.544738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.544738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.406410 (E_RNA) where: Base-Base interactions energy: -431.693 where: short stacking energy: -157.653 Base-Backbone interact. energy: 2.077 local terms energy: -169.790354 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 3.862 (S_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: 479 Temperature: 1.100000 Total energy: -584.162816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.162816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.093649 (E_RNA) where: Base-Base interactions energy: -426.747 where: short stacking energy: -170.391 Base-Backbone interact. energy: -0.557 local terms energy: -161.789543 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -571.586087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.586087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.459407 (E_RNA) where: Base-Base interactions energy: -399.163 where: short stacking energy: -164.302 Base-Backbone interact. energy: -0.312 local terms energy: -173.984750 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -545.119847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.119847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.155023 (E_RNA) where: Base-Base interactions energy: -389.847 where: short stacking energy: -155.525 Base-Backbone interact. energy: -1.112 local terms energy: -155.196150 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 1.035 (S_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: 479 Temperature: 1.250000 Total energy: -522.883937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.883937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.309262 (E_RNA) where: Base-Base interactions energy: -360.400 where: short stacking energy: -137.176 Base-Backbone interact. energy: -0.307 local terms energy: -164.602839 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -487.526735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.526735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.108195 (E_RNA) where: Base-Base interactions energy: -340.207 where: short stacking energy: -137.590 Base-Backbone interact. energy: -0.433 local terms energy: -152.468848 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -411.611033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.611033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.825916 (E_RNA) where: Base-Base interactions energy: -281.861 where: short stacking energy: -104.115 Base-Backbone interact. energy: -1.670 local terms energy: -132.294328 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 4.215 (S_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: 480 Temperature: 0.900000 Total energy: -650.599330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.599330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.663219 (E_RNA) where: Base-Base interactions energy: -470.746 where: short stacking energy: -174.850 Base-Backbone interact. energy: -1.649 local terms energy: -179.268234 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 1.064 (S_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: 480 Temperature: 0.950000 Total energy: -640.838976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.838976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.353783 (E_RNA) where: Base-Base interactions energy: -461.763 where: short stacking energy: -176.526 Base-Backbone interact. energy: -2.090 local terms energy: -177.500806 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -621.881705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.881705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.505450 (E_RNA) where: Base-Base interactions energy: -442.732 where: short stacking energy: -168.453 Base-Backbone interact. energy: -1.392 local terms energy: -178.381908 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 0.624 (S_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: 480 Temperature: 1.050000 Total energy: -574.766122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.766122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.108870 (E_RNA) where: Base-Base interactions energy: -406.674 where: short stacking energy: -158.544 Base-Backbone interact. energy: -0.317 local terms energy: -169.118482 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 1.343 (S_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: 480 Temperature: 1.100000 Total energy: -581.998053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.998053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.051919 (E_RNA) where: Base-Base interactions energy: -410.212 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.846 local terms energy: -172.994089 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -544.478512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.478512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.456070 (E_RNA) where: Base-Base interactions energy: -387.103 where: short stacking energy: -140.353 Base-Backbone interact. energy: -0.913 local terms energy: -159.440330 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 2.978 (S_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: 480 Temperature: 1.200000 Total energy: -547.114244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.114244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.272994 (E_RNA) where: Base-Base interactions energy: -396.995 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.557 local terms energy: -149.721030 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 0.159 (S_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: 480 Temperature: 1.250000 Total energy: -544.545091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.545091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.010137 (E_RNA) where: Base-Base interactions energy: -398.970 where: short stacking energy: -162.717 Base-Backbone interact. energy: 0.148 local terms energy: -150.188034 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -479.890075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.890075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.919340 (E_RNA) where: Base-Base interactions energy: -345.057 where: short stacking energy: -133.280 Base-Backbone interact. energy: -1.602 local terms energy: -138.260794 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -391.420283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.420283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.514626 (E_RNA) where: Base-Base interactions energy: -288.171 where: short stacking energy: -120.941 Base-Backbone interact. energy: -0.398 local terms energy: -114.945902 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 12.094 (S_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: 481 Temperature: 0.900000 Total energy: -633.914683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.914683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.157273 (E_RNA) where: Base-Base interactions energy: -459.909 where: short stacking energy: -177.255 Base-Backbone interact. energy: -0.344 local terms energy: -174.904378 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 1.243 (S_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: 481 Temperature: 0.950000 Total energy: -632.468619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.468619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.800277 (E_RNA) where: Base-Base interactions energy: -452.718 where: short stacking energy: -173.276 Base-Backbone interact. energy: -0.275 local terms energy: -179.807357 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -604.683937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.683937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.007011 (E_RNA) where: Base-Base interactions energy: -435.225 where: short stacking energy: -162.663 Base-Backbone interact. energy: -0.730 local terms energy: -169.051834 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -33.595 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -575.564166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.564166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.873120 (E_RNA) where: Base-Base interactions energy: -409.718 where: short stacking energy: -158.007 Base-Backbone interact. energy: -2.318 local terms energy: -169.837358 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 6.309 (S_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: 481 Temperature: 1.100000 Total energy: -555.535016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.535016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.001306 (E_RNA) where: Base-Base interactions energy: -384.381 where: short stacking energy: -149.160 Base-Backbone interact. energy: -1.063 local terms energy: -171.557235 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 1.466 (S_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: 481 Temperature: 1.150000 Total energy: -561.305183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.305183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.666735 (E_RNA) where: Base-Base interactions energy: -389.884 where: short stacking energy: -161.115 Base-Backbone interact. energy: -0.721 local terms energy: -172.060953 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -530.224498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.224498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.495277 (E_RNA) where: Base-Base interactions energy: -381.633 where: short stacking energy: -147.786 Base-Backbone interact. energy: -1.477 local terms energy: -149.386120 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -505.666057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.666057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.166673 (E_RNA) where: Base-Base interactions energy: -368.913 where: short stacking energy: -143.069 Base-Backbone interact. energy: -0.778 local terms energy: -138.476422 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -32.205 Dist. restrs. and SS energy: 2.501 (S_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: 481 Temperature: 1.300000 Total energy: -511.303890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.303890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.887065 (E_RNA) where: Base-Base interactions energy: -363.580 where: short stacking energy: -140.684 Base-Backbone interact. energy: -0.876 local terms energy: -147.430572 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -454.659688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.659688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.458280 (E_RNA) where: Base-Base interactions energy: -324.733 where: short stacking energy: -124.088 Base-Backbone interact. energy: 2.504 local terms energy: -138.229397 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -20.948 Dist. restrs. and SS energy: 5.799 (S_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: 482 Temperature: 0.900000 Total energy: -641.516701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.516701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.804479 (E_RNA) where: Base-Base interactions energy: -452.454 where: short stacking energy: -168.848 Base-Backbone interact. energy: -0.980 local terms energy: -188.370148 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -42.987 Dist. restrs. and SS energy: 0.288 (S_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: 482 Temperature: 0.950000 Total energy: -629.721768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.721768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.684428 (E_RNA) where: Base-Base interactions energy: -445.980 where: short stacking energy: -172.670 Base-Backbone interact. energy: -2.350 local terms energy: -184.354677 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -596.927126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.927126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.953616 (E_RNA) where: Base-Base interactions energy: -437.987 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.834 local terms energy: -159.133361 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -580.528090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.528090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.827443 (E_RNA) where: Base-Base interactions energy: -403.361 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.567 local terms energy: -178.898754 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 2.299 (S_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: 482 Temperature: 1.100000 Total energy: -584.244480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.244480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.936221 (E_RNA) where: Base-Base interactions energy: -415.552 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.401 local terms energy: -168.983536 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 0.692 (S_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: 482 Temperature: 1.150000 Total energy: -532.820772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.820772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.472118 (E_RNA) where: Base-Base interactions energy: -379.059 where: short stacking energy: -150.678 Base-Backbone interact. energy: -1.120 local terms energy: -156.293106 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 3.651 (S_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: 482 Temperature: 1.200000 Total energy: -526.662631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.662631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.514086 (E_RNA) where: Base-Base interactions energy: -382.339 where: short stacking energy: -144.463 Base-Backbone interact. energy: -1.095 local terms energy: -145.080861 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 1.851 (S_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: 482 Temperature: 1.250000 Total energy: -541.338993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.338993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.255607 (E_RNA) where: Base-Base interactions energy: -385.753 where: short stacking energy: -144.232 Base-Backbone interact. energy: -0.664 local terms energy: -156.839239 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 1.917 (S_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: 482 Temperature: 1.300000 Total energy: -511.263202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.263202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.740018 (E_RNA) where: Base-Base interactions energy: -357.922 where: short stacking energy: -135.141 Base-Backbone interact. energy: -0.944 local terms energy: -157.873676 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -440.943491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.943491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.531117 (E_RNA) where: Base-Base interactions energy: -336.679 where: short stacking energy: -132.056 Base-Backbone interact. energy: -0.593 local terms energy: -112.259523 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 8.588 (S_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: 483 Temperature: 0.900000 Total energy: -634.487001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.487001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.653188 (E_RNA) where: Base-Base interactions energy: -453.858 where: short stacking energy: -168.497 Base-Backbone interact. energy: -1.126 local terms energy: -180.668982 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -629.495532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.495532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.379548 (E_RNA) where: Base-Base interactions energy: -456.929 where: short stacking energy: -179.477 Base-Backbone interact. energy: -2.480 local terms energy: -170.970649 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.884 (S_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: 483 Temperature: 1.000000 Total energy: -623.160142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.160142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.512969 (E_RNA) where: Base-Base interactions energy: -455.166 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.112 local terms energy: -168.234900 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 0.353 (S_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: 483 Temperature: 1.050000 Total energy: -585.691549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.691549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.311146 (E_RNA) where: Base-Base interactions energy: -424.154 where: short stacking energy: -172.819 Base-Backbone interact. energy: 0.336 local terms energy: -162.493024 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: 0.620 (S_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: 483 Temperature: 1.100000 Total energy: -577.348114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.348114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.033872 (E_RNA) where: Base-Base interactions energy: -425.412 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.940 local terms energy: -151.682332 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.686 (S_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: 483 Temperature: 1.150000 Total energy: -543.620176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.620176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.920228 (E_RNA) where: Base-Base interactions energy: -387.169 where: short stacking energy: -155.772 Base-Backbone interact. energy: 5.316 local terms energy: -166.067061 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 4.300 (S_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: 483 Temperature: 1.200000 Total energy: -530.460926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.460926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.351264 (E_RNA) where: Base-Base interactions energy: -380.684 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.451 local terms energy: -153.216221 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 3.890 (S_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: 483 Temperature: 1.250000 Total energy: -546.870504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.870504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.320726 (E_RNA) where: Base-Base interactions energy: -388.650 where: short stacking energy: -159.423 Base-Backbone interact. energy: -1.262 local terms energy: -158.409033 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 1.450 (S_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: 483 Temperature: 1.300000 Total energy: -518.606979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.606979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.176410 (E_RNA) where: Base-Base interactions energy: -374.229 where: short stacking energy: -133.804 Base-Backbone interact. energy: 0.312 local terms energy: -145.258770 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -473.064786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.064786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.051339 (E_RNA) where: Base-Base interactions energy: -333.889 where: short stacking energy: -142.350 Base-Backbone interact. energy: -1.549 local terms energy: -145.613198 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 7.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -622.446934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.446934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.203044 (E_RNA) where: Base-Base interactions energy: -442.571 where: short stacking energy: -173.349 Base-Backbone interact. energy: -0.688 local terms energy: -179.943664 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 0.756 (S_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: 484 Temperature: 0.950000 Total energy: -616.923872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.923872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.253898 (E_RNA) where: Base-Base interactions energy: -449.236 where: short stacking energy: -172.866 Base-Backbone interact. energy: -0.143 local terms energy: -167.874602 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.330 (S_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: 484 Temperature: 1.000000 Total energy: -617.428989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.428989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.059296 (E_RNA) where: Base-Base interactions energy: -450.522 where: short stacking energy: -174.157 Base-Backbone interact. energy: -0.397 local terms energy: -167.139812 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.630 (S_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: 484 Temperature: 1.050000 Total energy: -587.867787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.867787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.785668 (E_RNA) where: Base-Base interactions energy: -417.910 where: short stacking energy: -169.766 Base-Backbone interact. energy: -2.093 local terms energy: -169.782593 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 1.918 (S_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: 484 Temperature: 1.100000 Total energy: -572.008515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.008515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.629288 (E_RNA) where: Base-Base interactions energy: -404.825 where: short stacking energy: -160.887 Base-Backbone interact. energy: -1.009 local terms energy: -166.795581 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 0.621 (S_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: 484 Temperature: 1.150000 Total energy: -560.936743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.936743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.240066 (E_RNA) where: Base-Base interactions energy: -402.133 where: short stacking energy: -153.584 Base-Backbone interact. energy: -1.480 local terms energy: -158.626389 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 1.303 (S_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: 484 Temperature: 1.200000 Total energy: -524.248370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.248370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.619101 (E_RNA) where: Base-Base interactions energy: -366.865 where: short stacking energy: -153.540 Base-Backbone interact. energy: -0.737 local terms energy: -159.016982 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 2.371 (S_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: 484 Temperature: 1.250000 Total energy: -561.217600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.217600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.944308 (E_RNA) where: Base-Base interactions energy: -400.292 where: short stacking energy: -154.024 Base-Backbone interact. energy: -1.102 local terms energy: -160.549917 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 0.727 (S_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: 484 Temperature: 1.300000 Total energy: -510.611482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.611482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.067529 (E_RNA) where: Base-Base interactions energy: -383.440 where: short stacking energy: -145.858 Base-Backbone interact. energy: 1.527 local terms energy: -131.154935 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -31.507 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -482.585659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.585659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.055001 (E_RNA) where: Base-Base interactions energy: -355.159 where: short stacking energy: -141.754 Base-Backbone interact. energy: 0.527 local terms energy: -136.422375 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -619.163291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.163291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.876120 (E_RNA) where: Base-Base interactions energy: -442.635 where: short stacking energy: -169.417 Base-Backbone interact. energy: 0.540 local terms energy: -177.781113 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 0.713 (S_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: 485 Temperature: 0.950000 Total energy: -615.310152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.310152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.037077 (E_RNA) where: Base-Base interactions energy: -444.832 where: short stacking energy: -171.417 Base-Backbone interact. energy: -1.369 local terms energy: -169.835858 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 0.727 (S_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: 485 Temperature: 1.000000 Total energy: -620.016110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.016110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.473387 (E_RNA) where: Base-Base interactions energy: -441.848 where: short stacking energy: -171.393 Base-Backbone interact. energy: 2.095 local terms energy: -180.720430 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 0.457 (S_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: 485 Temperature: 1.050000 Total energy: -583.477200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.477200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.117461 (E_RNA) where: Base-Base interactions energy: -419.820 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.506 local terms energy: -164.791510 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 1.640 (S_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: 485 Temperature: 1.100000 Total energy: -577.423516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.423516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.614705 (E_RNA) where: Base-Base interactions energy: -417.383 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.050 local terms energy: -161.182283 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 1.191 (S_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: 485 Temperature: 1.150000 Total energy: -538.190086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.190086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.666587 (E_RNA) where: Base-Base interactions energy: -373.608 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.540 local terms energy: -166.518677 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 2.477 (S_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: 485 Temperature: 1.200000 Total energy: -548.579227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.579227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.005880 (E_RNA) where: Base-Base interactions energy: -391.463 where: short stacking energy: -140.331 Base-Backbone interact. energy: -1.047 local terms energy: -162.496019 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 6.427 (S_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: 485 Temperature: 1.250000 Total energy: -535.821158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.821158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.286895 (E_RNA) where: Base-Base interactions energy: -389.112 where: short stacking energy: -144.990 Base-Backbone interact. energy: -0.756 local terms energy: -152.418661 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 6.466 (S_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: 485 Temperature: 1.300000 Total energy: -517.721922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.721922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.837185 (E_RNA) where: Base-Base interactions energy: -372.409 where: short stacking energy: -145.946 Base-Backbone interact. energy: -3.056 local terms energy: -146.372442 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -469.828798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.828798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.405826 (E_RNA) where: Base-Base interactions energy: -331.552 where: short stacking energy: -125.892 Base-Backbone interact. energy: 2.820 local terms energy: -146.674299 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -26.522 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -626.650015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.650015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.657374 (E_RNA) where: Base-Base interactions energy: -453.625 where: short stacking energy: -177.352 Base-Backbone interact. energy: -1.772 local terms energy: -172.260214 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 1.007 (S_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: 486 Temperature: 0.950000 Total energy: -613.440656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.440656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.788642 (E_RNA) where: Base-Base interactions energy: -435.139 where: short stacking energy: -158.674 Base-Backbone interact. energy: -0.430 local terms energy: -178.220200 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.348 (S_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: 486 Temperature: 1.000000 Total energy: -620.345153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.345153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.626335 (E_RNA) where: Base-Base interactions energy: -440.702 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.635 local terms energy: -179.289062 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 0.281 (S_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: 486 Temperature: 1.050000 Total energy: -583.729583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.729583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.366161 (E_RNA) where: Base-Base interactions energy: -429.999 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.761 local terms energy: -153.606816 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.637 (S_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: 486 Temperature: 1.100000 Total energy: -587.346449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.346449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.298022 (E_RNA) where: Base-Base interactions energy: -407.153 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.840 local terms energy: -180.304388 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -42.775 Dist. restrs. and SS energy: 0.952 (S_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: 486 Temperature: 1.150000 Total energy: -550.334192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.334192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.042478 (E_RNA) where: Base-Base interactions energy: -396.329 where: short stacking energy: -147.202 Base-Backbone interact. energy: -1.225 local terms energy: -154.489046 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -551.306083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.306083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.070685 (E_RNA) where: Base-Base interactions energy: -404.722 where: short stacking energy: -141.608 Base-Backbone interact. energy: -0.159 local terms energy: -155.190347 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 8.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -534.838532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.838532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.610468 (E_RNA) where: Base-Base interactions energy: -389.876 where: short stacking energy: -147.481 Base-Backbone interact. energy: -1.122 local terms energy: -148.611746 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: 4.772 (S_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: 486 Temperature: 1.300000 Total energy: -516.074847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.074847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.757655 (E_RNA) where: Base-Base interactions energy: -374.127 where: short stacking energy: -137.668 Base-Backbone interact. energy: -0.688 local terms energy: -143.943486 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -466.327258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.327258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.504701 (E_RNA) where: Base-Base interactions energy: -322.558 where: short stacking energy: -120.022 Base-Backbone interact. energy: -1.190 local terms energy: -151.756760 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -31.627 Dist. restrs. and SS energy: 9.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -627.681599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.681599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.135275 (E_RNA) where: Base-Base interactions energy: -446.904 where: short stacking energy: -167.439 Base-Backbone interact. energy: -1.316 local terms energy: -179.915536 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 0.454 (S_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: 487 Temperature: 0.950000 Total energy: -636.447134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.447134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.872247 (E_RNA) where: Base-Base interactions energy: -467.107 where: short stacking energy: -166.581 Base-Backbone interact. energy: 3.212 local terms energy: -172.977109 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.425 (S_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: 487 Temperature: 1.000000 Total energy: -620.957752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.957752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.230344 (E_RNA) where: Base-Base interactions energy: -441.577 where: short stacking energy: -166.278 Base-Backbone interact. energy: -1.084 local terms energy: -182.569618 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 4.273 (S_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: 487 Temperature: 1.050000 Total energy: -626.860836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.860836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.411685 (E_RNA) where: Base-Base interactions energy: -445.209 where: short stacking energy: -171.914 Base-Backbone interact. energy: 0.495 local terms energy: -182.697468 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 0.551 (S_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: 487 Temperature: 1.100000 Total energy: -567.827737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.827737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.222968 (E_RNA) where: Base-Base interactions energy: -411.065 where: short stacking energy: -151.835 Base-Backbone interact. energy: -1.079 local terms energy: -156.078841 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 0.395 (S_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: 487 Temperature: 1.150000 Total energy: -551.653983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.653983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.974993 (E_RNA) where: Base-Base interactions energy: -392.645 where: short stacking energy: -154.992 Base-Backbone interact. energy: 0.047 local terms energy: -162.377035 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -548.649253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.649253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.476741 (E_RNA) where: Base-Base interactions energy: -392.869 where: short stacking energy: -148.658 Base-Backbone interact. energy: 5.644 local terms energy: -163.252363 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 1.827 (S_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: 487 Temperature: 1.250000 Total energy: -550.009689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.009689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.978930 (E_RNA) where: Base-Base interactions energy: -390.464 where: short stacking energy: -145.943 Base-Backbone interact. energy: -1.452 local terms energy: -159.063200 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -497.282621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.282621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.626639 (E_RNA) where: Base-Base interactions energy: -368.112 where: short stacking energy: -146.770 Base-Backbone interact. energy: -1.517 local terms energy: -129.997737 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -464.489985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.489985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.338346 (E_RNA) where: Base-Base interactions energy: -336.566 where: short stacking energy: -123.615 Base-Backbone interact. energy: -0.889 local terms energy: -130.883172 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 3.848 (S_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: 488 Temperature: 0.900000 Total energy: -646.749004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.749004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.536015 (E_RNA) where: Base-Base interactions energy: -474.784 where: short stacking energy: -167.724 Base-Backbone interact. energy: 0.634 local terms energy: -173.386277 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -618.885827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.885827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.492310 (E_RNA) where: Base-Base interactions energy: -441.542 where: short stacking energy: -174.625 Base-Backbone interact. energy: 3.985 local terms energy: -181.935505 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 0.606 (S_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: 488 Temperature: 1.000000 Total energy: -623.933717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.933717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.170684 (E_RNA) where: Base-Base interactions energy: -440.211 where: short stacking energy: -171.729 Base-Backbone interact. energy: -0.964 local terms energy: -183.996288 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 1.237 (S_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: 488 Temperature: 1.050000 Total energy: -601.163943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.163943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.525626 (E_RNA) where: Base-Base interactions energy: -419.199 where: short stacking energy: -155.276 Base-Backbone interact. energy: -2.046 local terms energy: -180.280503 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: 0.362 (S_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: 488 Temperature: 1.100000 Total energy: -589.149205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.149205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.942478 (E_RNA) where: Base-Base interactions energy: -422.327 where: short stacking energy: -160.825 Base-Backbone interact. energy: -1.056 local terms energy: -166.558648 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.793 (S_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: 488 Temperature: 1.150000 Total energy: -579.260731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.260731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.247219 (E_RNA) where: Base-Base interactions energy: -409.010 where: short stacking energy: -160.456 Base-Backbone interact. energy: -0.356 local terms energy: -170.881977 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.986 (S_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: 488 Temperature: 1.200000 Total energy: -547.629019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.629019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.581787 (E_RNA) where: Base-Base interactions energy: -383.646 where: short stacking energy: -153.646 Base-Backbone interact. energy: 2.312 local terms energy: -167.247215 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: 0.953 (S_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: 488 Temperature: 1.250000 Total energy: -520.040252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.040252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.786588 (E_RNA) where: Base-Base interactions energy: -376.324 where: short stacking energy: -143.827 Base-Backbone interact. energy: -0.770 local terms energy: -145.693245 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 2.746 (S_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: 488 Temperature: 1.300000 Total energy: -492.309354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.309354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.855594 (E_RNA) where: Base-Base interactions energy: -348.781 where: short stacking energy: -127.469 Base-Backbone interact. energy: -0.426 local terms energy: -144.648175 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 1.546 (S_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: 488 Temperature: 1.350000 Total energy: -490.770100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.770100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.388868 (E_RNA) where: Base-Base interactions energy: -356.303 where: short stacking energy: -132.425 Base-Backbone interact. energy: 0.591 local terms energy: -136.677044 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -28.770 Dist. restrs. and SS energy: 1.619 (S_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: 489 Temperature: 0.900000 Total energy: -654.173363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.173363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.649009 (E_RNA) where: Base-Base interactions energy: -470.425 where: short stacking energy: -178.000 Base-Backbone interact. energy: -0.208 local terms energy: -184.016186 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 0.476 (S_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: 489 Temperature: 0.950000 Total energy: -622.664248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.664248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.007229 (E_RNA) where: Base-Base interactions energy: -445.857 where: short stacking energy: -166.917 Base-Backbone interact. energy: 2.999 local terms energy: -180.149670 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -603.345939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.345939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.068613 (E_RNA) where: Base-Base interactions energy: -435.954 where: short stacking energy: -172.501 Base-Backbone interact. energy: 0.260 local terms energy: -170.373987 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 2.723 (S_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: 489 Temperature: 1.050000 Total energy: -583.659302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.659302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.686478 (E_RNA) where: Base-Base interactions energy: -411.044 where: short stacking energy: -168.420 Base-Backbone interact. energy: 0.868 local terms energy: -174.510236 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 1.027 (S_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: 489 Temperature: 1.100000 Total energy: -587.812736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.812736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.578210 (E_RNA) where: Base-Base interactions energy: -414.680 where: short stacking energy: -169.472 Base-Backbone interact. energy: 0.220 local terms energy: -174.118781 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 0.765 (S_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: 489 Temperature: 1.150000 Total energy: -573.555016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.555016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.794211 (E_RNA) where: Base-Base interactions energy: -412.271 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.868 local terms energy: -161.655893 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 1.239 (S_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: 489 Temperature: 1.200000 Total energy: -531.456261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.456261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.949829 (E_RNA) where: Base-Base interactions energy: -387.751 where: short stacking energy: -149.349 Base-Backbone interact. energy: 2.472 local terms energy: -147.671452 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 1.494 (S_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: 489 Temperature: 1.250000 Total energy: -509.937695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.937695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.219583 (E_RNA) where: Base-Base interactions energy: -359.839 where: short stacking energy: -148.894 Base-Backbone interact. energy: -0.284 local terms energy: -155.097345 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 5.282 (S_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: 489 Temperature: 1.300000 Total energy: -509.327108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.327108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.945821 (E_RNA) where: Base-Base interactions energy: -372.972 where: short stacking energy: -134.325 Base-Backbone interact. energy: 2.666 local terms energy: -139.639793 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 0.619 (S_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: 489 Temperature: 1.350000 Total energy: -496.392802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.392802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.760811 (E_RNA) where: Base-Base interactions energy: -354.909 where: short stacking energy: -130.279 Base-Backbone interact. energy: 0.436 local terms energy: -145.287785 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -28.871 Dist. restrs. and SS energy: 3.368 (S_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: 490 Temperature: 0.900000 Total energy: -648.332838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.332838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.259050 (E_RNA) where: Base-Base interactions energy: -468.334 where: short stacking energy: -178.745 Base-Backbone interact. energy: 1.544 local terms energy: -182.469509 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.926 (S_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: 490 Temperature: 0.950000 Total energy: -619.913350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.913350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.304753 (E_RNA) where: Base-Base interactions energy: -452.933 where: short stacking energy: -170.681 Base-Backbone interact. energy: -1.652 local terms energy: -166.719943 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -601.335986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.335986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.478092 (E_RNA) where: Base-Base interactions energy: -442.238 where: short stacking energy: -170.121 Base-Backbone interact. energy: 7.688 local terms energy: -167.928481 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 1.142 (S_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: 490 Temperature: 1.050000 Total energy: -597.287860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.287860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.357580 (E_RNA) where: Base-Base interactions energy: -439.476 where: short stacking energy: -165.382 Base-Backbone interact. energy: 0.435 local terms energy: -163.317010 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 5.070 (S_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: 490 Temperature: 1.100000 Total energy: -585.522657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.522657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.099231 (E_RNA) where: Base-Base interactions energy: -412.604 where: short stacking energy: -156.672 Base-Backbone interact. energy: -1.224 local terms energy: -176.271512 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 4.577 (S_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: 490 Temperature: 1.150000 Total energy: -554.184368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.184368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.294742 (E_RNA) where: Base-Base interactions energy: -406.173 where: short stacking energy: -162.424 Base-Backbone interact. energy: -0.597 local terms energy: -148.525305 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 1.110 (S_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: 490 Temperature: 1.200000 Total energy: -543.208365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.208365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.078661 (E_RNA) where: Base-Base interactions energy: -384.168 where: short stacking energy: -152.553 Base-Backbone interact. energy: -1.431 local terms energy: -162.479059 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 4.870 (S_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: 490 Temperature: 1.250000 Total energy: -525.300623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.300623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.807063 (E_RNA) where: Base-Base interactions energy: -380.363 where: short stacking energy: -144.716 Base-Backbone interact. energy: 0.551 local terms energy: -145.995638 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -512.597087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.597087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.959964 (E_RNA) where: Base-Base interactions energy: -357.657 where: short stacking energy: -136.510 Base-Backbone interact. energy: -1.058 local terms energy: -157.245086 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 3.363 (S_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: 490 Temperature: 1.350000 Total energy: -491.234857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.234857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.915840 (E_RNA) where: Base-Base interactions energy: -362.991 where: short stacking energy: -140.284 Base-Backbone interact. energy: -1.208 local terms energy: -133.716979 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 6.681 (S_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: 491 Temperature: 0.900000 Total energy: -647.228200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.228200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.623729 (E_RNA) where: Base-Base interactions energy: -456.104 where: short stacking energy: -168.428 Base-Backbone interact. energy: -0.813 local terms energy: -191.706661 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 1.396 (S_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: 491 Temperature: 0.950000 Total energy: -627.382628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.382628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.631165 (E_RNA) where: Base-Base interactions energy: -439.231 where: short stacking energy: -175.029 Base-Backbone interact. energy: -1.878 local terms energy: -189.521589 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -599.600475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.600475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.452542 (E_RNA) where: Base-Base interactions energy: -442.307 where: short stacking energy: -176.895 Base-Backbone interact. energy: 0.946 local terms energy: -159.092282 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -583.863933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.863933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.481505 (E_RNA) where: Base-Base interactions energy: -410.022 where: short stacking energy: -158.263 Base-Backbone interact. energy: -1.025 local terms energy: -173.434284 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.618 (S_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: 491 Temperature: 1.100000 Total energy: -605.688860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.688860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.569070 (E_RNA) where: Base-Base interactions energy: -450.657 where: short stacking energy: -176.266 Base-Backbone interact. energy: 1.675 local terms energy: -160.587118 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 3.880 (S_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: 491 Temperature: 1.150000 Total energy: -564.173101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.173101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.748640 (E_RNA) where: Base-Base interactions energy: -399.555 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.016 local terms energy: -166.177060 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 1.576 (S_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: 491 Temperature: 1.200000 Total energy: -560.027914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.027914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.527498 (E_RNA) where: Base-Base interactions energy: -405.863 where: short stacking energy: -149.753 Base-Backbone interact. energy: -0.699 local terms energy: -155.965833 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 2.500 (S_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: 491 Temperature: 1.250000 Total energy: -505.869450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.869450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.570832 (E_RNA) where: Base-Base interactions energy: -370.105 where: short stacking energy: -140.417 Base-Backbone interact. energy: 0.247 local terms energy: -138.712814 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -498.134641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.134641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.162920 (E_RNA) where: Base-Base interactions energy: -345.496 where: short stacking energy: -131.397 Base-Backbone interact. energy: -0.750 local terms energy: -153.917237 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 2.028 (S_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: 491 Temperature: 1.350000 Total energy: -497.920325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.920325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.414603 (E_RNA) where: Base-Base interactions energy: -364.706 where: short stacking energy: -144.743 Base-Backbone interact. energy: -0.937 local terms energy: -133.771446 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 1.494 (S_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: 492 Temperature: 0.900000 Total energy: -644.033850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.033850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.547311 (E_RNA) where: Base-Base interactions energy: -471.057 where: short stacking energy: -175.743 Base-Backbone interact. energy: -1.258 local terms energy: -172.232400 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 0.513 (S_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: 492 Temperature: 0.950000 Total energy: -615.127365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.127365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.903199 (E_RNA) where: Base-Base interactions energy: -430.171 where: short stacking energy: -175.970 Base-Backbone interact. energy: -1.463 local terms energy: -184.269424 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -584.300896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.300896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.597269 (E_RNA) where: Base-Base interactions energy: -414.585 where: short stacking energy: -152.314 Base-Backbone interact. energy: -0.198 local terms energy: -171.815135 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 2.296 (S_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: 492 Temperature: 1.050000 Total energy: -587.583001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.583001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.680687 (E_RNA) where: Base-Base interactions energy: -420.342 where: short stacking energy: -158.407 Base-Backbone interact. energy: -2.881 local terms energy: -165.457291 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 1.098 (S_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: 492 Temperature: 1.100000 Total energy: -602.117334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.117334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.674591 (E_RNA) where: Base-Base interactions energy: -438.434 where: short stacking energy: -161.618 Base-Backbone interact. energy: -0.782 local terms energy: -164.458146 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 1.557 (S_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: 492 Temperature: 1.150000 Total energy: -535.542225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.542225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.055048 (E_RNA) where: Base-Base interactions energy: -380.094 where: short stacking energy: -141.336 Base-Backbone interact. energy: -0.677 local terms energy: -156.283941 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 1.513 (S_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: 492 Temperature: 1.200000 Total energy: -550.427090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.427090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.748821 (E_RNA) where: Base-Base interactions energy: -406.039 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.036 local terms energy: -144.673047 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.322 (S_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: 492 Temperature: 1.250000 Total energy: -514.092303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.092303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.444056 (E_RNA) where: Base-Base interactions energy: -355.858 where: short stacking energy: -145.746 Base-Backbone interact. energy: -0.736 local terms energy: -160.849801 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 3.352 (S_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: 492 Temperature: 1.300000 Total energy: -512.417160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.417160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.549973 (E_RNA) where: Base-Base interactions energy: -363.706 where: short stacking energy: -142.284 Base-Backbone interact. energy: 1.995 local terms energy: -152.839009 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 2.133 (S_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: 492 Temperature: 1.350000 Total energy: -499.127869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.127869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.996339 (E_RNA) where: Base-Base interactions energy: -352.045 where: short stacking energy: -134.473 Base-Backbone interact. energy: -1.468 local terms energy: -149.483153 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 3.868 (S_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: 493 Temperature: 0.900000 Total energy: -648.662197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.662197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.319366 (E_RNA) where: Base-Base interactions energy: -449.600 where: short stacking energy: -175.406 Base-Backbone interact. energy: -1.007 local terms energy: -198.712017 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.657 (S_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: 493 Temperature: 0.950000 Total energy: -631.285826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.285826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.741254 (E_RNA) where: Base-Base interactions energy: -443.925 where: short stacking energy: -163.128 Base-Backbone interact. energy: -2.404 local terms energy: -185.411402 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -594.121339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.121339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.968761 (E_RNA) where: Base-Base interactions energy: -419.647 where: short stacking energy: -171.523 Base-Backbone interact. energy: -0.930 local terms energy: -175.392148 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 1.847 (S_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: 493 Temperature: 1.050000 Total energy: -613.410930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.410930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.580999 (E_RNA) where: Base-Base interactions energy: -444.324 where: short stacking energy: -173.224 Base-Backbone interact. energy: 1.903 local terms energy: -172.160258 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: 1.170 (S_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: 493 Temperature: 1.100000 Total energy: -560.033811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.033811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.514526 (E_RNA) where: Base-Base interactions energy: -396.429 where: short stacking energy: -150.535 Base-Backbone interact. energy: -0.546 local terms energy: -164.538823 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 1.481 (S_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: 493 Temperature: 1.150000 Total energy: -585.899316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.899316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.493117 (E_RNA) where: Base-Base interactions energy: -423.979 where: short stacking energy: -174.871 Base-Backbone interact. energy: -1.748 local terms energy: -160.766123 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 0.594 (S_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: 493 Temperature: 1.200000 Total energy: -541.461973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.461973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.540126 (E_RNA) where: Base-Base interactions energy: -379.680 where: short stacking energy: -143.447 Base-Backbone interact. energy: -1.075 local terms energy: -161.785126 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 1.078 (S_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: 493 Temperature: 1.250000 Total energy: -488.718819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.718819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.274801 (E_RNA) where: Base-Base interactions energy: -356.527 where: short stacking energy: -137.559 Base-Backbone interact. energy: 2.319 local terms energy: -140.065935 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -30.873 Dist. restrs. and SS energy: 5.556 (S_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: 493 Temperature: 1.300000 Total energy: -495.508129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.508129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.990175 (E_RNA) where: Base-Base interactions energy: -363.266 where: short stacking energy: -136.153 Base-Backbone interact. energy: -0.724 local terms energy: -134.000754 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 2.482 (S_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: 493 Temperature: 1.350000 Total energy: -495.993694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.993694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.639213 (E_RNA) where: Base-Base interactions energy: -359.406 where: short stacking energy: -135.935 Base-Backbone interact. energy: -0.697 local terms energy: -141.535452 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -31.879 Dist. restrs. and SS energy: 5.646 (S_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: 494 Temperature: 0.900000 Total energy: -644.289338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.289338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.008037 (E_RNA) where: Base-Base interactions energy: -470.280 where: short stacking energy: -173.929 Base-Backbone interact. energy: -1.032 local terms energy: -173.696798 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.719 (S_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: 494 Temperature: 0.950000 Total energy: -632.536865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.536865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.151526 (E_RNA) where: Base-Base interactions energy: -462.367 where: short stacking energy: -166.785 Base-Backbone interact. energy: 0.415 local terms energy: -171.200168 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -603.663768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.663768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.530057 (E_RNA) where: Base-Base interactions energy: -436.652 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.376 local terms energy: -170.501868 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -586.557660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.557660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.479647 (E_RNA) where: Base-Base interactions energy: -420.274 where: short stacking energy: -169.287 Base-Backbone interact. energy: 2.402 local terms energy: -176.608053 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: 7.922 (S_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: 494 Temperature: 1.100000 Total energy: -576.301905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.301905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.995021 (E_RNA) where: Base-Base interactions energy: -404.925 where: short stacking energy: -167.351 Base-Backbone interact. energy: 1.114 local terms energy: -173.183860 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.693 (S_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: 494 Temperature: 1.150000 Total energy: -550.601798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.601798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.852471 (E_RNA) where: Base-Base interactions energy: -392.324 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.380 local terms energy: -159.148070 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -538.831063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.831063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.353802 (E_RNA) where: Base-Base interactions energy: -392.823 where: short stacking energy: -150.266 Base-Backbone interact. energy: 1.164 local terms energy: -147.694694 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 0.523 (S_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: 494 Temperature: 1.250000 Total energy: -527.919162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.919162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.170648 (E_RNA) where: Base-Base interactions energy: -389.725 where: short stacking energy: -155.790 Base-Backbone interact. energy: -0.802 local terms energy: -139.643006 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -497.649530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.649530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.754140 (E_RNA) where: Base-Base interactions energy: -376.548 where: short stacking energy: -140.623 Base-Backbone interact. energy: -0.212 local terms energy: -127.993735 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -30.188 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -453.930266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.930266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.508860 (E_RNA) where: Base-Base interactions energy: -336.682 where: short stacking energy: -126.813 Base-Backbone interact. energy: 2.113 local terms energy: -130.939786 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 11.579 (S_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: 495 Temperature: 0.900000 Total energy: -656.757482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.757482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.203004 (E_RNA) where: Base-Base interactions energy: -470.654 where: short stacking energy: -179.145 Base-Backbone interact. energy: -0.675 local terms energy: -185.874083 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 0.446 (S_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: 495 Temperature: 0.950000 Total energy: -636.337064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.337064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.971155 (E_RNA) where: Base-Base interactions energy: -453.418 where: short stacking energy: -171.509 Base-Backbone interact. energy: -3.216 local terms energy: -180.337304 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -609.622207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.622207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.280624 (E_RNA) where: Base-Base interactions energy: -444.852 where: short stacking energy: -165.540 Base-Backbone interact. energy: 0.854 local terms energy: -169.281817 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -609.384180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.384180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.605878 (E_RNA) where: Base-Base interactions energy: -434.909 where: short stacking energy: -165.018 Base-Backbone interact. energy: 0.855 local terms energy: -176.551974 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 1.222 (S_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: 495 Temperature: 1.100000 Total energy: -593.288712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.288712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.108660 (E_RNA) where: Base-Base interactions energy: -425.447 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.687 local terms energy: -167.974072 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 0.820 (S_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: 495 Temperature: 1.150000 Total energy: -570.361944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.361944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.582949 (E_RNA) where: Base-Base interactions energy: -413.741 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.500 local terms energy: -157.342171 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -531.171650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.171650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.861820 (E_RNA) where: Base-Base interactions energy: -380.188 where: short stacking energy: -145.616 Base-Backbone interact. energy: 7.184 local terms energy: -159.857931 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -30.784 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -521.900067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.900067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.577501 (E_RNA) where: Base-Base interactions energy: -368.166 where: short stacking energy: -151.453 Base-Backbone interact. energy: -0.670 local terms energy: -154.741533 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -499.568474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.568474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.704258 (E_RNA) where: Base-Base interactions energy: -356.130 where: short stacking energy: -136.625 Base-Backbone interact. energy: 0.541 local terms energy: -145.115307 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -461.090261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.090261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.343457 (E_RNA) where: Base-Base interactions energy: -332.187 where: short stacking energy: -120.821 Base-Backbone interact. energy: -0.259 local terms energy: -133.897752 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 5.253 (S_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: 496 Temperature: 0.900000 Total energy: -648.708740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.708740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.394005 (E_RNA) where: Base-Base interactions energy: -462.862 where: short stacking energy: -173.424 Base-Backbone interact. energy: -1.058 local terms energy: -185.473772 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.685 (S_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: 496 Temperature: 0.950000 Total energy: -654.077555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.077555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.782846 (E_RNA) where: Base-Base interactions energy: -463.028 where: short stacking energy: -177.185 Base-Backbone interact. energy: -1.457 local terms energy: -190.297651 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -623.989804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.989804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.952093 (E_RNA) where: Base-Base interactions energy: -464.363 where: short stacking energy: -171.026 Base-Backbone interact. energy: 4.868 local terms energy: -165.457321 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 0.962 (S_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: 496 Temperature: 1.050000 Total energy: -600.611676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.611676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.161687 (E_RNA) where: Base-Base interactions energy: -434.537 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.815 local terms energy: -169.809776 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 4.550 (S_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: 496 Temperature: 1.100000 Total energy: -618.512208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.512208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.802447 (E_RNA) where: Base-Base interactions energy: -447.536 where: short stacking energy: -177.635 Base-Backbone interact. energy: -1.337 local terms energy: -170.929856 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -570.470869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.470869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.244436 (E_RNA) where: Base-Base interactions energy: -397.325 where: short stacking energy: -149.403 Base-Backbone interact. energy: -1.182 local terms energy: -172.737595 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -533.315707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.315707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.513315 (E_RNA) where: Base-Base interactions energy: -382.453 where: short stacking energy: -145.744 Base-Backbone interact. energy: -1.645 local terms energy: -153.415418 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -516.083155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.083155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.858281 (E_RNA) where: Base-Base interactions energy: -378.652 where: short stacking energy: -139.377 Base-Backbone interact. energy: -0.302 local terms energy: -142.903916 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 5.775 (S_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: 496 Temperature: 1.300000 Total energy: -475.572239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.572239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.833365 (E_RNA) where: Base-Base interactions energy: -351.428 where: short stacking energy: -140.822 Base-Backbone interact. energy: 0.460 local terms energy: -129.866143 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -471.481001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.481001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.440136 (E_RNA) where: Base-Base interactions energy: -344.752 where: short stacking energy: -138.159 Base-Backbone interact. energy: -1.182 local terms energy: -129.506461 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: 3.959 (S_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: 497 Temperature: 0.900000 Total energy: -651.694137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.694137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.198425 (E_RNA) where: Base-Base interactions energy: -465.374 where: short stacking energy: -183.584 Base-Backbone interact. energy: -0.567 local terms energy: -186.257429 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -601.001118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.001118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.710286 (E_RNA) where: Base-Base interactions energy: -428.292 where: short stacking energy: -174.827 Base-Backbone interact. energy: -0.832 local terms energy: -172.586989 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 0.709 (S_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: 497 Temperature: 1.000000 Total energy: -610.647545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.647545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.065393 (E_RNA) where: Base-Base interactions energy: -436.933 where: short stacking energy: -170.411 Base-Backbone interact. energy: 0.353 local terms energy: -174.484960 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 0.418 (S_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: 497 Temperature: 1.050000 Total energy: -602.481519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.481519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.147716 (E_RNA) where: Base-Base interactions energy: -433.708 where: short stacking energy: -163.218 Base-Backbone interact. energy: -1.424 local terms energy: -168.014900 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 0.666 (S_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: 497 Temperature: 1.100000 Total energy: -594.572657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.572657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.027752 (E_RNA) where: Base-Base interactions energy: -436.845 where: short stacking energy: -167.757 Base-Backbone interact. energy: -1.719 local terms energy: -160.464443 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -555.171593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.171593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.011106 (E_RNA) where: Base-Base interactions energy: -393.995 where: short stacking energy: -159.956 Base-Backbone interact. energy: 0.864 local terms energy: -167.880829 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 5.840 (S_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: 497 Temperature: 1.200000 Total energy: -558.551106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.551106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.012902 (E_RNA) where: Base-Base interactions energy: -396.672 where: short stacking energy: -144.805 Base-Backbone interact. energy: 3.842 local terms energy: -166.182808 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.462 (S_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: 497 Temperature: 1.250000 Total energy: -503.729070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.729070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.060766 (E_RNA) where: Base-Base interactions energy: -348.600 where: short stacking energy: -131.993 Base-Backbone interact. energy: 0.678 local terms energy: -158.138025 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -505.838026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.838026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.959678 (E_RNA) where: Base-Base interactions energy: -355.207 where: short stacking energy: -139.831 Base-Backbone interact. energy: -0.945 local terms energy: -150.807413 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -472.941093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.941093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.189424 (E_RNA) where: Base-Base interactions energy: -364.570 where: short stacking energy: -143.398 Base-Backbone interact. energy: 0.744 local terms energy: -116.363109 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 7.248 (S_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: 498 Temperature: 0.900000 Total energy: -653.545416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.545416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.880602 (E_RNA) where: Base-Base interactions energy: -463.802 where: short stacking energy: -171.078 Base-Backbone interact. energy: 2.959 local terms energy: -193.037766 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -604.204371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.204371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.729929 (E_RNA) where: Base-Base interactions energy: -415.295 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.352 local terms energy: -190.082678 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -628.506352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.506352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.795056 (E_RNA) where: Base-Base interactions energy: -455.051 where: short stacking energy: -177.045 Base-Backbone interact. energy: -1.622 local terms energy: -172.122482 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.289 (S_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: 498 Temperature: 1.050000 Total energy: -603.922676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.922676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.728399 (E_RNA) where: Base-Base interactions energy: -432.532 where: short stacking energy: -171.549 Base-Backbone interact. energy: -0.710 local terms energy: -171.486706 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -563.384367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.384367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.876129 (E_RNA) where: Base-Base interactions energy: -394.449 where: short stacking energy: -160.427 Base-Backbone interact. energy: 0.170 local terms energy: -170.597072 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -546.758614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.758614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.591540 (E_RNA) where: Base-Base interactions energy: -405.406 where: short stacking energy: -153.803 Base-Backbone interact. energy: 0.665 local terms energy: -145.850691 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 3.833 (S_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: 498 Temperature: 1.200000 Total energy: -557.282643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.282643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.260128 (E_RNA) where: Base-Base interactions energy: -386.121 where: short stacking energy: -142.921 Base-Backbone interact. energy: -0.494 local terms energy: -171.645867 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 0.977 (S_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: 498 Temperature: 1.250000 Total energy: -511.268951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.268951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.494298 (E_RNA) where: Base-Base interactions energy: -367.001 where: short stacking energy: -142.597 Base-Backbone interact. energy: 1.091 local terms energy: -146.583429 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -496.024674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.024674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.469432 (E_RNA) where: Base-Base interactions energy: -346.704 where: short stacking energy: -140.233 Base-Backbone interact. energy: -0.048 local terms energy: -150.717926 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 1.445 (S_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: 498 Temperature: 1.350000 Total energy: -484.892423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.892423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.287789 (E_RNA) where: Base-Base interactions energy: -336.903 where: short stacking energy: -124.174 Base-Backbone interact. energy: -2.447 local terms energy: -147.937136 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 2.395 (S_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: 499 Temperature: 0.900000 Total energy: -653.994724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.994724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.888867 (E_RNA) where: Base-Base interactions energy: -458.390 where: short stacking energy: -171.144 Base-Backbone interact. energy: -1.840 local terms energy: -194.659086 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.894 (S_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: 499 Temperature: 0.950000 Total energy: -652.674560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.674560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.998190 (E_RNA) where: Base-Base interactions energy: -463.544 where: short stacking energy: -182.698 Base-Backbone interact. energy: 0.201 local terms energy: -189.655135 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -597.787742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.787742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.646544 (E_RNA) where: Base-Base interactions energy: -419.557 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.719 local terms energy: -178.370606 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -608.323343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.323343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.230221 (E_RNA) where: Base-Base interactions energy: -418.183 where: short stacking energy: -176.944 Base-Backbone interact. energy: -0.531 local terms energy: -191.516010 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -558.791218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.791218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.342129 (E_RNA) where: Base-Base interactions energy: -404.058 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.123 local terms energy: -156.161755 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -559.467818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.467818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.160407 (E_RNA) where: Base-Base interactions energy: -387.511 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.339 local terms energy: -172.310400 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -537.595968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.595968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.441940 (E_RNA) where: Base-Base interactions energy: -392.488 where: short stacking energy: -149.440 Base-Backbone interact. energy: -0.875 local terms energy: -157.079733 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 12.846 (S_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: 499 Temperature: 1.250000 Total energy: -513.279390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.279390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.848631 (E_RNA) where: Base-Base interactions energy: -371.917 where: short stacking energy: -146.888 Base-Backbone interact. energy: -0.249 local terms energy: -143.682917 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 2.569 (S_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: 499 Temperature: 1.300000 Total energy: -483.975610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.975610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.005353 (E_RNA) where: Base-Base interactions energy: -345.082 where: short stacking energy: -140.023 Base-Backbone interact. energy: 2.989 local terms energy: -148.912238 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 7.030 (S_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: 499 Temperature: 1.350000 Total energy: -473.356423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.356423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.580348 (E_RNA) where: Base-Base interactions energy: -335.572 where: short stacking energy: -121.158 Base-Backbone interact. energy: 1.325 local terms energy: -141.333281 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 2.224 (S_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: 500 Temperature: 0.900000 Total energy: -654.425998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.425998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.741215 (E_RNA) where: Base-Base interactions energy: -464.992 where: short stacking energy: -181.061 Base-Backbone interact. energy: -1.762 local terms energy: -187.986437 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 0.315 (S_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: 500 Temperature: 0.950000 Total energy: -628.988305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.988305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.129194 (E_RNA) where: Base-Base interactions energy: -450.138 where: short stacking energy: -167.864 Base-Backbone interact. energy: 2.402 local terms energy: -182.392808 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 1.141 (S_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: 500 Temperature: 1.000000 Total energy: -625.152298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.152298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.022660 (E_RNA) where: Base-Base interactions energy: -442.454 where: short stacking energy: -175.584 Base-Backbone interact. energy: -1.066 local terms energy: -182.503126 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -586.781126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.781126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.964845 (E_RNA) where: Base-Base interactions energy: -417.248 where: short stacking energy: -169.729 Base-Backbone interact. energy: -1.716 local terms energy: -172.001427 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -579.451328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.451328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.432462 (E_RNA) where: Base-Base interactions energy: -418.038 where: short stacking energy: -171.699 Base-Backbone interact. energy: -1.462 local terms energy: -160.932486 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -546.811288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.811288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.261360 (E_RNA) where: Base-Base interactions energy: -395.035 where: short stacking energy: -158.727 Base-Backbone interact. energy: 1.108 local terms energy: -154.334928 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -560.334027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.334027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.720145 (E_RNA) where: Base-Base interactions energy: -392.474 where: short stacking energy: -166.371 Base-Backbone interact. energy: -1.922 local terms energy: -172.324133 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 6.386 (S_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: 500 Temperature: 1.250000 Total energy: -523.428455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.428455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.862531 (E_RNA) where: Base-Base interactions energy: -381.262 where: short stacking energy: -146.380 Base-Backbone interact. energy: -0.397 local terms energy: -144.203840 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -499.987531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.987531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.240422 (E_RNA) where: Base-Base interactions energy: -345.408 where: short stacking energy: -133.326 Base-Backbone interact. energy: 2.147 local terms energy: -157.979092 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -469.727207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.727207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.192457 (E_RNA) where: Base-Base interactions energy: -351.285 where: short stacking energy: -127.408 Base-Backbone interact. energy: -1.083 local terms energy: -121.824695 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: 4.465 (S_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: 501 Temperature: 0.900000 Total energy: -665.024068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.024068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.393386 (E_RNA) where: Base-Base interactions energy: -483.131 where: short stacking energy: -184.304 Base-Backbone interact. energy: -0.683 local terms energy: -181.579378 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 0.369 (S_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: 501 Temperature: 0.950000 Total energy: -637.534710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.534710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.493158 (E_RNA) where: Base-Base interactions energy: -453.368 where: short stacking energy: -170.541 Base-Backbone interact. energy: 0.597 local terms energy: -185.721768 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.958 (S_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: 501 Temperature: 1.000000 Total energy: -604.537953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.537953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.800245 (E_RNA) where: Base-Base interactions energy: -432.194 where: short stacking energy: -168.461 Base-Backbone interact. energy: -1.917 local terms energy: -170.689483 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -586.429331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.429331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.035636 (E_RNA) where: Base-Base interactions energy: -432.518 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.863 local terms energy: -153.654031 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.606 (S_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: 501 Temperature: 1.100000 Total energy: -575.567129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.567129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.363066 (E_RNA) where: Base-Base interactions energy: -406.045 where: short stacking energy: -149.004 Base-Backbone interact. energy: -1.047 local terms energy: -169.271072 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -531.547512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.547512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.962542 (E_RNA) where: Base-Base interactions energy: -372.221 where: short stacking energy: -140.612 Base-Backbone interact. energy: 1.430 local terms energy: -163.171861 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -563.940058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.940058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.496539 (E_RNA) where: Base-Base interactions energy: -414.098 where: short stacking energy: -174.097 Base-Backbone interact. energy: -0.977 local terms energy: -151.420939 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -526.826057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.826057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.264399 (E_RNA) where: Base-Base interactions energy: -376.414 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.398 local terms energy: -153.453090 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -498.273889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.273889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.665958 (E_RNA) where: Base-Base interactions energy: -368.064 where: short stacking energy: -142.069 Base-Backbone interact. energy: 2.950 local terms energy: -134.551630 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -469.057619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.057619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.613407 (E_RNA) where: Base-Base interactions energy: -349.822 where: short stacking energy: -139.042 Base-Backbone interact. energy: 4.498 local terms energy: -133.289354 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 9.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 26334312 moves confirmed later: 28781315 all moves confirmed: 55115627 percent of confirmed moves: 6.889453 current total energy: -607.191045 recalc. total energy: -607.191045 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 30550090 moves confirmed later: 33378835 all moves confirmed: 63928925 percent of confirmed moves: 7.991116 current total energy: -600.441243 recalc. total energy: -600.441243 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 26726069 moves confirmed later: 29210735 all moves confirmed: 55936804 percent of confirmed moves: 6.992101 current total energy: -568.134709 recalc. total energy: -568.134709 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 27289912 moves confirmed later: 29865524 all moves confirmed: 57155436 percent of confirmed moves: 7.144430 current total energy: -536.880822 recalc. total energy: -536.880822 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 27441658 moves confirmed later: 30063104 all moves confirmed: 57504762 percent of confirmed moves: 7.188095 current total energy: -536.190924 recalc. total energy: -536.190924 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 25934210 moves confirmed later: 28318428 all moves confirmed: 54252638 percent of confirmed moves: 6.781580 current total energy: -468.931677 recalc. total energy: -468.931677 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 30349537 moves confirmed later: 33420581 all moves confirmed: 63770118 percent of confirmed moves: 7.971265 current total energy: -498.369693 recalc. total energy: -498.369693 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 29027563 moves confirmed later: 31815721 all moves confirmed: 60843284 percent of confirmed moves: 7.605410 current total energy: -480.910314 recalc. total energy: -480.910314 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 29999737 moves confirmed later: 32812536 all moves confirmed: 62812273 percent of confirmed moves: 7.851534 current total energy: -383.096410 recalc. total energy: -383.096410 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 26307335 moves confirmed later: 28753584 all moves confirmed: 55060919 percent of confirmed moves: 6.882615 current total energy: -383.600542 recalc. total energy: -383.600542 Time of doing 8000000 iterations: 8068.703 seconds