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/lncRNA_01-0900f923/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 101 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 101 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: 510 n_atoms_counter: 510 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((....)))))........((((.........))))..(((((((((.......))).))))))......((((((((.........))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 52, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 51, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 50, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 46, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 45, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 44, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 81, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 80, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 79, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 78, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 77, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 76, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 100 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 101.000000 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/lncRNA_01-0900f923/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 101 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 101 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: 510 n_atoms_counter: 510 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((....)))))........((((.........))))..(((((((((.......))).))))))......((((((((.........))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 52, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 51, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 50, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 46, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 45, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 44, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 81, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 80, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 79, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 78, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 77, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 76, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 100 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 101.000000 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/lncRNA_01-0900f923/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 101 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 101 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: 510 n_atoms_counter: 510 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((....)))))........((((.........))))..(((((((((.......))).))))))......((((((((.........))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 52, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 51, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 50, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 46, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 45, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 44, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 81, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 80, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 79, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 78, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 77, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 76, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 100 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 101.000000 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/lncRNA_01-0900f923/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 101 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 101 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: 510 n_atoms_counter: 510 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((....)))))........((((.........))))..(((((((((.......))).))))))......((((((((.........))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 52, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 51, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 50, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 46, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 45, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 44, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 81, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 80, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 79, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 78, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 77, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 76, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 100 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 101.000000 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/lncRNA_01-0900f923/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 101 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 101 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: 510 n_atoms_counter: 510 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((....)))))........((((.........))))..(((((((((.......))).))))))......((((((((.........))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 52, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 51, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 50, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 46, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 45, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 44, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 81, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 80, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 79, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 78, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 77, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 76, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 100 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 101.000000 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/lncRNA_01-0900f923/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 101 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 101 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: 510 n_atoms_counter: 510 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((....)))))........((((.........))))..(((((((((.......))).))))))......((((((((.........))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 52, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 51, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 50, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 46, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 45, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 44, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 81, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 80, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 79, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 78, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 77, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 76, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 100 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 101.000000 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/lncRNA_01-0900f923/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 101 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 101 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: 510 n_atoms_counter: 510 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((....)))))........((((.........))))..(((((((((.......))).))))))......((((((((.........))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 52, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 51, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 50, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 46, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 45, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 44, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 81, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 80, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 79, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 78, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 77, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 76, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 100 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 101.000000 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/lncRNA_01-0900f923/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 101 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 101 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: 510 n_atoms_counter: 510 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((....)))))........((((.........))))..(((((((((.......))).))))))......((((((((.........))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 52, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 51, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 50, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 46, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 45, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 44, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 81, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 80, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 79, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 78, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 77, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 76, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 100 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 101.000000 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/lncRNA_01-0900f923/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 101 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 101 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: 510 n_atoms_counter: 510 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((....)))))........((((.........))))..(((((((((.......))).))))))......((((((((.........))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 52, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 51, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 50, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 46, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 45, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 44, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 81, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 80, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 79, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 78, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 77, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 76, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 100 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 101.000000 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/lncRNA_01-0900f923/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 101 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 101 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: 510 n_atoms_counter: 510 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((....)))))........((((.........))))..(((((((((.......))).))))))......((((((((.........))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 52, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 51, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 50, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 46, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 45, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 44, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 81, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 80, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 79, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 78, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 77, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 76, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 100 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 101.000000 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: -707.410797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.410797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.442696 (E_RNA) where: Base-Base interactions energy: -386.208 where: short stacking energy: -210.519 Base-Backbone interact. energy: -0.629 local terms energy: -364.605383 where: bonds (distance) C4'-P energy: -87.338 bonds (distance) P-C4' energy: -86.220 flat angles C4'-P-C4' energy: -79.895 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -86.422 Dist. restrs. and SS energy: 44.032 (S_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: -707.410797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.410797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.442696 (E_RNA) where: Base-Base interactions energy: -386.208 where: short stacking energy: -210.519 Base-Backbone interact. energy: -0.629 local terms energy: -364.605383 where: bonds (distance) C4'-P energy: -87.338 bonds (distance) P-C4' energy: -86.220 flat angles C4'-P-C4' energy: -79.895 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -86.422 Dist. restrs. and SS energy: 44.032 (S_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: -707.410797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.410797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.442696 (E_RNA) where: Base-Base interactions energy: -386.208 where: short stacking energy: -210.519 Base-Backbone interact. energy: -0.629 local terms energy: -364.605383 where: bonds (distance) C4'-P energy: -87.338 bonds (distance) P-C4' energy: -86.220 flat angles C4'-P-C4' energy: -79.895 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -86.422 Dist. restrs. and SS energy: 44.032 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -707.410797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.410797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.442696 (E_RNA) where: Base-Base interactions energy: -386.208 where: short stacking energy: -210.519 Base-Backbone interact. energy: -0.629 local terms energy: -364.605383 where: bonds (distance) C4'-P energy: -87.338 bonds (distance) P-C4' energy: -86.220 flat angles C4'-P-C4' energy: -79.895 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -86.422 Dist. restrs. and SS energy: 44.032 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -707.410797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.410797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.442696 (E_RNA) where: Base-Base interactions energy: -386.208 where: short stacking energy: -210.519 Base-Backbone interact. energy: -0.629 local terms energy: -364.605383 where: bonds (distance) C4'-P energy: -87.338 bonds (distance) P-C4' energy: -86.220 flat angles C4'-P-C4' energy: -79.895 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -86.422 Dist. restrs. and SS energy: 44.032 (S_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: -707.410797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.410797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.442696 (E_RNA) where: Base-Base interactions energy: -386.208 where: short stacking energy: -210.519 Base-Backbone interact. energy: -0.629 local terms energy: -364.605383 where: bonds (distance) C4'-P energy: -87.338 bonds (distance) P-C4' energy: -86.220 flat angles C4'-P-C4' energy: -79.895 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -86.422 Dist. restrs. and SS energy: 44.032 (S_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: -707.410797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.410797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.442696 (E_RNA) where: Base-Base interactions energy: -386.208 where: short stacking energy: -210.519 Base-Backbone interact. energy: -0.629 local terms energy: -364.605383 where: bonds (distance) C4'-P energy: -87.338 bonds (distance) P-C4' energy: -86.220 flat angles C4'-P-C4' energy: -79.895 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -86.422 Dist. restrs. and SS energy: 44.032 (S_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: -707.410797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.410797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.442696 (E_RNA) where: Base-Base interactions energy: -386.208 where: short stacking energy: -210.519 Base-Backbone interact. energy: -0.629 local terms energy: -364.605383 where: bonds (distance) C4'-P energy: -87.338 bonds (distance) P-C4' energy: -86.220 flat angles C4'-P-C4' energy: -79.895 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -86.422 Dist. restrs. and SS energy: 44.032 (S_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: -707.410797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.410797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.442696 (E_RNA) where: Base-Base interactions energy: -386.208 where: short stacking energy: -210.519 Base-Backbone interact. energy: -0.629 local terms energy: -364.605383 where: bonds (distance) C4'-P energy: -87.338 bonds (distance) P-C4' energy: -86.220 flat angles C4'-P-C4' energy: -79.895 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -86.422 Dist. restrs. and SS energy: 44.032 (S_DIST_RNA) chem. 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: -707.410797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.410797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.442696 (E_RNA) where: Base-Base interactions energy: -386.208 where: short stacking energy: -210.519 Base-Backbone interact. energy: -0.629 local terms energy: -364.605383 where: bonds (distance) C4'-P energy: -87.338 bonds (distance) P-C4' energy: -86.220 flat angles C4'-P-C4' energy: -79.895 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -86.422 Dist. restrs. and SS energy: 44.032 (S_DIST_RNA) chem. 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: -1011.676827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.676827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.716649 (E_RNA) where: Base-Base interactions energy: -699.168 where: short stacking energy: -321.673 Base-Backbone interact. energy: -2.673 local terms energy: -319.876416 where: bonds (distance) C4'-P energy: -62.265 bonds (distance) P-C4' energy: -63.336 flat angles C4'-P-C4' energy: -70.084 flat angles P-C4'-P energy: -44.505 tors. eta vs tors. theta energy: -79.687 Dist. restrs. and SS energy: 10.040 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -954.383339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.383339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.820866 (E_RNA) where: Base-Base interactions energy: -647.773 where: short stacking energy: -286.841 Base-Backbone interact. energy: -0.597 local terms energy: -331.450555 where: bonds (distance) C4'-P energy: -65.718 bonds (distance) P-C4' energy: -73.700 flat angles C4'-P-C4' energy: -72.807 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -81.781 Dist. restrs. and SS energy: 25.438 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -908.599701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.599701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.398554 (E_RNA) where: Base-Base interactions energy: -627.163 where: short stacking energy: -261.979 Base-Backbone interact. energy: 3.713 local terms energy: -304.947834 where: bonds (distance) C4'-P energy: -59.887 bonds (distance) P-C4' energy: -66.485 flat angles C4'-P-C4' energy: -62.525 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -76.130 Dist. restrs. and SS energy: 19.799 (S_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: -959.418795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.418795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.053741 (E_RNA) where: Base-Base interactions energy: -665.038 where: short stacking energy: -319.843 Base-Backbone interact. energy: -1.919 local terms energy: -318.096818 where: bonds (distance) C4'-P energy: -60.700 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -78.709 flat angles P-C4'-P energy: -48.472 tors. eta vs tors. theta energy: -82.070 Dist. restrs. and SS energy: 25.635 (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: 2 Temperature: 1.100000 Total energy: -862.180998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.180998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.821149 (E_RNA) where: Base-Base interactions energy: -598.031 where: short stacking energy: -271.682 Base-Backbone interact. energy: -0.946 local terms energy: -283.844030 where: bonds (distance) C4'-P energy: -56.387 bonds (distance) P-C4' energy: -64.282 flat angles C4'-P-C4' energy: -59.096 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -67.402 Dist. restrs. and SS energy: 20.640 (S_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: -873.600184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.600184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.060152 (E_RNA) where: Base-Base interactions energy: -613.908 where: short stacking energy: -272.110 Base-Backbone interact. energy: -1.317 local terms energy: -282.835346 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -80.870 Dist. restrs. and SS energy: 24.460 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -798.321529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.321529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.811959 (E_RNA) where: Base-Base interactions energy: -561.008 where: short stacking energy: -246.664 Base-Backbone interact. energy: -4.168 local terms energy: -251.635901 where: bonds (distance) C4'-P energy: -59.484 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -59.271 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -58.408 Dist. restrs. and SS energy: 18.490 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -784.771483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.771483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.383142 (E_RNA) where: Base-Base interactions energy: -545.223 where: short stacking energy: -244.538 Base-Backbone interact. energy: 2.438 local terms energy: -263.597814 where: bonds (distance) C4'-P energy: -56.397 bonds (distance) P-C4' energy: -54.775 flat angles C4'-P-C4' energy: -61.680 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -60.752 Dist. restrs. and SS energy: 21.612 (S_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: -792.683078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.683078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.712995 (E_RNA) where: Base-Base interactions energy: -557.136 where: short stacking energy: -228.925 Base-Backbone interact. energy: 0.748 local terms energy: -242.324846 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -67.888 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: 6.030 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -745.949413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.949413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.962031 (E_RNA) where: Base-Base interactions energy: -525.521 where: short stacking energy: -235.694 Base-Backbone interact. energy: 0.573 local terms energy: -250.013738 where: bonds (distance) C4'-P energy: -51.422 bonds (distance) P-C4' energy: -53.959 flat angles C4'-P-C4' energy: -49.248 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -66.533 Dist. restrs. and SS energy: 29.013 (S_DIST_RNA) chem. 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: -1010.138370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.138370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.914091 (E_RNA) where: Base-Base interactions energy: -679.631 where: short stacking energy: -304.687 Base-Backbone interact. energy: 0.624 local terms energy: -341.906654 where: bonds (distance) C4'-P energy: -65.527 bonds (distance) P-C4' energy: -70.704 flat angles C4'-P-C4' energy: -67.487 flat angles P-C4'-P energy: -51.569 tors. eta vs tors. theta energy: -86.620 Dist. restrs. and SS energy: 10.776 (S_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: -991.396501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.396501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.825322 (E_RNA) where: Base-Base interactions energy: -681.045 where: short stacking energy: -305.180 Base-Backbone interact. energy: 1.430 local terms energy: -336.210628 where: bonds (distance) C4'-P energy: -62.772 bonds (distance) P-C4' energy: -65.198 flat angles C4'-P-C4' energy: -75.171 flat angles P-C4'-P energy: -47.247 tors. eta vs tors. theta energy: -85.822 Dist. restrs. and SS energy: 24.429 (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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -950.312565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.312565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.571440 (E_RNA) where: Base-Base interactions energy: -648.369 where: short stacking energy: -303.418 Base-Backbone interact. energy: -1.379 local terms energy: -319.822742 where: bonds (distance) C4'-P energy: -61.371 bonds (distance) P-C4' energy: -59.556 flat angles C4'-P-C4' energy: -71.135 flat angles P-C4'-P energy: -44.399 tors. eta vs tors. theta energy: -83.362 Dist. restrs. and SS energy: 19.259 (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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -914.425442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.425442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.313835 (E_RNA) where: Base-Base interactions energy: -637.923 where: short stacking energy: -276.606 Base-Backbone interact. energy: -0.148 local terms energy: -302.243208 where: bonds (distance) C4'-P energy: -57.632 bonds (distance) P-C4' energy: -60.801 flat angles C4'-P-C4' energy: -69.360 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -79.432 Dist. restrs. and SS energy: 25.888 (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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -909.937497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.937497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.318604 (E_RNA) where: Base-Base interactions energy: -636.774 where: short stacking energy: -265.899 Base-Backbone interact. energy: -0.587 local terms energy: -284.958245 where: bonds (distance) C4'-P energy: -59.806 bonds (distance) P-C4' energy: -59.201 flat angles C4'-P-C4' energy: -55.150 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -71.844 Dist. restrs. and SS energy: 12.381 (S_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: -875.579745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.579745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.380973 (E_RNA) where: Base-Base interactions energy: -614.762 where: short stacking energy: -249.268 Base-Backbone interact. energy: 1.077 local terms energy: -280.695765 where: bonds (distance) C4'-P energy: -52.984 bonds (distance) P-C4' energy: -54.134 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -48.483 tors. eta vs tors. theta energy: -66.002 Dist. restrs. and SS energy: 18.801 (S_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: -828.330452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.330452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.340170 (E_RNA) where: Base-Base interactions energy: -565.155 where: short stacking energy: -257.934 Base-Backbone interact. energy: -1.113 local terms energy: -266.072557 where: bonds (distance) C4'-P energy: -58.046 bonds (distance) P-C4' energy: -60.288 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -65.030 Dist. restrs. and SS energy: 4.010 (S_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: -792.379924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.379924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.207046 (E_RNA) where: Base-Base interactions energy: -557.894 where: short stacking energy: -231.309 Base-Backbone interact. energy: -0.963 local terms energy: -239.350063 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -55.970 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. 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: -790.092977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.092977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.322705 (E_RNA) where: Base-Base interactions energy: -536.821 where: short stacking energy: -228.982 Base-Backbone interact. energy: -1.233 local terms energy: -262.268150 where: bonds (distance) C4'-P energy: -58.717 bonds (distance) P-C4' energy: -55.803 flat angles C4'-P-C4' energy: -52.636 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -54.849 Dist. restrs. and SS energy: 10.230 (S_DIST_RNA) chem. 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: -691.476559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.476559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.534711 (E_RNA) where: Base-Base interactions energy: -481.171 where: short stacking energy: -207.841 Base-Backbone interact. energy: -0.765 local terms energy: -219.598737 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -56.382 flat angles P-C4'-P energy: -44.320 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 10.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1024.397566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.397566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.390127 (E_RNA) where: Base-Base interactions energy: -690.444 where: short stacking energy: -308.488 Base-Backbone interact. energy: -0.649 local terms energy: -342.297851 where: bonds (distance) C4'-P energy: -55.335 bonds (distance) P-C4' energy: -69.367 flat angles C4'-P-C4' energy: -80.808 flat angles P-C4'-P energy: -48.344 tors. eta vs tors. theta energy: -88.443 Dist. restrs. and SS energy: 8.993 (S_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: 4 Temperature: 0.950000 Total energy: -979.395997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.395997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.400338 (E_RNA) where: Base-Base interactions energy: -670.914 where: short stacking energy: -291.759 Base-Backbone interact. energy: 0.832 local terms energy: -334.318103 where: bonds (distance) C4'-P energy: -67.855 bonds (distance) P-C4' energy: -69.156 flat angles C4'-P-C4' energy: -69.901 flat angles P-C4'-P energy: -42.324 tors. eta vs tors. theta energy: -85.082 Dist. restrs. and SS energy: 25.004 (S_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: -983.565846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.565846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.316353 (E_RNA) where: Base-Base interactions energy: -674.491 where: short stacking energy: -302.476 Base-Backbone interact. energy: -1.502 local terms energy: -322.323458 where: bonds (distance) C4'-P energy: -57.049 bonds (distance) P-C4' energy: -58.224 flat angles C4'-P-C4' energy: -76.600 flat angles P-C4'-P energy: -50.559 tors. eta vs tors. theta energy: -79.891 Dist. restrs. and SS energy: 14.751 (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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -893.434587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.434587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.494109 (E_RNA) where: Base-Base interactions energy: -609.989 where: short stacking energy: -257.772 Base-Backbone interact. energy: 1.529 local terms energy: -296.034133 where: bonds (distance) C4'-P energy: -51.807 bonds (distance) P-C4' energy: -59.100 flat angles C4'-P-C4' energy: -64.233 flat angles P-C4'-P energy: -54.224 tors. eta vs tors. theta energy: -66.670 Dist. restrs. and SS energy: 11.060 (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: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -919.886827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.886827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.834382 (E_RNA) where: Base-Base interactions energy: -627.441 where: short stacking energy: -275.925 Base-Backbone interact. energy: -0.970 local terms energy: -300.423944 where: bonds (distance) C4'-P energy: -69.183 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -65.477 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -74.985 Dist. restrs. and SS energy: 8.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -897.835472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.835472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.165172 (E_RNA) where: Base-Base interactions energy: -628.256 where: short stacking energy: -266.425 Base-Backbone interact. energy: -0.948 local terms energy: -278.962120 where: bonds (distance) C4'-P energy: -56.483 bonds (distance) P-C4' energy: -56.602 flat angles C4'-P-C4' energy: -61.395 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -67.228 Dist. restrs. and SS energy: 10.330 (S_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: -827.294902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.294902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.633095 (E_RNA) where: Base-Base interactions energy: -563.603 where: short stacking energy: -238.586 Base-Backbone interact. energy: -1.354 local terms energy: -265.675552 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -64.905 flat angles P-C4'-P energy: -45.544 tors. eta vs tors. theta energy: -64.123 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: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -821.483881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.483881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.196686 (E_RNA) where: Base-Base interactions energy: -548.183 where: short stacking energy: -214.858 Base-Backbone interact. energy: -1.759 local terms energy: -272.255146 where: bonds (distance) C4'-P energy: -61.540 bonds (distance) P-C4' energy: -69.921 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -41.659 tors. eta vs tors. theta energy: -49.169 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: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -789.772735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.772735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.011879 (E_RNA) where: Base-Base interactions energy: -543.055 where: short stacking energy: -220.406 Base-Backbone interact. energy: -1.879 local terms energy: -255.078088 where: bonds (distance) C4'-P energy: -56.914 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -59.350 Dist. restrs. and SS energy: 10.239 (S_DIST_RNA) chem. 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: -748.449709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.449709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.660576 (E_RNA) where: Base-Base interactions energy: -506.417 where: short stacking energy: -208.224 Base-Backbone interact. energy: -0.377 local terms energy: -242.867244 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -54.917 flat angles P-C4'-P energy: -41.607 tors. eta vs tors. theta energy: -45.899 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1037.866855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.866855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.714795 (E_RNA) where: Base-Base interactions energy: -713.657 where: short stacking energy: -331.716 Base-Backbone interact. energy: 0.069 local terms energy: -335.126700 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -57.831 flat angles C4'-P-C4' energy: -74.901 flat angles P-C4'-P energy: -55.812 tors. eta vs tors. theta energy: -96.213 Dist. restrs. and SS energy: 10.848 (S_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: -1022.809628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.809628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.957822 (E_RNA) where: Base-Base interactions energy: -715.635 where: short stacking energy: -329.541 Base-Backbone interact. energy: -1.555 local terms energy: -317.767811 where: bonds (distance) C4'-P energy: -55.540 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -74.593 flat angles P-C4'-P energy: -48.075 tors. eta vs tors. theta energy: -88.249 Dist. restrs. and SS energy: 12.148 (S_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: 5 Temperature: 1.000000 Total energy: -944.271246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.271246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.841607 (E_RNA) where: Base-Base interactions energy: -671.650 where: short stacking energy: -282.616 Base-Backbone interact. energy: -0.002 local terms energy: -299.189182 where: bonds (distance) C4'-P energy: -64.724 bonds (distance) P-C4' energy: -62.385 flat angles C4'-P-C4' energy: -67.273 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -81.142 Dist. restrs. and SS energy: 26.570 (S_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: 5 Temperature: 1.050000 Total energy: -929.325440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.325440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.152125 (E_RNA) where: Base-Base interactions energy: -643.511 where: short stacking energy: -295.127 Base-Backbone interact. energy: -0.805 local terms energy: -294.835882 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -63.325 flat angles P-C4'-P energy: -51.922 tors. eta vs tors. theta energy: -72.154 Dist. restrs. and SS energy: 9.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -883.727704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.727704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.179425 (E_RNA) where: Base-Base interactions energy: -599.683 where: short stacking energy: -255.930 Base-Backbone interact. energy: -1.801 local terms energy: -286.695687 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -61.468 flat angles C4'-P-C4' energy: -65.383 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -71.007 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: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -861.634013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.634013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.563889 (E_RNA) where: Base-Base interactions energy: -583.687 where: short stacking energy: -241.605 Base-Backbone interact. energy: -0.608 local terms energy: -279.269461 where: bonds (distance) C4'-P energy: -55.790 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -61.954 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -64.696 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: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -818.165556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.165556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.997415 (E_RNA) where: Base-Base interactions energy: -564.586 where: short stacking energy: -242.215 Base-Backbone interact. energy: -0.276 local terms energy: -274.134649 where: bonds (distance) C4'-P energy: -63.725 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -68.082 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -60.734 Dist. restrs. and SS energy: 20.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -810.305691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.305691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.202799 (E_RNA) where: Base-Base interactions energy: -541.404 where: short stacking energy: -232.308 Base-Backbone interact. energy: -0.116 local terms energy: -271.682758 where: bonds (distance) C4'-P energy: -64.217 bonds (distance) P-C4' energy: -56.196 flat angles C4'-P-C4' energy: -54.750 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -63.796 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: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -773.015390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.015390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.692464 (E_RNA) where: Base-Base interactions energy: -520.150 where: short stacking energy: -206.791 Base-Backbone interact. energy: 1.959 local terms energy: -258.501284 where: bonds (distance) C4'-P energy: -60.395 bonds (distance) P-C4' energy: -54.954 flat angles C4'-P-C4' energy: -65.809 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 3.677 (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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -747.611635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.611635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.773502 (E_RNA) where: Base-Base interactions energy: -518.325 where: short stacking energy: -219.457 Base-Backbone interact. energy: 0.885 local terms energy: -231.333446 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -44.671 tors. eta vs tors. theta energy: -45.647 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: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1036.273967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.273967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.628449 (E_RNA) where: Base-Base interactions energy: -690.522 where: short stacking energy: -324.753 Base-Backbone interact. energy: -2.560 local terms energy: -353.546176 where: bonds (distance) C4'-P energy: -64.878 bonds (distance) P-C4' energy: -66.975 flat angles C4'-P-C4' energy: -70.260 flat angles P-C4'-P energy: -54.063 tors. eta vs tors. theta energy: -97.371 Dist. restrs. and SS energy: 10.354 (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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1003.774686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.774686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.647866 (E_RNA) where: Base-Base interactions energy: -689.669 where: short stacking energy: -311.735 Base-Backbone interact. energy: -2.066 local terms energy: -322.912196 where: bonds (distance) C4'-P energy: -58.347 bonds (distance) P-C4' energy: -59.725 flat angles C4'-P-C4' energy: -72.930 flat angles P-C4'-P energy: -47.514 tors. eta vs tors. theta energy: -84.396 Dist. restrs. and SS energy: 10.873 (S_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: 6 Temperature: 1.000000 Total energy: -959.738013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.738013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.509375 (E_RNA) where: Base-Base interactions energy: -649.062 where: short stacking energy: -274.053 Base-Backbone interact. energy: -1.982 local terms energy: -319.465121 where: bonds (distance) C4'-P energy: -69.802 bonds (distance) P-C4' energy: -60.297 flat angles C4'-P-C4' energy: -64.231 flat angles P-C4'-P energy: -48.118 tors. eta vs tors. theta energy: -77.018 Dist. restrs. and SS energy: 10.771 (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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -937.457565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.457565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.954457 (E_RNA) where: Base-Base interactions energy: -646.118 where: short stacking energy: -290.375 Base-Backbone interact. energy: -1.149 local terms energy: -305.687437 where: bonds (distance) C4'-P energy: -55.621 bonds (distance) P-C4' energy: -59.604 flat angles C4'-P-C4' energy: -70.928 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -85.195 Dist. restrs. and SS energy: 15.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -896.300658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.300658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.598912 (E_RNA) where: Base-Base interactions energy: -610.324 where: short stacking energy: -275.148 Base-Backbone interact. energy: -1.086 local terms energy: -289.189043 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -64.243 flat angles P-C4'-P energy: -46.041 tors. eta vs tors. theta energy: -73.587 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -840.109597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.109597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.784313 (E_RNA) where: Base-Base interactions energy: -581.261 where: short stacking energy: -252.511 Base-Backbone interact. energy: -0.332 local terms energy: -262.190679 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -62.230 flat angles P-C4'-P energy: -41.706 tors. eta vs tors. theta energy: -63.430 Dist. restrs. and SS energy: 3.675 (S_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: 6 Temperature: 1.200000 Total energy: -858.416329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.416329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.371230 (E_RNA) where: Base-Base interactions energy: -575.215 where: short stacking energy: -246.694 Base-Backbone interact. energy: 0.296 local terms energy: -284.451505 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -67.213 flat angles C4'-P-C4' energy: -58.047 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -67.504 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: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -827.185272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.185272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.357084 (E_RNA) where: Base-Base interactions energy: -546.051 where: short stacking energy: -232.507 Base-Backbone interact. energy: -0.766 local terms energy: -284.540472 where: bonds (distance) C4'-P energy: -55.747 bonds (distance) P-C4' energy: -59.193 flat angles C4'-P-C4' energy: -62.456 flat angles P-C4'-P energy: -41.097 tors. eta vs tors. theta energy: -66.048 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -796.362446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.362446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.363650 (E_RNA) where: Base-Base interactions energy: -540.018 where: short stacking energy: -216.561 Base-Backbone interact. energy: -1.504 local terms energy: -255.842363 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -61.934 flat angles C4'-P-C4' energy: -58.013 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -50.334 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: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -779.060925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.060925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.164046 (E_RNA) where: Base-Base interactions energy: -534.944 where: short stacking energy: -223.024 Base-Backbone interact. energy: -1.131 local terms energy: -244.089783 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -57.869 flat angles C4'-P-C4' energy: -57.074 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -55.012 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: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1030.329677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.329677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.466044 (E_RNA) where: Base-Base interactions energy: -723.729 where: short stacking energy: -305.276 Base-Backbone interact. energy: -0.780 local terms energy: -317.956818 where: bonds (distance) C4'-P energy: -57.036 bonds (distance) P-C4' energy: -60.658 flat angles C4'-P-C4' energy: -64.770 flat angles P-C4'-P energy: -53.622 tors. eta vs tors. theta energy: -81.870 Dist. restrs. and SS energy: 12.136 (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: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1030.989930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.989930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.660149 (E_RNA) where: Base-Base interactions energy: -714.042 where: short stacking energy: -319.806 Base-Backbone interact. energy: 0.197 local terms energy: -325.815125 where: bonds (distance) C4'-P energy: -63.981 bonds (distance) P-C4' energy: -53.625 flat angles C4'-P-C4' energy: -72.538 flat angles P-C4'-P energy: -45.961 tors. eta vs tors. theta energy: -89.711 Dist. restrs. and SS energy: 8.670 (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: 7 Temperature: 1.000000 Total energy: -970.748729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.748729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.952089 (E_RNA) where: Base-Base interactions energy: -668.815 where: short stacking energy: -305.023 Base-Backbone interact. energy: 1.165 local terms energy: -318.301875 where: bonds (distance) C4'-P energy: -61.700 bonds (distance) P-C4' energy: -61.584 flat angles C4'-P-C4' energy: -71.030 flat angles P-C4'-P energy: -46.167 tors. eta vs tors. theta energy: -77.822 Dist. restrs. and SS energy: 15.203 (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: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -956.678291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.678291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.929441 (E_RNA) where: Base-Base interactions energy: -656.864 where: short stacking energy: -279.556 Base-Backbone interact. energy: -0.205 local terms energy: -308.860792 where: bonds (distance) C4'-P energy: -64.470 bonds (distance) P-C4' energy: -67.260 flat angles C4'-P-C4' energy: -71.516 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -77.456 Dist. restrs. and SS energy: 9.251 (S_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: 7 Temperature: 1.100000 Total energy: -889.642591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.642591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.814641 (E_RNA) where: Base-Base interactions energy: -612.460 where: short stacking energy: -244.539 Base-Backbone interact. energy: -2.107 local terms energy: -275.248203 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -57.684 flat angles C4'-P-C4' energy: -67.638 flat angles P-C4'-P energy: -44.023 tors. eta vs tors. theta energy: -58.624 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -848.939816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.939816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.405674 (E_RNA) where: Base-Base interactions energy: -570.812 where: short stacking energy: -250.074 Base-Backbone interact. energy: 0.928 local terms energy: -280.522330 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -63.740 flat angles P-C4'-P energy: -54.017 tors. eta vs tors. theta energy: -62.383 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: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -845.375448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.375448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.170840 (E_RNA) where: Base-Base interactions energy: -569.640 where: short stacking energy: -236.847 Base-Backbone interact. energy: -1.741 local terms energy: -275.789625 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -61.311 flat angles C4'-P-C4' energy: -60.408 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -67.789 Dist. restrs. and SS energy: 1.795 (S_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: 7 Temperature: 1.250000 Total energy: -822.537079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.537079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.488656 (E_RNA) where: Base-Base interactions energy: -550.200 where: short stacking energy: -231.715 Base-Backbone interact. energy: 1.649 local terms energy: -275.937497 where: bonds (distance) C4'-P energy: -58.325 bonds (distance) P-C4' energy: -58.174 flat angles C4'-P-C4' energy: -55.451 flat angles P-C4'-P energy: -39.496 tors. eta vs tors. theta energy: -64.492 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -800.890839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.890839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.773721 (E_RNA) where: Base-Base interactions energy: -548.202 where: short stacking energy: -231.294 Base-Backbone interact. energy: -3.075 local terms energy: -250.497323 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -57.272 flat angles C4'-P-C4' energy: -54.386 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -59.925 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -794.802994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.802994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.878332 (E_RNA) where: Base-Base interactions energy: -532.683 where: short stacking energy: -217.331 Base-Backbone interact. energy: -2.443 local terms energy: -260.752909 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -59.757 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -59.891 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: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1037.787439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.787439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.650620 (E_RNA) where: Base-Base interactions energy: -719.989 where: short stacking energy: -328.213 Base-Backbone interact. energy: -0.696 local terms energy: -331.965309 where: bonds (distance) C4'-P energy: -67.796 bonds (distance) P-C4' energy: -64.442 flat angles C4'-P-C4' energy: -68.938 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -92.917 Dist. restrs. and SS energy: 14.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -993.188311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.188311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.911904 (E_RNA) where: Base-Base interactions energy: -680.077 where: short stacking energy: -298.040 Base-Backbone interact. energy: -1.042 local terms energy: -322.793680 where: bonds (distance) C4'-P energy: -62.822 bonds (distance) P-C4' energy: -63.505 flat angles C4'-P-C4' energy: -71.370 flat angles P-C4'-P energy: -47.196 tors. eta vs tors. theta energy: -77.901 Dist. restrs. and SS energy: 10.724 (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: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -984.474689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.474689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.993108 (E_RNA) where: Base-Base interactions energy: -662.623 where: short stacking energy: -274.471 Base-Backbone interact. energy: -1.059 local terms energy: -331.311857 where: bonds (distance) C4'-P energy: -66.688 bonds (distance) P-C4' energy: -65.000 flat angles C4'-P-C4' energy: -67.081 flat angles P-C4'-P energy: -51.153 tors. eta vs tors. theta energy: -81.390 Dist. restrs. and SS energy: 10.518 (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: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -964.655362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.655362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.598231 (E_RNA) where: Base-Base interactions energy: -673.641 where: short stacking energy: -277.264 Base-Backbone interact. energy: -0.624 local terms energy: -299.333101 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -69.734 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -75.971 Dist. restrs. and SS energy: 8.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -920.176402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.176402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.505441 (E_RNA) where: Base-Base interactions energy: -627.696 where: short stacking energy: -270.725 Base-Backbone interact. energy: -1.593 local terms energy: -293.216544 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -56.895 flat angles C4'-P-C4' energy: -67.794 flat angles P-C4'-P energy: -47.752 tors. eta vs tors. theta energy: -68.092 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: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -925.632236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.632236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.511346 (E_RNA) where: Base-Base interactions energy: -627.156 where: short stacking energy: -288.489 Base-Backbone interact. energy: -0.734 local terms energy: -298.621752 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -67.950 flat angles P-C4'-P energy: -49.113 tors. eta vs tors. theta energy: -86.581 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: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -876.516534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.516534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.562898 (E_RNA) where: Base-Base interactions energy: -606.044 where: short stacking energy: -251.975 Base-Backbone interact. energy: -0.414 local terms energy: -271.104460 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -54.377 flat angles C4'-P-C4' energy: -59.942 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -66.796 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: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -771.380490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.380490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.150088 (E_RNA) where: Base-Base interactions energy: -518.351 where: short stacking energy: -234.618 Base-Backbone interact. energy: -0.341 local terms energy: -263.458255 where: bonds (distance) C4'-P energy: -56.846 bonds (distance) P-C4' energy: -52.292 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -68.861 Dist. restrs. and SS energy: 10.770 (S_DIST_RNA) chem. 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: -796.976287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.976287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.741073 (E_RNA) where: Base-Base interactions energy: -533.591 where: short stacking energy: -219.080 Base-Backbone interact. energy: -0.928 local terms energy: -264.221441 where: bonds (distance) C4'-P energy: -53.662 bonds (distance) P-C4' energy: -62.867 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -57.693 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -742.331628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.331628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.944174 (E_RNA) where: Base-Base interactions energy: -494.062 where: short stacking energy: -196.100 Base-Backbone interact. energy: -0.440 local terms energy: -252.441584 where: bonds (distance) C4'-P energy: -53.818 bonds (distance) P-C4' energy: -57.564 flat angles C4'-P-C4' energy: -65.107 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 4.613 (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: 9 Temperature: 0.900000 Total energy: -1060.948846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.948846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.237317 (E_RNA) where: Base-Base interactions energy: -727.492 where: short stacking energy: -333.759 Base-Backbone interact. energy: 0.068 local terms energy: -344.813272 where: bonds (distance) C4'-P energy: -63.270 bonds (distance) P-C4' energy: -68.168 flat angles C4'-P-C4' energy: -71.851 flat angles P-C4'-P energy: -48.742 tors. eta vs tors. theta energy: -92.782 Dist. restrs. and SS energy: 11.288 (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: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1009.903699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.903699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.842642 (E_RNA) where: Base-Base interactions energy: -676.804 where: short stacking energy: -307.550 Base-Backbone interact. energy: 0.478 local terms energy: -339.516396 where: bonds (distance) C4'-P energy: -63.620 bonds (distance) P-C4' energy: -66.478 flat angles C4'-P-C4' energy: -71.262 flat angles P-C4'-P energy: -47.581 tors. eta vs tors. theta energy: -90.575 Dist. restrs. and SS energy: 5.939 (S_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: 9 Temperature: 1.000000 Total energy: -981.689468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.689468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.447001 (E_RNA) where: Base-Base interactions energy: -690.625 where: short stacking energy: -298.865 Base-Backbone interact. energy: -2.061 local terms energy: -297.761282 where: bonds (distance) C4'-P energy: -61.505 bonds (distance) P-C4' energy: -55.270 flat angles C4'-P-C4' energy: -65.644 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -82.303 Dist. restrs. and SS energy: 8.758 (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: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -966.738000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.738000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.263655 (E_RNA) where: Base-Base interactions energy: -655.278 where: short stacking energy: -284.953 Base-Backbone interact. energy: -0.160 local terms energy: -311.825923 where: bonds (distance) C4'-P energy: -53.053 bonds (distance) P-C4' energy: -61.601 flat angles C4'-P-C4' energy: -68.903 flat angles P-C4'-P energy: -49.830 tors. eta vs tors. theta energy: -78.439 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: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -933.647247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.647247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.483124 (E_RNA) where: Base-Base interactions energy: -636.883 where: short stacking energy: -286.774 Base-Backbone interact. energy: -0.379 local terms energy: -310.221631 where: bonds (distance) C4'-P energy: -61.623 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -66.769 flat angles P-C4'-P energy: -43.953 tors. eta vs tors. theta energy: -84.081 Dist. restrs. and SS energy: 13.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -854.899802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.899802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.916663 (E_RNA) where: Base-Base interactions energy: -583.006 where: short stacking energy: -243.923 Base-Backbone interact. energy: -1.783 local terms energy: -272.127245 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -66.816 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -44.760 tors. eta vs tors. theta energy: -65.491 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: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -830.919404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.919404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.914416 (E_RNA) where: Base-Base interactions energy: -555.317 where: short stacking energy: -235.280 Base-Backbone interact. energy: 0.708 local terms energy: -277.304724 where: bonds (distance) C4'-P energy: -54.457 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -70.182 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -63.009 Dist. restrs. and SS energy: 0.995 (S_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: 9 Temperature: 1.250000 Total energy: -784.270408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.270408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.413767 (E_RNA) where: Base-Base interactions energy: -539.942 where: short stacking energy: -233.068 Base-Backbone interact. energy: 1.378 local terms energy: -251.849775 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -58.612 flat angles C4'-P-C4' energy: -56.933 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -53.595 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -769.894125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.894125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.498550 (E_RNA) where: Base-Base interactions energy: -526.891 where: short stacking energy: -212.368 Base-Backbone interact. energy: 0.028 local terms energy: -244.635668 where: bonds (distance) C4'-P energy: -56.426 bonds (distance) P-C4' energy: -54.151 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -52.853 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -732.063393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.063393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.052791 (E_RNA) where: Base-Base interactions energy: -506.245 where: short stacking energy: -209.634 Base-Backbone interact. energy: -0.042 local terms energy: -227.766517 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -54.885 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -56.444 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1065.773598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.773598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.015569 (E_RNA) where: Base-Base interactions energy: -749.407 where: short stacking energy: -321.518 Base-Backbone interact. energy: -0.883 local terms energy: -328.726265 where: bonds (distance) C4'-P energy: -63.581 bonds (distance) P-C4' energy: -59.510 flat angles C4'-P-C4' energy: -68.577 flat angles P-C4'-P energy: -46.808 tors. eta vs tors. theta energy: -90.251 Dist. restrs. and SS energy: 13.242 (S_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: -1028.253115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.253115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.971018 (E_RNA) where: Base-Base interactions energy: -688.626 where: short stacking energy: -313.966 Base-Backbone interact. energy: -0.576 local terms energy: -351.768563 where: bonds (distance) C4'-P energy: -68.930 bonds (distance) P-C4' energy: -69.702 flat angles C4'-P-C4' energy: -72.124 flat angles P-C4'-P energy: -52.636 tors. eta vs tors. theta energy: -88.376 Dist. restrs. and SS energy: 12.718 (S_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: 10 Temperature: 1.000000 Total energy: -1008.333120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.333120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.101916 (E_RNA) where: Base-Base interactions energy: -683.981 where: short stacking energy: -295.797 Base-Backbone interact. energy: -1.647 local terms energy: -323.474050 where: bonds (distance) C4'-P energy: -57.651 bonds (distance) P-C4' energy: -68.662 flat angles C4'-P-C4' energy: -72.029 flat angles P-C4'-P energy: -44.419 tors. eta vs tors. theta energy: -80.713 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: 10 Temperature: 1.050000 Total energy: -961.637609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.637609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.047829 (E_RNA) where: Base-Base interactions energy: -658.543 where: short stacking energy: -286.798 Base-Backbone interact. energy: -0.690 local terms energy: -306.814528 where: bonds (distance) C4'-P energy: -53.781 bonds (distance) P-C4' energy: -58.216 flat angles C4'-P-C4' energy: -70.892 flat angles P-C4'-P energy: -45.088 tors. eta vs tors. theta energy: -78.837 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -925.779091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.779091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.899952 (E_RNA) where: Base-Base interactions energy: -637.865 where: short stacking energy: -264.512 Base-Backbone interact. energy: -2.807 local terms energy: -286.227744 where: bonds (distance) C4'-P energy: -55.273 bonds (distance) P-C4' energy: -60.660 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -43.188 tors. eta vs tors. theta energy: -73.835 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: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -880.469473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.469473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.006951 (E_RNA) where: Base-Base interactions energy: -608.879 where: short stacking energy: -251.888 Base-Backbone interact. energy: -0.513 local terms energy: -280.614261 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -67.937 flat angles P-C4'-P energy: -42.360 tors. eta vs tors. theta energy: -72.419 Dist. restrs. and SS energy: 9.537 (S_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: 10 Temperature: 1.200000 Total energy: -831.026211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.026211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.047339 (E_RNA) where: Base-Base interactions energy: -557.791 where: short stacking energy: -234.096 Base-Backbone interact. energy: -3.120 local terms energy: -271.135548 where: bonds (distance) C4'-P energy: -57.105 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -59.347 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -60.422 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: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -811.238131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.238131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.813264 (E_RNA) where: Base-Base interactions energy: -561.622 where: short stacking energy: -233.653 Base-Backbone interact. energy: 2.863 local terms energy: -262.054281 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -70.991 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -58.070 Dist. restrs. and SS energy: 9.575 (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: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -778.283407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.283407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.571215 (E_RNA) where: Base-Base interactions energy: -539.244 where: short stacking energy: -228.635 Base-Backbone interact. energy: -1.082 local terms energy: -239.245727 where: bonds (distance) C4'-P energy: -53.564 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -54.365 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: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -754.087841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.087841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.697787 (E_RNA) where: Base-Base interactions energy: -530.991 where: short stacking energy: -223.956 Base-Backbone interact. energy: 0.340 local terms energy: -224.046650 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -57.259 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -45.446 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: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1082.915050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.915050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.727542 (E_RNA) where: Base-Base interactions energy: -742.769 where: short stacking energy: -307.918 Base-Backbone interact. energy: 0.067 local terms energy: -349.025666 where: bonds (distance) C4'-P energy: -69.359 bonds (distance) P-C4' energy: -69.125 flat angles C4'-P-C4' energy: -74.574 flat angles P-C4'-P energy: -49.342 tors. eta vs tors. theta energy: -86.627 Dist. restrs. and SS energy: 8.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1025.251997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.251997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.755976 (E_RNA) where: Base-Base interactions energy: -695.359 where: short stacking energy: -296.394 Base-Backbone interact. energy: -0.020 local terms energy: -331.377202 where: bonds (distance) C4'-P energy: -67.204 bonds (distance) P-C4' energy: -70.756 flat angles C4'-P-C4' energy: -64.295 flat angles P-C4'-P energy: -52.463 tors. eta vs tors. theta energy: -76.659 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: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -989.161484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.161484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.770270 (E_RNA) where: Base-Base interactions energy: -679.348 where: short stacking energy: -308.657 Base-Backbone interact. energy: 0.862 local terms energy: -320.284159 where: bonds (distance) C4'-P energy: -57.413 bonds (distance) P-C4' energy: -63.182 flat angles C4'-P-C4' energy: -64.142 flat angles P-C4'-P energy: -45.220 tors. eta vs tors. theta energy: -90.327 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: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -954.621760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.621760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.980842 (E_RNA) where: Base-Base interactions energy: -659.975 where: short stacking energy: -289.612 Base-Backbone interact. energy: 0.552 local terms energy: -296.557930 where: bonds (distance) C4'-P energy: -54.699 bonds (distance) P-C4' energy: -59.679 flat angles C4'-P-C4' energy: -65.316 flat angles P-C4'-P energy: -44.358 tors. eta vs tors. theta energy: -72.507 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: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -900.456525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.456525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.995321 (E_RNA) where: Base-Base interactions energy: -601.608 where: short stacking energy: -270.081 Base-Backbone interact. energy: -1.216 local terms energy: -298.171504 where: bonds (distance) C4'-P energy: -59.364 bonds (distance) P-C4' energy: -62.227 flat angles C4'-P-C4' energy: -59.275 flat angles P-C4'-P energy: -46.331 tors. eta vs tors. theta energy: -70.975 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: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -913.257940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.257940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.481949 (E_RNA) where: Base-Base interactions energy: -620.827 where: short stacking energy: -288.704 Base-Backbone interact. energy: -0.597 local terms energy: -293.057563 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -68.205 flat angles P-C4'-P energy: -44.884 tors. eta vs tors. theta energy: -81.974 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: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -831.333181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.333181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.900336 (E_RNA) where: Base-Base interactions energy: -563.426 where: short stacking energy: -237.365 Base-Backbone interact. energy: -1.173 local terms energy: -274.300609 where: bonds (distance) C4'-P energy: -56.186 bonds (distance) P-C4' energy: -55.833 flat angles C4'-P-C4' energy: -61.088 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -65.593 Dist. restrs. and SS energy: 7.567 (S_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: 11 Temperature: 1.250000 Total energy: -808.250470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.250470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.789231 (E_RNA) where: Base-Base interactions energy: -548.392 where: short stacking energy: -238.760 Base-Backbone interact. energy: 1.071 local terms energy: -264.467784 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -55.896 flat angles C4'-P-C4' energy: -65.087 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -58.582 Dist. restrs. and SS energy: 3.539 (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: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -771.527623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.527623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.821136 (E_RNA) where: Base-Base interactions energy: -526.301 where: short stacking energy: -208.280 Base-Backbone interact. energy: 0.853 local terms energy: -247.373827 where: bonds (distance) C4'-P energy: -54.997 bonds (distance) P-C4' energy: -55.579 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -40.397 tors. eta vs tors. theta energy: -51.201 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: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -785.530484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.530484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.271267 (E_RNA) where: Base-Base interactions energy: -534.142 where: short stacking energy: -226.156 Base-Backbone interact. energy: -0.029 local terms energy: -252.100516 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -61.385 flat angles C4'-P-C4' energy: -62.521 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -50.566 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: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1072.448148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.448148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.744098 (E_RNA) where: Base-Base interactions energy: -721.443 where: short stacking energy: -312.995 Base-Backbone interact. energy: -2.026 local terms energy: -350.275169 where: bonds (distance) C4'-P energy: -68.007 bonds (distance) P-C4' energy: -66.774 flat angles C4'-P-C4' energy: -68.633 flat angles P-C4'-P energy: -49.479 tors. eta vs tors. theta energy: -97.382 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: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1053.144799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.144799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.810930 (E_RNA) where: Base-Base interactions energy: -743.566 where: short stacking energy: -304.249 Base-Backbone interact. energy: -1.238 local terms energy: -321.006051 where: bonds (distance) C4'-P energy: -55.475 bonds (distance) P-C4' energy: -66.346 flat angles C4'-P-C4' energy: -71.485 flat angles P-C4'-P energy: -46.631 tors. eta vs tors. theta energy: -81.068 Dist. restrs. and SS energy: 12.666 (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: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -995.526513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.526513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.745254 (E_RNA) where: Base-Base interactions energy: -650.635 where: short stacking energy: -292.166 Base-Backbone interact. energy: -1.363 local terms energy: -345.747354 where: bonds (distance) C4'-P energy: -66.693 bonds (distance) P-C4' energy: -73.921 flat angles C4'-P-C4' energy: -71.265 flat angles P-C4'-P energy: -49.441 tors. eta vs tors. theta energy: -84.428 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: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -951.365714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.365714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.130913 (E_RNA) where: Base-Base interactions energy: -655.812 where: short stacking energy: -290.094 Base-Backbone interact. energy: -3.315 local terms energy: -299.003708 where: bonds (distance) C4'-P energy: -54.785 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -71.353 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -81.295 Dist. restrs. and SS energy: 6.765 (S_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: 12 Temperature: 1.100000 Total energy: -908.718409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.718409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.096439 (E_RNA) where: Base-Base interactions energy: -628.100 where: short stacking energy: -271.550 Base-Backbone interact. energy: -2.359 local terms energy: -279.637691 where: bonds (distance) C4'-P energy: -51.182 bonds (distance) P-C4' energy: -58.192 flat angles C4'-P-C4' energy: -67.988 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -69.529 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: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -885.652253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.652253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.770129 (E_RNA) where: Base-Base interactions energy: -596.187 where: short stacking energy: -260.366 Base-Backbone interact. energy: -1.042 local terms energy: -293.541052 where: bonds (distance) C4'-P energy: -64.848 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -64.169 flat angles P-C4'-P energy: -52.448 tors. eta vs tors. theta energy: -63.199 Dist. restrs. and SS energy: 5.118 (S_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: 12 Temperature: 1.200000 Total energy: -888.799126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.799126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.507550 (E_RNA) where: Base-Base interactions energy: -600.427 where: short stacking energy: -278.299 Base-Backbone interact. energy: 0.877 local terms energy: -289.956830 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -65.307 flat angles P-C4'-P energy: -43.194 tors. eta vs tors. theta energy: -77.078 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: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -783.934564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.934564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.093024 (E_RNA) where: Base-Base interactions energy: -536.467 where: short stacking energy: -243.616 Base-Backbone interact. energy: 2.608 local terms energy: -253.233941 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -62.221 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -63.302 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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -788.171252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.171252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.202628 (E_RNA) where: Base-Base interactions energy: -533.248 where: short stacking energy: -222.998 Base-Backbone interact. energy: -0.660 local terms energy: -256.293781 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -58.631 flat angles C4'-P-C4' energy: -64.707 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 2.031 (S_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: -753.769325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.769325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.099976 (E_RNA) where: Base-Base interactions energy: -528.838 where: short stacking energy: -222.302 Base-Backbone interact. energy: 1.178 local terms energy: -227.440007 where: bonds (distance) C4'-P energy: -54.781 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -56.780 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: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1069.895340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.895340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.832389 (E_RNA) where: Base-Base interactions energy: -737.715 where: short stacking energy: -307.345 Base-Backbone interact. energy: 1.483 local terms energy: -334.600767 where: bonds (distance) C4'-P energy: -61.446 bonds (distance) P-C4' energy: -64.811 flat angles C4'-P-C4' energy: -70.278 flat angles P-C4'-P energy: -46.935 tors. eta vs tors. theta energy: -91.130 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: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1039.912472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.912472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.156546 (E_RNA) where: Base-Base interactions energy: -727.308 where: short stacking energy: -321.028 Base-Backbone interact. energy: 0.493 local terms energy: -325.342113 where: bonds (distance) C4'-P energy: -56.729 bonds (distance) P-C4' energy: -65.580 flat angles C4'-P-C4' energy: -72.313 flat angles P-C4'-P energy: -46.611 tors. eta vs tors. theta energy: -84.110 Dist. restrs. and SS energy: 12.244 (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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -981.208140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.208140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.925665 (E_RNA) where: Base-Base interactions energy: -658.153 where: short stacking energy: -287.164 Base-Backbone interact. energy: 5.523 local terms energy: -330.295713 where: bonds (distance) C4'-P energy: -60.111 bonds (distance) P-C4' energy: -72.708 flat angles C4'-P-C4' energy: -71.187 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -78.169 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: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -967.506718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.506718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.795138 (E_RNA) where: Base-Base interactions energy: -653.757 where: short stacking energy: -283.604 Base-Backbone interact. energy: -0.774 local terms energy: -315.264509 where: bonds (distance) C4'-P energy: -56.392 bonds (distance) P-C4' energy: -59.994 flat angles C4'-P-C4' energy: -63.302 flat angles P-C4'-P energy: -48.072 tors. eta vs tors. theta energy: -87.504 Dist. restrs. and SS energy: 2.288 (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: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -927.806336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.806336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.164027 (E_RNA) where: Base-Base interactions energy: -645.858 where: short stacking energy: -256.172 Base-Backbone interact. energy: -0.740 local terms energy: -297.565807 where: bonds (distance) C4'-P energy: -67.624 bonds (distance) P-C4' energy: -59.963 flat angles C4'-P-C4' energy: -58.951 flat angles P-C4'-P energy: -40.921 tors. eta vs tors. theta energy: -70.107 Dist. restrs. and SS energy: 16.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -899.883688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.883688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.799808 (E_RNA) where: Base-Base interactions energy: -593.547 where: short stacking energy: -247.670 Base-Backbone interact. energy: 2.558 local terms energy: -309.810157 where: bonds (distance) C4'-P energy: -54.563 bonds (distance) P-C4' energy: -67.740 flat angles C4'-P-C4' energy: -58.196 flat angles P-C4'-P energy: -50.395 tors. eta vs tors. theta energy: -78.916 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: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -861.704455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.704455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.305813 (E_RNA) where: Base-Base interactions energy: -590.865 where: short stacking energy: -259.895 Base-Backbone interact. energy: 0.231 local terms energy: -276.671264 where: bonds (distance) C4'-P energy: -57.011 bonds (distance) P-C4' energy: -54.532 flat angles C4'-P-C4' energy: -58.894 flat angles P-C4'-P energy: -41.461 tors. eta vs tors. theta energy: -64.773 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -827.349965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.349965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.914993 (E_RNA) where: Base-Base interactions energy: -575.111 where: short stacking energy: -252.736 Base-Backbone interact. energy: -1.040 local terms energy: -252.763730 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -57.135 flat angles C4'-P-C4' energy: -55.537 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -58.564 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: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -755.333512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.333512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.644698 (E_RNA) where: Base-Base interactions energy: -522.357 where: short stacking energy: -227.163 Base-Backbone interact. energy: -0.631 local terms energy: -234.657282 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -65.325 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -61.872 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: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -777.499134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.499134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.769495 (E_RNA) where: Base-Base interactions energy: -520.412 where: short stacking energy: -221.918 Base-Backbone interact. energy: -1.250 local terms energy: -261.106827 where: bonds (distance) C4'-P energy: -63.068 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -63.830 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -54.174 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1097.162915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.162915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.092565 (E_RNA) where: Base-Base interactions energy: -735.735 where: short stacking energy: -326.146 Base-Backbone interact. energy: -0.912 local terms energy: -361.446003 where: bonds (distance) C4'-P energy: -64.155 bonds (distance) P-C4' energy: -69.170 flat angles C4'-P-C4' energy: -75.345 flat angles P-C4'-P energy: -47.910 tors. eta vs tors. theta energy: -104.867 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: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1020.537814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.537814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.138624 (E_RNA) where: Base-Base interactions energy: -700.157 where: short stacking energy: -313.788 Base-Backbone interact. energy: -1.023 local terms energy: -325.958492 where: bonds (distance) C4'-P energy: -53.798 bonds (distance) P-C4' energy: -60.042 flat angles C4'-P-C4' energy: -77.317 flat angles P-C4'-P energy: -47.371 tors. eta vs tors. theta energy: -87.431 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: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1016.993933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.993933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.763084 (E_RNA) where: Base-Base interactions energy: -696.798 where: short stacking energy: -300.089 Base-Backbone interact. energy: -0.152 local terms energy: -321.812364 where: bonds (distance) C4'-P energy: -53.741 bonds (distance) P-C4' energy: -63.262 flat angles C4'-P-C4' energy: -70.956 flat angles P-C4'-P energy: -48.603 tors. eta vs tors. theta energy: -85.250 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: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -941.182975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.182975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.298104 (E_RNA) where: Base-Base interactions energy: -633.995 where: short stacking energy: -274.276 Base-Backbone interact. energy: 0.350 local terms energy: -309.653759 where: bonds (distance) C4'-P energy: -61.276 bonds (distance) P-C4' energy: -57.845 flat angles C4'-P-C4' energy: -67.339 flat angles P-C4'-P energy: -42.617 tors. eta vs tors. theta energy: -80.577 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. 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: -925.881520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.881520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.925093 (E_RNA) where: Base-Base interactions energy: -623.642 where: short stacking energy: -274.755 Base-Backbone interact. energy: -0.833 local terms energy: -304.449446 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -68.409 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -47.731 tors. eta vs tors. theta energy: -75.303 Dist. restrs. and SS energy: 3.044 (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: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -863.803369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.803369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.666268 (E_RNA) where: Base-Base interactions energy: -589.549 where: short stacking energy: -255.095 Base-Backbone interact. energy: -1.535 local terms energy: -277.581981 where: bonds (distance) C4'-P energy: -55.690 bonds (distance) P-C4' energy: -57.630 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -43.463 tors. eta vs tors. theta energy: -61.178 Dist. restrs. and SS energy: 4.863 (S_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: -855.055528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.055528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.470173 (E_RNA) where: Base-Base interactions energy: -560.205 where: short stacking energy: -238.215 Base-Backbone interact. energy: -0.439 local terms energy: -297.826136 where: bonds (distance) C4'-P energy: -60.596 bonds (distance) P-C4' energy: -59.351 flat angles C4'-P-C4' energy: -68.337 flat angles P-C4'-P energy: -46.766 tors. eta vs tors. theta energy: -62.775 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -822.877159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.877159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.058676 (E_RNA) where: Base-Base interactions energy: -558.409 where: short stacking energy: -240.520 Base-Backbone interact. energy: -0.576 local terms energy: -266.073633 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -67.891 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -59.997 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: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -775.005194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.005194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.344763 (E_RNA) where: Base-Base interactions energy: -524.824 where: short stacking energy: -228.406 Base-Backbone interact. energy: 1.227 local terms energy: -253.748067 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -60.953 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -60.335 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -780.645961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.645961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.557005 (E_RNA) where: Base-Base interactions energy: -526.367 where: short stacking energy: -240.492 Base-Backbone interact. energy: -1.457 local terms energy: -253.733082 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -53.513 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -65.341 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: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1100.858335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.858335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.313826 (E_RNA) where: Base-Base interactions energy: -750.717 where: short stacking energy: -342.267 Base-Backbone interact. energy: 0.186 local terms energy: -350.782374 where: bonds (distance) C4'-P energy: -67.046 bonds (distance) P-C4' energy: -63.760 flat angles C4'-P-C4' energy: -71.918 flat angles P-C4'-P energy: -53.050 tors. eta vs tors. theta energy: -95.009 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: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1009.703198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.703198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.816101 (E_RNA) where: Base-Base interactions energy: -676.567 where: short stacking energy: -306.773 Base-Backbone interact. energy: -0.646 local terms energy: -338.603451 where: bonds (distance) C4'-P energy: -59.015 bonds (distance) P-C4' energy: -68.781 flat angles C4'-P-C4' energy: -75.064 flat angles P-C4'-P energy: -42.886 tors. eta vs tors. theta energy: -92.858 Dist. restrs. and SS energy: 6.113 (S_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: 15 Temperature: 1.000000 Total energy: -1020.686476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.686476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.590406 (E_RNA) where: Base-Base interactions energy: -697.388 where: short stacking energy: -323.815 Base-Backbone interact. energy: 0.074 local terms energy: -324.276148 where: bonds (distance) C4'-P energy: -57.442 bonds (distance) P-C4' energy: -56.713 flat angles C4'-P-C4' energy: -77.700 flat angles P-C4'-P energy: -43.610 tors. eta vs tors. theta energy: -88.811 Dist. restrs. and SS energy: 0.904 (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: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -968.174657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.174657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.584712 (E_RNA) where: Base-Base interactions energy: -651.354 where: short stacking energy: -283.538 Base-Backbone interact. energy: -1.559 local terms energy: -315.672164 where: bonds (distance) C4'-P energy: -59.047 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -71.178 flat angles P-C4'-P energy: -47.954 tors. eta vs tors. theta energy: -80.217 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: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -925.106285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.106285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.710060 (E_RNA) where: Base-Base interactions energy: -631.463 where: short stacking energy: -262.536 Base-Backbone interact. energy: -2.363 local terms energy: -291.883922 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -59.062 flat angles C4'-P-C4' energy: -62.848 flat angles P-C4'-P energy: -44.954 tors. eta vs tors. theta energy: -76.268 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: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -853.637715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.637715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.660754 (E_RNA) where: Base-Base interactions energy: -581.765 where: short stacking energy: -260.029 Base-Backbone interact. energy: -1.246 local terms energy: -275.649631 where: bonds (distance) C4'-P energy: -63.454 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -62.636 flat angles P-C4'-P energy: -42.436 tors. eta vs tors. theta energy: -64.567 Dist. restrs. and SS energy: 5.023 (S_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: -874.296847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.296847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.405247 (E_RNA) where: Base-Base interactions energy: -591.509 where: short stacking energy: -258.572 Base-Backbone interact. energy: -1.016 local terms energy: -285.880750 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -63.288 flat angles C4'-P-C4' energy: -60.239 flat angles P-C4'-P energy: -44.467 tors. eta vs tors. theta energy: -72.061 Dist. restrs. and SS energy: 4.108 (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: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -813.061520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.061520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.896655 (E_RNA) where: Base-Base interactions energy: -545.661 where: short stacking energy: -243.464 Base-Backbone interact. energy: 0.829 local terms energy: -270.064215 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -59.254 flat angles C4'-P-C4' energy: -56.617 flat angles P-C4'-P energy: -43.913 tors. eta vs tors. theta energy: -64.534 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: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -819.634493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.634493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.087327 (E_RNA) where: Base-Base interactions energy: -534.668 where: short stacking energy: -235.371 Base-Backbone interact. energy: -1.633 local terms energy: -283.785881 where: bonds (distance) C4'-P energy: -63.667 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -62.729 flat angles P-C4'-P energy: -43.153 tors. eta vs tors. theta energy: -69.342 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: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -773.676547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.676547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.666410 (E_RNA) where: Base-Base interactions energy: -541.211 where: short stacking energy: -232.590 Base-Backbone interact. energy: 2.392 local terms energy: -235.847014 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -62.845 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -46.425 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: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1086.405125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.405125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.662517 (E_RNA) where: Base-Base interactions energy: -726.808 where: short stacking energy: -320.318 Base-Backbone interact. energy: -4.635 local terms energy: -355.219085 where: bonds (distance) C4'-P energy: -67.343 bonds (distance) P-C4' energy: -71.655 flat angles C4'-P-C4' energy: -80.590 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -88.597 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1005.439905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.439905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.001503 (E_RNA) where: Base-Base interactions energy: -682.158 where: short stacking energy: -292.192 Base-Backbone interact. energy: -1.250 local terms energy: -327.593418 where: bonds (distance) C4'-P energy: -63.188 bonds (distance) P-C4' energy: -67.942 flat angles C4'-P-C4' energy: -71.334 flat angles P-C4'-P energy: -46.301 tors. eta vs tors. theta energy: -78.829 Dist. restrs. and SS energy: 5.562 (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: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1030.896033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.896033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.224674 (E_RNA) where: Base-Base interactions energy: -697.552 where: short stacking energy: -308.454 Base-Backbone interact. energy: -0.580 local terms energy: -333.093282 where: bonds (distance) C4'-P energy: -62.029 bonds (distance) P-C4' energy: -64.772 flat angles C4'-P-C4' energy: -73.723 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -90.178 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: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -968.515746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.515746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.819867 (E_RNA) where: Base-Base interactions energy: -655.955 where: short stacking energy: -287.756 Base-Backbone interact. energy: 0.395 local terms energy: -315.260808 where: bonds (distance) C4'-P energy: -58.397 bonds (distance) P-C4' energy: -64.926 flat angles C4'-P-C4' energy: -71.726 flat angles P-C4'-P energy: -40.921 tors. eta vs tors. theta energy: -79.292 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: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -894.474494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.474494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.581394 (E_RNA) where: Base-Base interactions energy: -603.978 where: short stacking energy: -265.950 Base-Backbone interact. energy: -1.792 local terms energy: -289.811476 where: bonds (distance) C4'-P energy: -63.391 bonds (distance) P-C4' energy: -60.019 flat angles C4'-P-C4' energy: -62.708 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -68.214 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -872.828213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.828213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.199973 (E_RNA) where: Base-Base interactions energy: -572.076 where: short stacking energy: -242.914 Base-Backbone interact. energy: -0.465 local terms energy: -301.658965 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -73.350 flat angles C4'-P-C4' energy: -65.941 flat angles P-C4'-P energy: -46.595 tors. eta vs tors. theta energy: -69.144 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: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -841.044763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.044763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.992550 (E_RNA) where: Base-Base interactions energy: -581.585 where: short stacking energy: -243.517 Base-Backbone interact. energy: -1.645 local terms energy: -259.762478 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -53.111 flat angles C4'-P-C4' energy: -61.353 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -60.733 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -804.776173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.776173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.285304 (E_RNA) where: Base-Base interactions energy: -531.865 where: short stacking energy: -243.927 Base-Backbone interact. energy: -0.912 local terms energy: -272.507628 where: bonds (distance) C4'-P energy: -49.080 bonds (distance) P-C4' energy: -55.635 flat angles C4'-P-C4' energy: -65.426 flat angles P-C4'-P energy: -44.609 tors. eta vs tors. theta energy: -57.758 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -797.257528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.257528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.177170 (E_RNA) where: Base-Base interactions energy: -528.450 where: short stacking energy: -215.689 Base-Backbone interact. energy: 1.633 local terms energy: -271.360273 where: bonds (distance) C4'-P energy: -55.551 bonds (distance) P-C4' energy: -54.177 flat angles C4'-P-C4' energy: -57.252 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -67.241 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: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -787.054563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.054563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.398173 (E_RNA) where: Base-Base interactions energy: -536.438 where: short stacking energy: -221.230 Base-Backbone interact. energy: -1.591 local terms energy: -250.368804 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -54.399 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: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1083.142717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.142717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.430136 (E_RNA) where: Base-Base interactions energy: -745.266 where: short stacking energy: -327.692 Base-Backbone interact. energy: -0.452 local terms energy: -337.711869 where: bonds (distance) C4'-P energy: -63.860 bonds (distance) P-C4' energy: -61.225 flat angles C4'-P-C4' energy: -70.008 flat angles P-C4'-P energy: -47.711 tors. eta vs tors. theta energy: -94.908 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: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1041.977997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.977997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.162357 (E_RNA) where: Base-Base interactions energy: -713.957 where: short stacking energy: -316.121 Base-Backbone interact. energy: 0.498 local terms energy: -328.703155 where: bonds (distance) C4'-P energy: -63.060 bonds (distance) P-C4' energy: -63.854 flat angles C4'-P-C4' energy: -63.859 flat angles P-C4'-P energy: -45.309 tors. eta vs tors. theta energy: -92.623 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1000.804863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.804863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.585960 (E_RNA) where: Base-Base interactions energy: -681.730 where: short stacking energy: -294.800 Base-Backbone interact. energy: -1.224 local terms energy: -323.632740 where: bonds (distance) C4'-P energy: -62.272 bonds (distance) P-C4' energy: -65.025 flat angles C4'-P-C4' energy: -69.682 flat angles P-C4'-P energy: -41.183 tors. eta vs tors. theta energy: -85.471 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: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -994.834817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.834817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.516155 (E_RNA) where: Base-Base interactions energy: -672.229 where: short stacking energy: -300.942 Base-Backbone interact. energy: -1.845 local terms energy: -321.442155 where: bonds (distance) C4'-P energy: -54.925 bonds (distance) P-C4' energy: -62.341 flat angles C4'-P-C4' energy: -67.043 flat angles P-C4'-P energy: -57.134 tors. eta vs tors. theta energy: -79.998 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: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -955.533968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.533968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.428635 (E_RNA) where: Base-Base interactions energy: -655.478 where: short stacking energy: -296.512 Base-Backbone interact. energy: -1.750 local terms energy: -299.200666 where: bonds (distance) C4'-P energy: -54.723 bonds (distance) P-C4' energy: -58.405 flat angles C4'-P-C4' energy: -58.366 flat angles P-C4'-P energy: -41.342 tors. eta vs tors. theta energy: -86.366 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: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -891.380907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.380907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.698253 (E_RNA) where: Base-Base interactions energy: -589.765 where: short stacking energy: -252.637 Base-Backbone interact. energy: -0.459 local terms energy: -302.474114 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -66.261 flat angles C4'-P-C4' energy: -65.549 flat angles P-C4'-P energy: -47.072 tors. eta vs tors. theta energy: -76.492 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: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -877.716048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.716048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.848877 (E_RNA) where: Base-Base interactions energy: -617.738 where: short stacking energy: -255.295 Base-Backbone interact. energy: 0.426 local terms energy: -261.537628 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -64.414 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -74.797 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: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -834.997028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.997028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.609957 (E_RNA) where: Base-Base interactions energy: -555.737 where: short stacking energy: -237.879 Base-Backbone interact. energy: -1.118 local terms energy: -278.755776 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -65.333 flat angles C4'-P-C4' energy: -60.955 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -67.678 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: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -822.934165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.934165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.455532 (E_RNA) where: Base-Base interactions energy: -557.173 where: short stacking energy: -248.974 Base-Backbone interact. energy: -1.792 local terms energy: -265.490547 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -72.213 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: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -769.210872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.210872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.449379 (E_RNA) where: Base-Base interactions energy: -517.446 where: short stacking energy: -203.352 Base-Backbone interact. energy: 0.915 local terms energy: -253.918015 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -55.350 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -61.334 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: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1083.463917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.463917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.712268 (E_RNA) where: Base-Base interactions energy: -747.342 where: short stacking energy: -338.070 Base-Backbone interact. energy: -0.535 local terms energy: -335.834662 where: bonds (distance) C4'-P energy: -54.961 bonds (distance) P-C4' energy: -68.986 flat angles C4'-P-C4' energy: -67.719 flat angles P-C4'-P energy: -47.342 tors. eta vs tors. theta energy: -96.825 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: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1035.231585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.231585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.520040 (E_RNA) where: Base-Base interactions energy: -695.101 where: short stacking energy: -331.645 Base-Backbone interact. energy: -0.516 local terms energy: -339.903515 where: bonds (distance) C4'-P energy: -58.721 bonds (distance) P-C4' energy: -72.798 flat angles C4'-P-C4' energy: -70.957 flat angles P-C4'-P energy: -53.160 tors. eta vs tors. theta energy: -84.268 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: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1014.593904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.593904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.495194 (E_RNA) where: Base-Base interactions energy: -705.567 where: short stacking energy: -297.788 Base-Backbone interact. energy: -1.531 local terms energy: -313.397532 where: bonds (distance) C4'-P energy: -58.117 bonds (distance) P-C4' energy: -62.107 flat angles C4'-P-C4' energy: -66.267 flat angles P-C4'-P energy: -53.369 tors. eta vs tors. theta energy: -73.537 Dist. restrs. and SS energy: 5.901 (S_DIST_RNA) chem. 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: -956.255380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.255380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.515117 (E_RNA) where: Base-Base interactions energy: -654.688 where: short stacking energy: -278.642 Base-Backbone interact. energy: 2.508 local terms energy: -307.334962 where: bonds (distance) C4'-P energy: -60.490 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -70.503 flat angles P-C4'-P energy: -47.303 tors. eta vs tors. theta energy: -82.077 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: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -922.479612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.479612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.188047 (E_RNA) where: Base-Base interactions energy: -623.416 where: short stacking energy: -284.042 Base-Backbone interact. energy: -0.049 local terms energy: -299.723804 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -68.606 flat angles P-C4'-P energy: -47.309 tors. eta vs tors. theta energy: -78.888 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: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -881.650756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.650756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.290646 (E_RNA) where: Base-Base interactions energy: -602.019 where: short stacking energy: -258.520 Base-Backbone interact. energy: 2.173 local terms energy: -282.444238 where: bonds (distance) C4'-P energy: -58.646 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -58.729 flat angles P-C4'-P energy: -44.421 tors. eta vs tors. theta energy: -72.726 Dist. restrs. and SS energy: 0.640 (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: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -830.631841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.631841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.619204 (E_RNA) where: Base-Base interactions energy: -544.080 where: short stacking energy: -234.645 Base-Backbone interact. energy: -0.367 local terms energy: -287.171364 where: bonds (distance) C4'-P energy: -59.379 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -70.665 flat angles P-C4'-P energy: -38.676 tors. eta vs tors. theta energy: -65.592 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: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -786.538691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.538691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.277741 (E_RNA) where: Base-Base interactions energy: -533.484 where: short stacking energy: -221.756 Base-Backbone interact. energy: 0.381 local terms energy: -254.174762 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -68.156 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -786.025040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.025040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.288589 (E_RNA) where: Base-Base interactions energy: -539.319 where: short stacking energy: -223.643 Base-Backbone interact. energy: -1.200 local terms energy: -246.769659 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -57.859 flat angles P-C4'-P energy: -45.411 tors. eta vs tors. theta energy: -50.128 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: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -777.525632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.525632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.331946 (E_RNA) where: Base-Base interactions energy: -520.674 where: short stacking energy: -203.449 Base-Backbone interact. energy: 0.217 local terms energy: -258.875673 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -57.150 flat angles C4'-P-C4' energy: -60.228 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -66.643 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1086.996461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.996461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.281305 (E_RNA) where: Base-Base interactions energy: -740.935 where: short stacking energy: -332.252 Base-Backbone interact. energy: -0.204 local terms energy: -346.142443 where: bonds (distance) C4'-P energy: -66.890 bonds (distance) P-C4' energy: -59.749 flat angles C4'-P-C4' energy: -76.343 flat angles P-C4'-P energy: -48.171 tors. eta vs tors. theta energy: -94.990 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: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1055.118258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.118258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.595437 (E_RNA) where: Base-Base interactions energy: -717.282 where: short stacking energy: -297.498 Base-Backbone interact. energy: -1.176 local terms energy: -337.137073 where: bonds (distance) C4'-P energy: -62.630 bonds (distance) P-C4' energy: -69.548 flat angles C4'-P-C4' energy: -72.256 flat angles P-C4'-P energy: -42.569 tors. eta vs tors. theta energy: -90.134 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: 19 Temperature: 1.000000 Total energy: -1034.373480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.373480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.723651 (E_RNA) where: Base-Base interactions energy: -690.880 where: short stacking energy: -316.027 Base-Backbone interact. energy: -0.847 local terms energy: -345.996678 where: bonds (distance) C4'-P energy: -57.302 bonds (distance) P-C4' energy: -66.127 flat angles C4'-P-C4' energy: -75.113 flat angles P-C4'-P energy: -51.544 tors. eta vs tors. theta energy: -95.911 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: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -970.621671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.621671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.638390 (E_RNA) where: Base-Base interactions energy: -666.631 where: short stacking energy: -289.154 Base-Backbone interact. energy: -0.334 local terms energy: -307.673155 where: bonds (distance) C4'-P energy: -64.176 bonds (distance) P-C4' energy: -62.900 flat angles C4'-P-C4' energy: -54.605 flat angles P-C4'-P energy: -43.564 tors. eta vs tors. theta energy: -82.428 Dist. restrs. and SS energy: 4.017 (S_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: 19 Temperature: 1.100000 Total energy: -891.258924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.258924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.990647 (E_RNA) where: Base-Base interactions energy: -586.592 where: short stacking energy: -258.156 Base-Backbone interact. energy: -1.950 local terms energy: -303.448625 where: bonds (distance) C4'-P energy: -55.084 bonds (distance) P-C4' energy: -65.368 flat angles C4'-P-C4' energy: -60.553 flat angles P-C4'-P energy: -56.877 tors. eta vs tors. theta energy: -65.566 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: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -891.396147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.396147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.953108 (E_RNA) where: Base-Base interactions energy: -601.514 where: short stacking energy: -265.350 Base-Backbone interact. energy: 0.909 local terms energy: -291.348202 where: bonds (distance) C4'-P energy: -56.914 bonds (distance) P-C4' energy: -64.096 flat angles C4'-P-C4' energy: -58.796 flat angles P-C4'-P energy: -38.356 tors. eta vs tors. theta energy: -73.186 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: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -836.948281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.948281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.552452 (E_RNA) where: Base-Base interactions energy: -579.363 where: short stacking energy: -259.912 Base-Backbone interact. energy: -0.965 local terms energy: -257.225069 where: bonds (distance) C4'-P energy: -61.382 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -61.893 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -69.312 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: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -813.253132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.253132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.823780 (E_RNA) where: Base-Base interactions energy: -552.752 where: short stacking energy: -235.429 Base-Backbone interact. energy: -0.377 local terms energy: -260.694386 where: bonds (distance) C4'-P energy: -55.177 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -45.368 tors. eta vs tors. theta energy: -61.552 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: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -780.904435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.904435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.602597 (E_RNA) where: Base-Base interactions energy: -526.497 where: short stacking energy: -217.770 Base-Backbone interact. energy: -0.683 local terms energy: -255.422750 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -57.651 flat angles C4'-P-C4' energy: -55.921 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -59.221 Dist. restrs. and SS energy: 1.698 (S_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: -764.176534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.176534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.109588 (E_RNA) where: Base-Base interactions energy: -516.576 where: short stacking energy: -228.979 Base-Backbone interact. energy: -1.439 local terms energy: -247.094817 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -66.034 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -62.092 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: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1103.347794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.347794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.628745 (E_RNA) where: Base-Base interactions energy: -766.636 where: short stacking energy: -340.233 Base-Backbone interact. energy: -1.185 local terms energy: -335.807196 where: bonds (distance) C4'-P energy: -59.089 bonds (distance) P-C4' energy: -64.042 flat angles C4'-P-C4' energy: -71.599 flat angles P-C4'-P energy: -46.906 tors. eta vs tors. theta energy: -94.171 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: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1039.543369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.543369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.089934 (E_RNA) where: Base-Base interactions energy: -703.905 where: short stacking energy: -313.782 Base-Backbone interact. energy: 2.179 local terms energy: -338.363683 where: bonds (distance) C4'-P energy: -68.540 bonds (distance) P-C4' energy: -60.845 flat angles C4'-P-C4' energy: -73.639 flat angles P-C4'-P energy: -49.076 tors. eta vs tors. theta energy: -86.264 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: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1014.339365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.339365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.026408 (E_RNA) where: Base-Base interactions energy: -698.160 where: short stacking energy: -290.715 Base-Backbone interact. energy: -0.863 local terms energy: -318.003101 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -66.036 flat angles C4'-P-C4' energy: -74.361 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -89.352 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: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -958.437061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.437061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.236445 (E_RNA) where: Base-Base interactions energy: -651.738 where: short stacking energy: -292.852 Base-Backbone interact. energy: -0.058 local terms energy: -313.439698 where: bonds (distance) C4'-P energy: -59.979 bonds (distance) P-C4' energy: -60.394 flat angles C4'-P-C4' energy: -62.349 flat angles P-C4'-P energy: -44.872 tors. eta vs tors. theta energy: -85.846 Dist. restrs. and SS energy: 6.799 (S_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: 20 Temperature: 1.100000 Total energy: -922.480180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.480180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.330779 (E_RNA) where: Base-Base interactions energy: -610.803 where: short stacking energy: -274.647 Base-Backbone interact. energy: -1.480 local terms energy: -311.047645 where: bonds (distance) C4'-P energy: -66.752 bonds (distance) P-C4' energy: -65.027 flat angles C4'-P-C4' energy: -65.167 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -75.257 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -869.171915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.171915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.837258 (E_RNA) where: Base-Base interactions energy: -599.303 where: short stacking energy: -275.483 Base-Backbone interact. energy: -0.661 local terms energy: -269.873501 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -59.919 flat angles P-C4'-P energy: -42.136 tors. eta vs tors. theta energy: -75.354 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: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -841.951543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.951543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.255858 (E_RNA) where: Base-Base interactions energy: -580.357 where: short stacking energy: -258.110 Base-Backbone interact. energy: -2.555 local terms energy: -263.344750 where: bonds (distance) C4'-P energy: -58.841 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -60.705 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -66.342 Dist. restrs. and SS energy: 4.304 (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: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -838.804281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.804281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.133128 (E_RNA) where: Base-Base interactions energy: -590.391 where: short stacking energy: -266.101 Base-Backbone interact. energy: -2.948 local terms energy: -246.794222 where: bonds (distance) C4'-P energy: -52.715 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -63.995 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: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -817.462824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.462824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.785309 (E_RNA) where: Base-Base interactions energy: -573.916 where: short stacking energy: -248.335 Base-Backbone interact. energy: -0.814 local terms energy: -244.054676 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -57.288 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -69.408 Dist. restrs. and SS energy: 1.322 (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: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -730.018647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.018647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.739090 (E_RNA) where: Base-Base interactions energy: -496.139 where: short stacking energy: -206.619 Base-Backbone interact. energy: 0.819 local terms energy: -239.418872 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -58.659 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 4.720 (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: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1080.871546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.871546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.275820 (E_RNA) where: Base-Base interactions energy: -741.655 where: short stacking energy: -340.654 Base-Backbone interact. energy: -0.636 local terms energy: -338.984839 where: bonds (distance) C4'-P energy: -66.197 bonds (distance) P-C4' energy: -58.732 flat angles C4'-P-C4' energy: -76.580 flat angles P-C4'-P energy: -43.044 tors. eta vs tors. theta energy: -94.432 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: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1070.245297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.245297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.632094 (E_RNA) where: Base-Base interactions energy: -728.422 where: short stacking energy: -325.373 Base-Backbone interact. energy: -0.739 local terms energy: -344.471192 where: bonds (distance) C4'-P energy: -58.297 bonds (distance) P-C4' energy: -68.715 flat angles C4'-P-C4' energy: -77.224 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -99.144 Dist. restrs. and SS energy: 3.387 (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: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1019.531802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.531802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.217287 (E_RNA) where: Base-Base interactions energy: -683.407 where: short stacking energy: -295.874 Base-Backbone interact. energy: -0.840 local terms energy: -335.970623 where: bonds (distance) C4'-P energy: -60.543 bonds (distance) P-C4' energy: -66.688 flat angles C4'-P-C4' energy: -77.558 flat angles P-C4'-P energy: -43.897 tors. eta vs tors. theta energy: -87.285 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: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -939.380402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.380402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.927238 (E_RNA) where: Base-Base interactions energy: -628.790 where: short stacking energy: -279.879 Base-Backbone interact. energy: -1.577 local terms energy: -309.560216 where: bonds (distance) C4'-P energy: -54.697 bonds (distance) P-C4' energy: -63.792 flat angles C4'-P-C4' energy: -73.928 flat angles P-C4'-P energy: -41.481 tors. eta vs tors. theta energy: -75.663 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: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -935.282911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.282911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.257549 (E_RNA) where: Base-Base interactions energy: -638.171 where: short stacking energy: -275.064 Base-Backbone interact. energy: -1.145 local terms energy: -296.941737 where: bonds (distance) C4'-P energy: -55.291 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -69.233 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -76.445 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: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -876.964441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.964441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.297631 (E_RNA) where: Base-Base interactions energy: -605.268 where: short stacking energy: -266.435 Base-Backbone interact. energy: -1.406 local terms energy: -272.623138 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -54.550 flat angles C4'-P-C4' energy: -55.220 flat angles P-C4'-P energy: -44.358 tors. eta vs tors. theta energy: -67.250 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -856.824200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.824200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.156671 (E_RNA) where: Base-Base interactions energy: -611.605 where: short stacking energy: -254.680 Base-Backbone interact. energy: -0.616 local terms energy: -246.935337 where: bonds (distance) C4'-P energy: -53.832 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -65.394 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: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -850.902276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.902276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.222749 (E_RNA) where: Base-Base interactions energy: -569.533 where: short stacking energy: -243.362 Base-Backbone interact. energy: 0.277 local terms energy: -283.967062 where: bonds (distance) C4'-P energy: -63.871 bonds (distance) P-C4' energy: -51.731 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -44.484 tors. eta vs tors. theta energy: -71.172 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -777.355653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.355653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.155851 (E_RNA) where: Base-Base interactions energy: -539.792 where: short stacking energy: -227.719 Base-Backbone interact. energy: -1.804 local terms energy: -236.559243 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -58.206 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -59.320 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -752.088569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.088569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.804855 (E_RNA) where: Base-Base interactions energy: -512.331 where: short stacking energy: -211.849 Base-Backbone interact. energy: 3.656 local terms energy: -244.129662 where: bonds (distance) C4'-P energy: -58.414 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -53.565 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: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1095.866518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.866518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.424067 (E_RNA) where: Base-Base interactions energy: -742.790 where: short stacking energy: -350.312 Base-Backbone interact. energy: -1.248 local terms energy: -352.386419 where: bonds (distance) C4'-P energy: -65.954 bonds (distance) P-C4' energy: -67.893 flat angles C4'-P-C4' energy: -69.078 flat angles P-C4'-P energy: -53.843 tors. eta vs tors. theta energy: -95.618 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: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1046.499813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.499813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.935712 (E_RNA) where: Base-Base interactions energy: -712.720 where: short stacking energy: -303.692 Base-Backbone interact. energy: -0.234 local terms energy: -336.981670 where: bonds (distance) C4'-P energy: -68.192 bonds (distance) P-C4' energy: -69.440 flat angles C4'-P-C4' energy: -68.710 flat angles P-C4'-P energy: -45.910 tors. eta vs tors. theta energy: -84.729 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: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1000.542572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.542572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.674654 (E_RNA) where: Base-Base interactions energy: -678.237 where: short stacking energy: -307.004 Base-Backbone interact. energy: -0.180 local terms energy: -323.258533 where: bonds (distance) C4'-P energy: -64.711 bonds (distance) P-C4' energy: -69.325 flat angles C4'-P-C4' energy: -67.894 flat angles P-C4'-P energy: -42.478 tors. eta vs tors. theta energy: -78.850 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: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -952.815337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.815337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.478072 (E_RNA) where: Base-Base interactions energy: -657.451 where: short stacking energy: -299.453 Base-Backbone interact. energy: -2.688 local terms energy: -293.339519 where: bonds (distance) C4'-P energy: -54.625 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -71.152 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -79.077 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: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -926.583983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.583983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.607410 (E_RNA) where: Base-Base interactions energy: -624.655 where: short stacking energy: -272.198 Base-Backbone interact. energy: -0.603 local terms energy: -302.350310 where: bonds (distance) C4'-P energy: -64.386 bonds (distance) P-C4' energy: -61.613 flat angles C4'-P-C4' energy: -64.110 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -75.298 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: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -908.949814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.949814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.603332 (E_RNA) where: Base-Base interactions energy: -628.615 where: short stacking energy: -283.920 Base-Backbone interact. energy: 1.667 local terms energy: -282.655637 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -56.350 flat angles C4'-P-C4' energy: -63.324 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -80.253 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: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -857.313651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.313651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.857344 (E_RNA) where: Base-Base interactions energy: -566.196 where: short stacking energy: -256.782 Base-Backbone interact. energy: -1.478 local terms energy: -291.182985 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -58.741 flat angles C4'-P-C4' energy: -64.172 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -66.040 Dist. restrs. and SS energy: 1.544 (S_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: 22 Temperature: 1.250000 Total energy: -826.966874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.966874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.392714 (E_RNA) where: Base-Base interactions energy: -576.865 where: short stacking energy: -248.788 Base-Backbone interact. energy: 0.891 local terms energy: -251.419162 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -59.479 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -55.819 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: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -824.312139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.312139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.806573 (E_RNA) where: Base-Base interactions energy: -559.527 where: short stacking energy: -230.116 Base-Backbone interact. energy: -0.461 local terms energy: -266.818756 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -64.110 flat angles C4'-P-C4' energy: -55.843 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -67.257 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -747.383054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.383054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.770078 (E_RNA) where: Base-Base interactions energy: -502.207 where: short stacking energy: -211.638 Base-Backbone interact. energy: -0.173 local terms energy: -246.389753 where: bonds (distance) C4'-P energy: -55.326 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -58.772 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -49.906 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: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1102.232872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.232872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.702172 (E_RNA) where: Base-Base interactions energy: -738.457 where: short stacking energy: -339.999 Base-Backbone interact. energy: -0.883 local terms energy: -363.362160 where: bonds (distance) C4'-P energy: -61.274 bonds (distance) P-C4' energy: -75.108 flat angles C4'-P-C4' energy: -75.646 flat angles P-C4'-P energy: -55.163 tors. eta vs tors. theta energy: -96.172 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: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1054.963049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.963049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.731404 (E_RNA) where: Base-Base interactions energy: -718.786 where: short stacking energy: -334.197 Base-Backbone interact. energy: 0.809 local terms energy: -340.753963 where: bonds (distance) C4'-P energy: -63.316 bonds (distance) P-C4' energy: -64.485 flat angles C4'-P-C4' energy: -65.393 flat angles P-C4'-P energy: -53.154 tors. eta vs tors. theta energy: -94.406 Dist. restrs. and SS energy: 3.768 (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: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -990.346846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.346846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.757814 (E_RNA) where: Base-Base interactions energy: -669.142 where: short stacking energy: -298.087 Base-Backbone interact. energy: 0.577 local terms energy: -322.192545 where: bonds (distance) C4'-P energy: -67.477 bonds (distance) P-C4' energy: -58.454 flat angles C4'-P-C4' energy: -69.802 flat angles P-C4'-P energy: -45.899 tors. eta vs tors. theta energy: -80.560 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: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -968.889081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.889081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.111884 (E_RNA) where: Base-Base interactions energy: -629.520 where: short stacking energy: -278.647 Base-Backbone interact. energy: -0.994 local terms energy: -338.598153 where: bonds (distance) C4'-P energy: -59.338 bonds (distance) P-C4' energy: -67.531 flat angles C4'-P-C4' energy: -75.173 flat angles P-C4'-P energy: -57.680 tors. eta vs tors. theta energy: -78.876 Dist. restrs. and SS energy: 0.223 (S_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: 23 Temperature: 1.100000 Total energy: -924.493785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.493785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.868613 (E_RNA) where: Base-Base interactions energy: -624.128 where: short stacking energy: -256.833 Base-Backbone interact. energy: -1.591 local terms energy: -299.150394 where: bonds (distance) C4'-P energy: -59.874 bonds (distance) P-C4' energy: -66.304 flat angles C4'-P-C4' energy: -56.005 flat angles P-C4'-P energy: -48.008 tors. eta vs tors. theta energy: -68.959 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: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -888.272073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.272073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.548190 (E_RNA) where: Base-Base interactions energy: -588.368 where: short stacking energy: -264.302 Base-Backbone interact. energy: -1.163 local terms energy: -299.017388 where: bonds (distance) C4'-P energy: -54.542 bonds (distance) P-C4' energy: -57.353 flat angles C4'-P-C4' energy: -69.468 flat angles P-C4'-P energy: -52.917 tors. eta vs tors. theta energy: -64.738 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -851.855363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.855363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.968440 (E_RNA) where: Base-Base interactions energy: -565.131 where: short stacking energy: -236.235 Base-Backbone interact. energy: -0.598 local terms energy: -287.238586 where: bonds (distance) C4'-P energy: -60.931 bonds (distance) P-C4' energy: -59.447 flat angles C4'-P-C4' energy: -59.260 flat angles P-C4'-P energy: -42.894 tors. eta vs tors. theta energy: -64.707 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. 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: -833.926782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.926782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.054112 (E_RNA) where: Base-Base interactions energy: -568.490 where: short stacking energy: -217.060 Base-Backbone interact. energy: -1.041 local terms energy: -265.523019 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -53.556 flat angles C4'-P-C4' energy: -57.285 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -56.285 Dist. restrs. and SS energy: 1.127 (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: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -777.671486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.671486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.501337 (E_RNA) where: Base-Base interactions energy: -525.366 where: short stacking energy: -218.771 Base-Backbone interact. energy: 0.051 local terms energy: -253.186567 where: bonds (distance) C4'-P energy: -58.879 bonds (distance) P-C4' energy: -58.310 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -59.118 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: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -726.473957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.473957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.404113 (E_RNA) where: Base-Base interactions energy: -480.986 where: short stacking energy: -204.040 Base-Backbone interact. energy: -1.643 local terms energy: -245.775006 where: bonds (distance) C4'-P energy: -57.902 bonds (distance) P-C4' energy: -59.002 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -52.900 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: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1092.839894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.839894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.385766 (E_RNA) where: Base-Base interactions energy: -738.914 where: short stacking energy: -329.138 Base-Backbone interact. energy: -1.281 local terms energy: -353.191102 where: bonds (distance) C4'-P energy: -68.713 bonds (distance) P-C4' energy: -67.603 flat angles C4'-P-C4' energy: -70.440 flat angles P-C4'-P energy: -51.229 tors. eta vs tors. theta energy: -95.207 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: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1052.931921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.931921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.213648 (E_RNA) where: Base-Base interactions energy: -712.135 where: short stacking energy: -320.406 Base-Backbone interact. energy: 0.871 local terms energy: -344.949589 where: bonds (distance) C4'-P energy: -61.704 bonds (distance) P-C4' energy: -69.593 flat angles C4'-P-C4' energy: -70.496 flat angles P-C4'-P energy: -47.576 tors. eta vs tors. theta energy: -95.580 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: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -998.171601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.171601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.156468 (E_RNA) where: Base-Base interactions energy: -671.350 where: short stacking energy: -302.864 Base-Backbone interact. energy: -0.635 local terms energy: -328.171750 where: bonds (distance) C4'-P energy: -57.026 bonds (distance) P-C4' energy: -57.822 flat angles C4'-P-C4' energy: -70.917 flat angles P-C4'-P energy: -51.211 tors. eta vs tors. theta energy: -91.196 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: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -975.608559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.608559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.793052 (E_RNA) where: Base-Base interactions energy: -660.207 where: short stacking energy: -283.216 Base-Backbone interact. energy: -0.346 local terms energy: -317.240593 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -69.035 flat angles C4'-P-C4' energy: -63.147 flat angles P-C4'-P energy: -48.157 tors. eta vs tors. theta energy: -86.587 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: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -907.785360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.785360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.838139 (E_RNA) where: Base-Base interactions energy: -613.810 where: short stacking energy: -259.003 Base-Backbone interact. energy: -0.291 local terms energy: -295.737561 where: bonds (distance) C4'-P energy: -57.317 bonds (distance) P-C4' energy: -54.567 flat angles C4'-P-C4' energy: -69.642 flat angles P-C4'-P energy: -44.733 tors. eta vs tors. theta energy: -69.479 Dist. restrs. and SS energy: 2.053 (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: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -863.767020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.767020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.750562 (E_RNA) where: Base-Base interactions energy: -601.397 where: short stacking energy: -249.329 Base-Backbone interact. energy: -2.975 local terms energy: -260.379041 where: bonds (distance) C4'-P energy: -53.779 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -59.923 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -65.626 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: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -835.279262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.279262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.714871 (E_RNA) where: Base-Base interactions energy: -550.614 where: short stacking energy: -244.894 Base-Backbone interact. energy: 0.844 local terms energy: -286.945053 where: bonds (distance) C4'-P energy: -55.387 bonds (distance) P-C4' energy: -64.229 flat angles C4'-P-C4' energy: -59.620 flat angles P-C4'-P energy: -45.001 tors. eta vs tors. theta energy: -62.707 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: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -810.351997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.351997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.754166 (E_RNA) where: Base-Base interactions energy: -551.969 where: short stacking energy: -247.056 Base-Backbone interact. energy: -0.291 local terms energy: -259.493520 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -75.733 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -64.532 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -770.852515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.852515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.900133 (E_RNA) where: Base-Base interactions energy: -512.252 where: short stacking energy: -225.030 Base-Backbone interact. energy: -1.252 local terms energy: -258.395940 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -64.811 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -774.423807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.423807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.988747 (E_RNA) where: Base-Base interactions energy: -538.891 where: short stacking energy: -218.799 Base-Backbone interact. energy: -0.944 local terms energy: -235.153855 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -56.813 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -37.737 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: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1097.080180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.080180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.117609 (E_RNA) where: Base-Base interactions energy: -750.039 where: short stacking energy: -324.638 Base-Backbone interact. energy: -1.559 local terms energy: -346.519975 where: bonds (distance) C4'-P energy: -66.319 bonds (distance) P-C4' energy: -64.715 flat angles C4'-P-C4' energy: -72.790 flat angles P-C4'-P energy: -52.821 tors. eta vs tors. theta energy: -89.875 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: 25 Temperature: 0.950000 Total energy: -1064.311756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.311756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.272304 (E_RNA) where: Base-Base interactions energy: -721.897 where: short stacking energy: -325.165 Base-Backbone interact. energy: -0.429 local terms energy: -346.945851 where: bonds (distance) C4'-P energy: -56.553 bonds (distance) P-C4' energy: -67.243 flat angles C4'-P-C4' energy: -71.195 flat angles P-C4'-P energy: -54.384 tors. eta vs tors. theta energy: -97.571 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: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1049.667000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.667000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.882307 (E_RNA) where: Base-Base interactions energy: -720.901 where: short stacking energy: -309.947 Base-Backbone interact. energy: -1.129 local terms energy: -328.852343 where: bonds (distance) C4'-P energy: -67.180 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -71.049 flat angles P-C4'-P energy: -47.178 tors. eta vs tors. theta energy: -92.671 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: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -988.804635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.804635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.290653 (E_RNA) where: Base-Base interactions energy: -658.175 where: short stacking energy: -293.181 Base-Backbone interact. energy: -1.263 local terms energy: -329.852648 where: bonds (distance) C4'-P energy: -64.171 bonds (distance) P-C4' energy: -65.368 flat angles C4'-P-C4' energy: -68.910 flat angles P-C4'-P energy: -42.763 tors. eta vs tors. theta energy: -88.641 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: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -889.955780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.955780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.556470 (E_RNA) where: Base-Base interactions energy: -614.355 where: short stacking energy: -251.839 Base-Backbone interact. energy: 0.900 local terms energy: -277.101059 where: bonds (distance) C4'-P energy: -60.421 bonds (distance) P-C4' energy: -60.639 flat angles C4'-P-C4' energy: -69.044 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -62.691 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: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -890.753765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.753765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.131984 (E_RNA) where: Base-Base interactions energy: -584.949 where: short stacking energy: -261.202 Base-Backbone interact. energy: -0.317 local terms energy: -306.865058 where: bonds (distance) C4'-P energy: -61.974 bonds (distance) P-C4' energy: -58.686 flat angles C4'-P-C4' energy: -68.747 flat angles P-C4'-P energy: -48.879 tors. eta vs tors. theta energy: -68.578 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: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -843.852578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.852578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.417878 (E_RNA) where: Base-Base interactions energy: -562.138 where: short stacking energy: -249.702 Base-Backbone interact. energy: 0.580 local terms energy: -282.859615 where: bonds (distance) C4'-P energy: -63.646 bonds (distance) P-C4' energy: -65.713 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -64.718 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: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -828.251525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.251525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.176214 (E_RNA) where: Base-Base interactions energy: -553.369 where: short stacking energy: -239.022 Base-Backbone interact. energy: 1.139 local terms energy: -277.945366 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -65.360 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -64.866 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: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -783.124800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.124800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.773021 (E_RNA) where: Base-Base interactions energy: -515.380 where: short stacking energy: -217.045 Base-Backbone interact. energy: -0.912 local terms energy: -267.481147 where: bonds (distance) C4'-P energy: -56.786 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -63.599 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -58.050 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -748.183442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.183442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.615564 (E_RNA) where: Base-Base interactions energy: -531.146 where: short stacking energy: -219.836 Base-Backbone interact. energy: -1.111 local terms energy: -216.359324 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -52.186 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: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1114.002937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.002937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.594065 (E_RNA) where: Base-Base interactions energy: -774.932 where: short stacking energy: -332.060 Base-Backbone interact. energy: -2.058 local terms energy: -337.604526 where: bonds (distance) C4'-P energy: -61.091 bonds (distance) P-C4' energy: -61.315 flat angles C4'-P-C4' energy: -69.085 flat angles P-C4'-P energy: -47.607 tors. eta vs tors. theta energy: -98.506 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: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1049.994727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.994727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.423628 (E_RNA) where: Base-Base interactions energy: -710.767 where: short stacking energy: -317.532 Base-Backbone interact. energy: -0.354 local terms energy: -342.302524 where: bonds (distance) C4'-P energy: -62.608 bonds (distance) P-C4' energy: -64.078 flat angles C4'-P-C4' energy: -76.659 flat angles P-C4'-P energy: -48.648 tors. eta vs tors. theta energy: -90.309 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: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1043.898399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.898399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.470202 (E_RNA) where: Base-Base interactions energy: -691.249 where: short stacking energy: -328.206 Base-Backbone interact. energy: -0.267 local terms energy: -352.954071 where: bonds (distance) C4'-P energy: -57.537 bonds (distance) P-C4' energy: -70.002 flat angles C4'-P-C4' energy: -70.903 flat angles P-C4'-P energy: -54.201 tors. eta vs tors. theta energy: -100.312 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: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1003.830826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.830826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.423981 (E_RNA) where: Base-Base interactions energy: -691.544 where: short stacking energy: -288.752 Base-Backbone interact. energy: 0.642 local terms energy: -313.522465 where: bonds (distance) C4'-P energy: -63.578 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -69.080 flat angles P-C4'-P energy: -47.209 tors. eta vs tors. theta energy: -81.102 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: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -948.910422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.910422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.619828 (E_RNA) where: Base-Base interactions energy: -647.719 where: short stacking energy: -284.940 Base-Backbone interact. energy: 0.173 local terms energy: -302.073497 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -57.572 flat angles C4'-P-C4' energy: -69.413 flat angles P-C4'-P energy: -47.740 tors. eta vs tors. theta energy: -79.973 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: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -899.089547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.089547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.626890 (E_RNA) where: Base-Base interactions energy: -612.821 where: short stacking energy: -278.955 Base-Backbone interact. energy: 0.434 local terms energy: -288.239569 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -65.486 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -76.542 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: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -833.403429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.403429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.177652 (E_RNA) where: Base-Base interactions energy: -563.822 where: short stacking energy: -233.033 Base-Backbone interact. energy: 0.893 local terms energy: -271.249474 where: bonds (distance) C4'-P energy: -58.944 bonds (distance) P-C4' energy: -57.371 flat angles C4'-P-C4' energy: -60.819 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -57.977 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: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -836.720367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.720367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.829037 (E_RNA) where: Base-Base interactions energy: -551.152 where: short stacking energy: -234.060 Base-Backbone interact. energy: -0.996 local terms energy: -285.681323 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -57.442 flat angles C4'-P-C4' energy: -55.911 flat angles P-C4'-P energy: -44.822 tors. eta vs tors. theta energy: -70.801 Dist. restrs. and SS energy: 1.109 (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: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -786.068788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.068788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.244693 (E_RNA) where: Base-Base interactions energy: -536.196 where: short stacking energy: -221.680 Base-Backbone interact. energy: 3.053 local terms energy: -254.101565 where: bonds (distance) C4'-P energy: -61.505 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -50.419 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: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -746.335844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.335844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.592319 (E_RNA) where: Base-Base interactions energy: -516.734 where: short stacking energy: -226.612 Base-Backbone interact. energy: -1.714 local terms energy: -231.144267 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -53.014 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1106.748072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.748072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.453404 (E_RNA) where: Base-Base interactions energy: -757.171 where: short stacking energy: -336.640 Base-Backbone interact. energy: -1.918 local terms energy: -348.365167 where: bonds (distance) C4'-P energy: -62.737 bonds (distance) P-C4' energy: -60.435 flat angles C4'-P-C4' energy: -68.169 flat angles P-C4'-P energy: -57.716 tors. eta vs tors. theta energy: -99.308 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: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1023.796463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.796463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.485555 (E_RNA) where: Base-Base interactions energy: -681.140 where: short stacking energy: -298.922 Base-Backbone interact. energy: -0.141 local terms energy: -343.204220 where: bonds (distance) C4'-P energy: -64.057 bonds (distance) P-C4' energy: -57.124 flat angles C4'-P-C4' energy: -75.175 flat angles P-C4'-P energy: -54.523 tors. eta vs tors. theta energy: -92.325 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: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -996.045774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.045774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.950028 (E_RNA) where: Base-Base interactions energy: -680.528 where: short stacking energy: -296.940 Base-Backbone interact. energy: -2.022 local terms energy: -317.399654 where: bonds (distance) C4'-P energy: -65.318 bonds (distance) P-C4' energy: -60.150 flat angles C4'-P-C4' energy: -57.337 flat angles P-C4'-P energy: -50.807 tors. eta vs tors. theta energy: -83.787 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: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -988.140887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.140887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.797931 (E_RNA) where: Base-Base interactions energy: -665.282 where: short stacking energy: -293.527 Base-Backbone interact. energy: -1.673 local terms energy: -321.843328 where: bonds (distance) C4'-P energy: -60.475 bonds (distance) P-C4' energy: -65.523 flat angles C4'-P-C4' energy: -72.308 flat angles P-C4'-P energy: -48.605 tors. eta vs tors. theta energy: -74.933 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: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -943.726229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.726229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.737246 (E_RNA) where: Base-Base interactions energy: -648.208 where: short stacking energy: -273.934 Base-Backbone interact. energy: -0.976 local terms energy: -295.553215 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -61.158 flat angles C4'-P-C4' energy: -59.360 flat angles P-C4'-P energy: -42.545 tors. eta vs tors. theta energy: -81.837 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: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -907.328215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.328215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.360854 (E_RNA) where: Base-Base interactions energy: -621.142 where: short stacking energy: -257.308 Base-Backbone interact. energy: -0.174 local terms energy: -288.045568 where: bonds (distance) C4'-P energy: -54.429 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -66.450 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -78.386 Dist. restrs. and SS energy: 2.033 (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: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -825.819778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.819778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.761494 (E_RNA) where: Base-Base interactions energy: -547.676 where: short stacking energy: -229.407 Base-Backbone interact. energy: -0.509 local terms energy: -278.576494 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -61.735 flat angles C4'-P-C4' energy: -63.606 flat angles P-C4'-P energy: -43.569 tors. eta vs tors. theta energy: -61.383 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: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -825.660458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.660458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.841278 (E_RNA) where: Base-Base interactions energy: -557.317 where: short stacking energy: -237.844 Base-Backbone interact. energy: -1.034 local terms energy: -268.491178 where: bonds (distance) C4'-P energy: -54.017 bonds (distance) P-C4' energy: -69.886 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -57.972 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: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -763.780520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.780520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.772569 (E_RNA) where: Base-Base interactions energy: -507.608 where: short stacking energy: -209.208 Base-Backbone interact. energy: 1.661 local terms energy: -258.825827 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -55.664 flat angles C4'-P-C4' energy: -63.398 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -53.389 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: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -732.635256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.635256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.750291 (E_RNA) where: Base-Base interactions energy: -500.710 where: short stacking energy: -193.695 Base-Backbone interact. energy: -0.545 local terms energy: -232.494827 where: bonds (distance) C4'-P energy: -50.194 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -65.669 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1056.388119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.388119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.893925 (E_RNA) where: Base-Base interactions energy: -723.625 where: short stacking energy: -319.461 Base-Backbone interact. energy: 0.249 local terms energy: -333.517573 where: bonds (distance) C4'-P energy: -59.655 bonds (distance) P-C4' energy: -64.878 flat angles C4'-P-C4' energy: -72.006 flat angles P-C4'-P energy: -39.609 tors. eta vs tors. theta energy: -97.370 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: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1078.600406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.600406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.086388 (E_RNA) where: Base-Base interactions energy: -733.751 where: short stacking energy: -337.230 Base-Backbone interact. energy: -2.899 local terms energy: -342.436850 where: bonds (distance) C4'-P energy: -58.401 bonds (distance) P-C4' energy: -65.595 flat angles C4'-P-C4' energy: -65.416 flat angles P-C4'-P energy: -52.856 tors. eta vs tors. theta energy: -100.169 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: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1008.429106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.429106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.089814 (E_RNA) where: Base-Base interactions energy: -682.161 where: short stacking energy: -282.321 Base-Backbone interact. energy: -1.508 local terms energy: -325.420238 where: bonds (distance) C4'-P energy: -62.698 bonds (distance) P-C4' energy: -63.920 flat angles C4'-P-C4' energy: -69.130 flat angles P-C4'-P energy: -45.463 tors. eta vs tors. theta energy: -84.208 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: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -988.340675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.340675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.432470 (E_RNA) where: Base-Base interactions energy: -681.635 where: short stacking energy: -293.082 Base-Backbone interact. energy: 0.305 local terms energy: -310.101815 where: bonds (distance) C4'-P energy: -58.683 bonds (distance) P-C4' energy: -68.268 flat angles C4'-P-C4' energy: -59.979 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -83.251 Dist. restrs. and SS energy: 3.092 (S_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: 28 Temperature: 1.100000 Total energy: -973.591253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.591253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.325882 (E_RNA) where: Base-Base interactions energy: -664.626 where: short stacking energy: -293.756 Base-Backbone interact. energy: -1.307 local terms energy: -310.392435 where: bonds (distance) C4'-P energy: -64.691 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -67.491 flat angles P-C4'-P energy: -49.154 tors. eta vs tors. theta energy: -78.484 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: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -900.673255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.673255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.861442 (E_RNA) where: Base-Base interactions energy: -612.845 where: short stacking energy: -275.227 Base-Backbone interact. energy: -1.623 local terms energy: -287.394299 where: bonds (distance) C4'-P energy: -65.453 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -64.516 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -79.904 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: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -820.560031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.560031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.844645 (E_RNA) where: Base-Base interactions energy: -549.936 where: short stacking energy: -239.607 Base-Backbone interact. energy: -1.614 local terms energy: -270.294765 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -53.324 flat angles C4'-P-C4' energy: -67.037 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -70.473 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: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -830.785166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.785166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.962869 (E_RNA) where: Base-Base interactions energy: -568.294 where: short stacking energy: -234.156 Base-Backbone interact. energy: 3.766 local terms energy: -267.434935 where: bonds (distance) C4'-P energy: -57.909 bonds (distance) P-C4' energy: -60.290 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -57.442 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: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -811.420586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.420586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.132467 (E_RNA) where: Base-Base interactions energy: -550.380 where: short stacking energy: -229.980 Base-Backbone interact. energy: 0.583 local terms energy: -262.335225 where: bonds (distance) C4'-P energy: -52.568 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -62.137 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -63.722 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: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -745.569538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.569538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.893111 (E_RNA) where: Base-Base interactions energy: -523.847 where: short stacking energy: -219.850 Base-Backbone interact. energy: 0.566 local terms energy: -223.611529 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 1.324 (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: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1066.001008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.001008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.941286 (E_RNA) where: Base-Base interactions energy: -722.484 where: short stacking energy: -344.329 Base-Backbone interact. energy: 3.082 local terms energy: -347.538558 where: bonds (distance) C4'-P energy: -67.259 bonds (distance) P-C4' energy: -61.503 flat angles C4'-P-C4' energy: -69.564 flat angles P-C4'-P energy: -52.806 tors. eta vs tors. theta energy: -96.407 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: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1067.855806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.855806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.748923 (E_RNA) where: Base-Base interactions energy: -731.662 where: short stacking energy: -334.590 Base-Backbone interact. energy: -1.088 local terms energy: -335.999062 where: bonds (distance) C4'-P energy: -62.023 bonds (distance) P-C4' energy: -56.518 flat angles C4'-P-C4' energy: -74.532 flat angles P-C4'-P energy: -47.996 tors. eta vs tors. theta energy: -94.930 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: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1022.364454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.364454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.942172 (E_RNA) where: Base-Base interactions energy: -698.212 where: short stacking energy: -316.434 Base-Backbone interact. energy: -1.233 local terms energy: -323.497357 where: bonds (distance) C4'-P energy: -57.518 bonds (distance) P-C4' energy: -62.592 flat angles C4'-P-C4' energy: -60.089 flat angles P-C4'-P energy: -46.698 tors. eta vs tors. theta energy: -96.601 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: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -989.248426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.248426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.434136 (E_RNA) where: Base-Base interactions energy: -680.277 where: short stacking energy: -291.996 Base-Backbone interact. energy: 0.031 local terms energy: -311.188784 where: bonds (distance) C4'-P energy: -58.548 bonds (distance) P-C4' energy: -63.062 flat angles C4'-P-C4' energy: -71.696 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -79.350 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: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -935.952705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.952705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.367978 (E_RNA) where: Base-Base interactions energy: -624.415 where: short stacking energy: -274.710 Base-Backbone interact. energy: -0.718 local terms energy: -314.235003 where: bonds (distance) C4'-P energy: -72.236 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -72.007 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -71.394 Dist. restrs. and SS energy: 3.415 (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: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -885.259720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.259720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.682465 (E_RNA) where: Base-Base interactions energy: -602.625 where: short stacking energy: -264.320 Base-Backbone interact. energy: -1.587 local terms energy: -284.470212 where: bonds (distance) C4'-P energy: -53.528 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -66.315 flat angles P-C4'-P energy: -44.640 tors. eta vs tors. theta energy: -68.789 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -820.656090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.656090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.264884 (E_RNA) where: Base-Base interactions energy: -560.350 where: short stacking energy: -237.649 Base-Backbone interact. energy: -0.682 local terms energy: -261.233181 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -58.627 flat angles C4'-P-C4' energy: -68.839 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -67.504 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: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -816.747051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.747051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.123035 (E_RNA) where: Base-Base interactions energy: -557.175 where: short stacking energy: -235.336 Base-Backbone interact. energy: -0.508 local terms energy: -261.440189 where: bonds (distance) C4'-P energy: -60.456 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -44.207 tors. eta vs tors. theta energy: -54.283 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: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -780.557773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.557773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.416770 (E_RNA) where: Base-Base interactions energy: -539.094 where: short stacking energy: -237.275 Base-Backbone interact. energy: -0.113 local terms energy: -242.209735 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -60.837 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -61.444 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: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -748.332658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.332658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.801853 (E_RNA) where: Base-Base interactions energy: -496.608 where: short stacking energy: -214.388 Base-Backbone interact. energy: -2.069 local terms energy: -251.125602 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -62.463 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -52.840 Dist. restrs. and SS energy: 1.469 (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: 30 Temperature: 0.900000 Total energy: -1100.886152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.886152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.088111 (E_RNA) where: Base-Base interactions energy: -749.602 where: short stacking energy: -335.954 Base-Backbone interact. energy: 1.096 local terms energy: -352.582209 where: bonds (distance) C4'-P energy: -67.688 bonds (distance) P-C4' energy: -59.555 flat angles C4'-P-C4' energy: -72.432 flat angles P-C4'-P energy: -55.381 tors. eta vs tors. theta energy: -97.526 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: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1049.253996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.253996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.086774 (E_RNA) where: Base-Base interactions energy: -711.940 where: short stacking energy: -316.558 Base-Backbone interact. energy: -0.928 local terms energy: -337.218936 where: bonds (distance) C4'-P energy: -66.176 bonds (distance) P-C4' energy: -67.427 flat angles C4'-P-C4' energy: -65.315 flat angles P-C4'-P energy: -46.690 tors. eta vs tors. theta energy: -91.611 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: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1046.295877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.295877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.966367 (E_RNA) where: Base-Base interactions energy: -705.617 where: short stacking energy: -326.693 Base-Backbone interact. energy: -0.283 local terms energy: -341.065966 where: bonds (distance) C4'-P energy: -56.610 bonds (distance) P-C4' energy: -65.640 flat angles C4'-P-C4' energy: -70.926 flat angles P-C4'-P energy: -50.767 tors. eta vs tors. theta energy: -97.123 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: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -993.716006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.716006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.314778 (E_RNA) where: Base-Base interactions energy: -676.908 where: short stacking energy: -296.516 Base-Backbone interact. energy: -0.824 local terms energy: -316.583160 where: bonds (distance) C4'-P energy: -57.009 bonds (distance) P-C4' energy: -63.954 flat angles C4'-P-C4' energy: -65.292 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -87.950 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: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -975.572226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.572226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.509298 (E_RNA) where: Base-Base interactions energy: -671.350 where: short stacking energy: -296.514 Base-Backbone interact. energy: -1.137 local terms energy: -304.022546 where: bonds (distance) C4'-P energy: -54.373 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -59.807 flat angles P-C4'-P energy: -49.853 tors. eta vs tors. theta energy: -91.454 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: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -906.541336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.541336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.542486 (E_RNA) where: Base-Base interactions energy: -607.923 where: short stacking energy: -273.907 Base-Backbone interact. energy: -0.244 local terms energy: -299.375208 where: bonds (distance) C4'-P energy: -56.199 bonds (distance) P-C4' energy: -59.829 flat angles C4'-P-C4' energy: -59.236 flat angles P-C4'-P energy: -46.397 tors. eta vs tors. theta energy: -77.715 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: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -873.141686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.141686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.001936 (E_RNA) where: Base-Base interactions energy: -593.468 where: short stacking energy: -263.675 Base-Backbone interact. energy: -0.262 local terms energy: -280.272301 where: bonds (distance) C4'-P energy: -50.040 bonds (distance) P-C4' energy: -56.733 flat angles C4'-P-C4' energy: -60.416 flat angles P-C4'-P energy: -41.558 tors. eta vs tors. theta energy: -71.526 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: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -806.084512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.084512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.276863 (E_RNA) where: Base-Base interactions energy: -551.560 where: short stacking energy: -229.505 Base-Backbone interact. energy: 0.114 local terms energy: -256.831612 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -60.303 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -56.143 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. 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: -774.333711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.333711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.570905 (E_RNA) where: Base-Base interactions energy: -516.205 where: short stacking energy: -221.970 Base-Backbone interact. energy: 1.726 local terms energy: -261.092208 where: bonds (distance) C4'-P energy: -59.152 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -62.946 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -62.805 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: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -761.433536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.433536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.712061 (E_RNA) where: Base-Base interactions energy: -513.826 where: short stacking energy: -235.202 Base-Backbone interact. energy: 2.874 local terms energy: -253.760257 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -59.220 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -60.621 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1075.685941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.685941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.615440 (E_RNA) where: Base-Base interactions energy: -731.188 where: short stacking energy: -322.881 Base-Backbone interact. energy: -2.203 local terms energy: -343.223922 where: bonds (distance) C4'-P energy: -67.551 bonds (distance) P-C4' energy: -65.069 flat angles C4'-P-C4' energy: -71.678 flat angles P-C4'-P energy: -45.340 tors. eta vs tors. theta energy: -93.585 Dist. restrs. and SS energy: 0.929 (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: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1081.543629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.543629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.050432 (E_RNA) where: Base-Base interactions energy: -750.139 where: short stacking energy: -331.403 Base-Backbone interact. energy: -0.651 local terms energy: -331.260862 where: bonds (distance) C4'-P energy: -64.801 bonds (distance) P-C4' energy: -60.257 flat angles C4'-P-C4' energy: -71.614 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -96.576 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: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1051.996525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.996525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.795655 (E_RNA) where: Base-Base interactions energy: -707.584 where: short stacking energy: -310.596 Base-Backbone interact. energy: -1.648 local terms energy: -344.563325 where: bonds (distance) C4'-P energy: -63.759 bonds (distance) P-C4' energy: -71.314 flat angles C4'-P-C4' energy: -64.657 flat angles P-C4'-P energy: -42.471 tors. eta vs tors. theta energy: -102.361 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: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1000.261151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.261151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.391825 (E_RNA) where: Base-Base interactions energy: -662.997 where: short stacking energy: -295.068 Base-Backbone interact. energy: 0.953 local terms energy: -339.347457 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -68.585 flat angles C4'-P-C4' energy: -71.747 flat angles P-C4'-P energy: -51.645 tors. eta vs tors. theta energy: -94.168 Dist. restrs. and SS energy: 1.131 (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: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -950.412974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.412974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.789007 (E_RNA) where: Base-Base interactions energy: -658.162 where: short stacking energy: -270.088 Base-Backbone interact. energy: -2.179 local terms energy: -292.448761 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -59.075 flat angles C4'-P-C4' energy: -60.311 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -77.877 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: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -903.252436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.252436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.230965 (E_RNA) where: Base-Base interactions energy: -625.625 where: short stacking energy: -269.843 Base-Backbone interact. energy: 1.315 local terms energy: -279.921631 where: bonds (distance) C4'-P energy: -51.314 bonds (distance) P-C4' energy: -56.657 flat angles C4'-P-C4' energy: -61.439 flat angles P-C4'-P energy: -43.686 tors. eta vs tors. theta energy: -66.826 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: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -861.615710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.615710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.880977 (E_RNA) where: Base-Base interactions energy: -591.250 where: short stacking energy: -248.250 Base-Backbone interact. energy: 0.028 local terms energy: -270.658688 where: bonds (distance) C4'-P energy: -53.434 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -60.804 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -60.884 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: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -811.929943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.929943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.489839 (E_RNA) where: Base-Base interactions energy: -543.737 where: short stacking energy: -233.940 Base-Backbone interact. energy: 0.281 local terms energy: -269.033888 where: bonds (distance) C4'-P energy: -57.933 bonds (distance) P-C4' energy: -56.865 flat angles C4'-P-C4' energy: -61.959 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -52.764 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: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -777.564671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.564671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.750689 (E_RNA) where: Base-Base interactions energy: -504.790 where: short stacking energy: -204.148 Base-Backbone interact. energy: -0.655 local terms energy: -273.304922 where: bonds (distance) C4'-P energy: -63.635 bonds (distance) P-C4' energy: -72.214 flat angles C4'-P-C4' energy: -61.360 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -47.809 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: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -734.485540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.485540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.681138 (E_RNA) where: Base-Base interactions energy: -509.198 where: short stacking energy: -212.147 Base-Backbone interact. energy: 0.608 local terms energy: -227.091474 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -50.959 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: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1094.947779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.947779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.494696 (E_RNA) where: Base-Base interactions energy: -731.363 where: short stacking energy: -333.465 Base-Backbone interact. energy: -1.360 local terms energy: -363.772291 where: bonds (distance) C4'-P energy: -61.088 bonds (distance) P-C4' energy: -67.958 flat angles C4'-P-C4' energy: -77.551 flat angles P-C4'-P energy: -58.319 tors. eta vs tors. theta energy: -98.856 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1079.726484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.726484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.135326 (E_RNA) where: Base-Base interactions energy: -728.932 where: short stacking energy: -327.512 Base-Backbone interact. energy: -2.167 local terms energy: -349.035998 where: bonds (distance) C4'-P energy: -61.334 bonds (distance) P-C4' energy: -66.410 flat angles C4'-P-C4' energy: -73.914 flat angles P-C4'-P energy: -47.346 tors. eta vs tors. theta energy: -100.031 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: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1015.430794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.430794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.414068 (E_RNA) where: Base-Base interactions energy: -707.368 where: short stacking energy: -299.926 Base-Backbone interact. energy: -1.399 local terms energy: -307.646801 where: bonds (distance) C4'-P energy: -60.226 bonds (distance) P-C4' energy: -60.494 flat angles C4'-P-C4' energy: -68.396 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -81.249 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: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1003.080318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.080318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.955492 (E_RNA) where: Base-Base interactions energy: -686.768 where: short stacking energy: -305.291 Base-Backbone interact. energy: -0.643 local terms energy: -316.544599 where: bonds (distance) C4'-P energy: -62.501 bonds (distance) P-C4' energy: -51.828 flat angles C4'-P-C4' energy: -67.864 flat angles P-C4'-P energy: -47.260 tors. eta vs tors. theta energy: -87.091 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -948.673168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.673168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.823474 (E_RNA) where: Base-Base interactions energy: -651.583 where: short stacking energy: -269.859 Base-Backbone interact. energy: 0.205 local terms energy: -298.445341 where: bonds (distance) C4'-P energy: -55.890 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -61.442 flat angles P-C4'-P energy: -49.141 tors. eta vs tors. theta energy: -78.395 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -904.771901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.771901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.479168 (E_RNA) where: Base-Base interactions energy: -621.078 where: short stacking energy: -277.997 Base-Backbone interact. energy: 0.221 local terms energy: -284.622782 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -62.075 flat angles C4'-P-C4' energy: -68.401 flat angles P-C4'-P energy: -46.233 tors. eta vs tors. theta energy: -70.463 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: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -853.507701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.507701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.794082 (E_RNA) where: Base-Base interactions energy: -573.907 where: short stacking energy: -256.776 Base-Backbone interact. energy: -0.404 local terms energy: -279.482414 where: bonds (distance) C4'-P energy: -51.780 bonds (distance) P-C4' energy: -56.897 flat angles C4'-P-C4' energy: -63.149 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -66.638 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: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -829.012560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.012560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.957115 (E_RNA) where: Base-Base interactions energy: -569.763 where: short stacking energy: -255.095 Base-Backbone interact. energy: -0.336 local terms energy: -259.857882 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -61.532 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -64.792 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: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -771.501057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.501057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.427397 (E_RNA) where: Base-Base interactions energy: -517.690 where: short stacking energy: -220.049 Base-Backbone interact. energy: 1.381 local terms energy: -256.118644 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -56.110 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -44.776 tors. eta vs tors. theta energy: -56.903 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: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -774.226698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.226698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.540639 (E_RNA) where: Base-Base interactions energy: -529.163 where: short stacking energy: -220.859 Base-Backbone interact. energy: -1.275 local terms energy: -245.102170 where: bonds (distance) C4'-P energy: -52.583 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -40.001 tors. eta vs tors. theta energy: -53.351 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: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1081.797530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.797530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.466243 (E_RNA) where: Base-Base interactions energy: -717.620 where: short stacking energy: -320.642 Base-Backbone interact. energy: -1.026 local terms energy: -364.820379 where: bonds (distance) C4'-P energy: -69.816 bonds (distance) P-C4' energy: -65.920 flat angles C4'-P-C4' energy: -75.952 flat angles P-C4'-P energy: -58.071 tors. eta vs tors. theta energy: -95.061 Dist. restrs. and SS energy: 1.669 (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: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1068.922244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.922244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.472790 (E_RNA) where: Base-Base interactions energy: -736.666 where: short stacking energy: -336.501 Base-Backbone interact. energy: 1.523 local terms energy: -334.330305 where: bonds (distance) C4'-P energy: -50.577 bonds (distance) P-C4' energy: -64.865 flat angles C4'-P-C4' energy: -78.552 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -97.850 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: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1012.337064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.337064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.147706 (E_RNA) where: Base-Base interactions energy: -671.125 where: short stacking energy: -313.755 Base-Backbone interact. energy: -0.281 local terms energy: -341.741364 where: bonds (distance) C4'-P energy: -71.230 bonds (distance) P-C4' energy: -66.015 flat angles C4'-P-C4' energy: -71.168 flat angles P-C4'-P energy: -44.370 tors. eta vs tors. theta energy: -88.959 Dist. restrs. and SS energy: 0.811 (S_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: 33 Temperature: 1.050000 Total energy: -960.904052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.904052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.302724 (E_RNA) where: Base-Base interactions energy: -643.199 where: short stacking energy: -274.096 Base-Backbone interact. energy: -0.880 local terms energy: -317.223845 where: bonds (distance) C4'-P energy: -66.071 bonds (distance) P-C4' energy: -70.516 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -46.405 tors. eta vs tors. theta energy: -76.726 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: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -998.203795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.203795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.567846 (E_RNA) where: Base-Base interactions energy: -676.658 where: short stacking energy: -296.981 Base-Backbone interact. energy: -0.879 local terms energy: -321.030190 where: bonds (distance) C4'-P energy: -58.702 bonds (distance) P-C4' energy: -61.950 flat angles C4'-P-C4' energy: -73.962 flat angles P-C4'-P energy: -43.136 tors. eta vs tors. theta energy: -83.280 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: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -884.288900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.288900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.609325 (E_RNA) where: Base-Base interactions energy: -575.777 where: short stacking energy: -255.634 Base-Backbone interact. energy: -1.122 local terms energy: -310.710906 where: bonds (distance) C4'-P energy: -63.309 bonds (distance) P-C4' energy: -67.181 flat angles C4'-P-C4' energy: -66.592 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -72.618 Dist. restrs. and SS energy: 3.320 (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: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -862.332218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.332218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.542739 (E_RNA) where: Base-Base interactions energy: -587.387 where: short stacking energy: -251.000 Base-Backbone interact. energy: 0.229 local terms energy: -276.384253 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -62.807 flat angles P-C4'-P energy: -44.857 tors. eta vs tors. theta energy: -64.800 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: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -803.908161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.908161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.703922 (E_RNA) where: Base-Base interactions energy: -537.166 where: short stacking energy: -236.849 Base-Backbone interact. energy: 1.229 local terms energy: -268.766633 where: bonds (distance) C4'-P energy: -59.877 bonds (distance) P-C4' energy: -54.155 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -62.776 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: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -792.526777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.526777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.097285 (E_RNA) where: Base-Base interactions energy: -546.718 where: short stacking energy: -232.276 Base-Backbone interact. energy: 0.085 local terms energy: -247.464543 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -56.359 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -56.205 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. 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: -766.273731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.273731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.610616 (E_RNA) where: Base-Base interactions energy: -517.253 where: short stacking energy: -230.073 Base-Backbone interact. energy: -1.830 local terms energy: -248.527846 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -63.252 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -66.353 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: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1103.816494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.816494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.241928 (E_RNA) where: Base-Base interactions energy: -769.483 where: short stacking energy: -341.219 Base-Backbone interact. energy: -0.795 local terms energy: -333.963266 where: bonds (distance) C4'-P energy: -59.577 bonds (distance) P-C4' energy: -64.063 flat angles C4'-P-C4' energy: -71.692 flat angles P-C4'-P energy: -39.916 tors. eta vs tors. theta energy: -98.715 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: 34 Temperature: 0.950000 Total energy: -1078.852314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.852314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.801794 (E_RNA) where: Base-Base interactions energy: -731.272 where: short stacking energy: -325.050 Base-Backbone interact. energy: -0.175 local terms energy: -349.354882 where: bonds (distance) C4'-P energy: -72.347 bonds (distance) P-C4' energy: -64.467 flat angles C4'-P-C4' energy: -68.131 flat angles P-C4'-P energy: -46.097 tors. eta vs tors. theta energy: -98.313 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: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1018.033245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.033245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.738403 (E_RNA) where: Base-Base interactions energy: -694.608 where: short stacking energy: -303.722 Base-Backbone interact. energy: -3.184 local terms energy: -320.947310 where: bonds (distance) C4'-P energy: -64.296 bonds (distance) P-C4' energy: -64.368 flat angles C4'-P-C4' energy: -64.481 flat angles P-C4'-P energy: -42.226 tors. eta vs tors. theta energy: -85.576 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: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -973.328952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.328952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.556510 (E_RNA) where: Base-Base interactions energy: -641.620 where: short stacking energy: -299.724 Base-Backbone interact. energy: -1.095 local terms energy: -331.841208 where: bonds (distance) C4'-P energy: -64.225 bonds (distance) P-C4' energy: -71.964 flat angles C4'-P-C4' energy: -67.232 flat angles P-C4'-P energy: -47.335 tors. eta vs tors. theta energy: -81.086 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: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -960.036273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.036273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.736036 (E_RNA) where: Base-Base interactions energy: -658.611 where: short stacking energy: -268.955 Base-Backbone interact. energy: 2.101 local terms energy: -304.226256 where: bonds (distance) C4'-P energy: -52.679 bonds (distance) P-C4' energy: -70.281 flat angles C4'-P-C4' energy: -62.635 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -76.759 Dist. restrs. and SS energy: 0.700 (S_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: 34 Temperature: 1.150000 Total energy: -913.083172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.083172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.043016 (E_RNA) where: Base-Base interactions energy: -619.627 where: short stacking energy: -262.502 Base-Backbone interact. energy: -0.157 local terms energy: -295.258327 where: bonds (distance) C4'-P energy: -54.392 bonds (distance) P-C4' energy: -60.645 flat angles C4'-P-C4' energy: -69.143 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -71.033 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: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -901.661656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.661656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.816780 (E_RNA) where: Base-Base interactions energy: -619.478 where: short stacking energy: -264.389 Base-Backbone interact. energy: -1.100 local terms energy: -284.238748 where: bonds (distance) C4'-P energy: -53.022 bonds (distance) P-C4' energy: -54.487 flat angles C4'-P-C4' energy: -71.082 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -72.230 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: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -816.628296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.628296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.315278 (E_RNA) where: Base-Base interactions energy: -553.961 where: short stacking energy: -238.436 Base-Backbone interact. energy: 0.382 local terms energy: -263.736201 where: bonds (distance) C4'-P energy: -52.102 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -60.283 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -58.670 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: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -802.114608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.114608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.521388 (E_RNA) where: Base-Base interactions energy: -538.714 where: short stacking energy: -224.402 Base-Backbone interact. energy: 0.891 local terms energy: -265.697914 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -64.423 flat angles C4'-P-C4' energy: -56.959 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -53.032 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -761.080458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.080458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.175929 (E_RNA) where: Base-Base interactions energy: -511.543 where: short stacking energy: -225.906 Base-Backbone interact. energy: -0.561 local terms energy: -251.071725 where: bonds (distance) C4'-P energy: -58.887 bonds (distance) P-C4' energy: -52.746 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -54.134 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. 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: -1100.003379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.003379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.467017 (E_RNA) where: Base-Base interactions energy: -754.029 where: short stacking energy: -339.044 Base-Backbone interact. energy: -0.666 local terms energy: -345.772977 where: bonds (distance) C4'-P energy: -58.171 bonds (distance) P-C4' energy: -62.839 flat angles C4'-P-C4' energy: -77.539 flat angles P-C4'-P energy: -48.754 tors. eta vs tors. theta energy: -98.469 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: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1080.676938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.676938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.383360 (E_RNA) where: Base-Base interactions energy: -748.036 where: short stacking energy: -323.318 Base-Backbone interact. energy: -1.183 local terms energy: -332.164140 where: bonds (distance) C4'-P energy: -57.367 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -75.408 flat angles P-C4'-P energy: -51.658 tors. eta vs tors. theta energy: -91.368 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: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1037.620242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.620242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.043300 (E_RNA) where: Base-Base interactions energy: -715.092 where: short stacking energy: -310.798 Base-Backbone interact. energy: 0.571 local terms energy: -323.522352 where: bonds (distance) C4'-P energy: -59.562 bonds (distance) P-C4' energy: -60.823 flat angles C4'-P-C4' energy: -75.287 flat angles P-C4'-P energy: -41.665 tors. eta vs tors. theta energy: -86.186 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: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -997.934157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.934157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.550293 (E_RNA) where: Base-Base interactions energy: -659.638 where: short stacking energy: -311.831 Base-Backbone interact. energy: -1.525 local terms energy: -337.387587 where: bonds (distance) C4'-P energy: -61.660 bonds (distance) P-C4' energy: -57.555 flat angles C4'-P-C4' energy: -69.125 flat angles P-C4'-P energy: -53.739 tors. eta vs tors. theta energy: -95.308 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: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -927.957229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.957229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.417188 (E_RNA) where: Base-Base interactions energy: -635.957 where: short stacking energy: -287.366 Base-Backbone interact. energy: -0.820 local terms energy: -292.640524 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -60.466 flat angles C4'-P-C4' energy: -62.179 flat angles P-C4'-P energy: -44.067 tors. eta vs tors. theta energy: -74.245 Dist. restrs. and SS energy: 1.460 (S_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: 35 Temperature: 1.150000 Total energy: -913.322312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.322312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.195596 (E_RNA) where: Base-Base interactions energy: -635.145 where: short stacking energy: -265.273 Base-Backbone interact. energy: 1.456 local terms energy: -280.506457 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -52.834 flat angles C4'-P-C4' energy: -68.802 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -69.574 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: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -850.952074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.952074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.613428 (E_RNA) where: Base-Base interactions energy: -581.358 where: short stacking energy: -241.741 Base-Backbone interact. energy: -2.613 local terms energy: -267.642021 where: bonds (distance) C4'-P energy: -58.052 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -65.031 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -59.475 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: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -831.179286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.179286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.716247 (E_RNA) where: Base-Base interactions energy: -564.388 where: short stacking energy: -233.205 Base-Backbone interact. energy: -0.715 local terms energy: -266.613657 where: bonds (distance) C4'-P energy: -63.741 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -66.633 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: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -781.904051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.904051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.214469 (E_RNA) where: Base-Base interactions energy: -524.543 where: short stacking energy: -228.406 Base-Backbone interact. energy: -1.100 local terms energy: -258.571337 where: bonds (distance) C4'-P energy: -64.457 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -69.455 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -50.444 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: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -756.354315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.354315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.360120 (E_RNA) where: Base-Base interactions energy: -528.151 where: short stacking energy: -231.468 Base-Backbone interact. energy: -1.838 local terms energy: -227.370368 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -38.923 tors. eta vs tors. theta energy: -56.424 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1119.871103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.871103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.853638 (E_RNA) where: Base-Base interactions energy: -756.832 where: short stacking energy: -337.552 Base-Backbone interact. energy: -1.597 local terms energy: -362.423981 where: bonds (distance) C4'-P energy: -70.433 bonds (distance) P-C4' energy: -70.087 flat angles C4'-P-C4' energy: -67.123 flat angles P-C4'-P energy: -53.357 tors. eta vs tors. theta energy: -101.424 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: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1074.655948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.655948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.352656 (E_RNA) where: Base-Base interactions energy: -740.500 where: short stacking energy: -331.562 Base-Backbone interact. energy: -1.476 local terms energy: -333.376981 where: bonds (distance) C4'-P energy: -59.424 bonds (distance) P-C4' energy: -64.918 flat angles C4'-P-C4' energy: -65.377 flat angles P-C4'-P energy: -50.259 tors. eta vs tors. theta energy: -93.398 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: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1027.679603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.679603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.189323 (E_RNA) where: Base-Base interactions energy: -680.057 where: short stacking energy: -300.771 Base-Backbone interact. energy: -0.361 local terms energy: -347.770873 where: bonds (distance) C4'-P energy: -66.724 bonds (distance) P-C4' energy: -61.474 flat angles C4'-P-C4' energy: -71.555 flat angles P-C4'-P energy: -54.619 tors. eta vs tors. theta energy: -93.398 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: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -950.377064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.377064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.354457 (E_RNA) where: Base-Base interactions energy: -629.199 where: short stacking energy: -273.288 Base-Backbone interact. energy: -0.750 local terms energy: -321.405345 where: bonds (distance) C4'-P energy: -61.458 bonds (distance) P-C4' energy: -57.997 flat angles C4'-P-C4' energy: -69.706 flat angles P-C4'-P energy: -46.017 tors. eta vs tors. theta energy: -86.227 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: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -933.716961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.716961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.468422 (E_RNA) where: Base-Base interactions energy: -652.044 where: short stacking energy: -281.540 Base-Backbone interact. energy: 1.075 local terms energy: -283.499354 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -70.156 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -75.461 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: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -884.122408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.122408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.918493 (E_RNA) where: Base-Base interactions energy: -608.255 where: short stacking energy: -259.406 Base-Backbone interact. energy: -0.460 local terms energy: -276.203256 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -67.773 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -71.903 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: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -831.284169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.284169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.915909 (E_RNA) where: Base-Base interactions energy: -563.371 where: short stacking energy: -236.686 Base-Backbone interact. energy: -2.540 local terms energy: -266.005454 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -60.603 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -41.342 tors. eta vs tors. theta energy: -57.563 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: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -822.870935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.870935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.580486 (E_RNA) where: Base-Base interactions energy: -577.929 where: short stacking energy: -237.141 Base-Backbone interact. energy: -1.340 local terms energy: -244.311951 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -49.203 tors. eta vs tors. theta energy: -51.467 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: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -817.483426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.483426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.241907 (E_RNA) where: Base-Base interactions energy: -570.679 where: short stacking energy: -239.353 Base-Backbone interact. energy: 4.401 local terms energy: -251.963241 where: bonds (distance) C4'-P energy: -49.303 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -61.680 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -58.338 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: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -728.132774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.132774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.156064 (E_RNA) where: Base-Base interactions energy: -485.529 where: short stacking energy: -188.358 Base-Backbone interact. energy: -1.898 local terms energy: -243.728585 where: bonds (distance) C4'-P energy: -53.190 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -47.025 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: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1091.613033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.613033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.468210 (E_RNA) where: Base-Base interactions energy: -746.970 where: short stacking energy: -344.811 Base-Backbone interact. energy: -1.418 local terms energy: -345.080662 where: bonds (distance) C4'-P energy: -60.068 bonds (distance) P-C4' energy: -69.814 flat angles C4'-P-C4' energy: -67.253 flat angles P-C4'-P energy: -47.507 tors. eta vs tors. theta energy: -100.438 Dist. restrs. and SS energy: 1.855 (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: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1075.426316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.426316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.888217 (E_RNA) where: Base-Base interactions energy: -731.960 where: short stacking energy: -328.050 Base-Backbone interact. energy: -2.482 local terms energy: -341.446611 where: bonds (distance) C4'-P energy: -61.957 bonds (distance) P-C4' energy: -65.769 flat angles C4'-P-C4' energy: -69.537 flat angles P-C4'-P energy: -46.697 tors. eta vs tors. theta energy: -97.486 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: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1042.556076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.556076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.424031 (E_RNA) where: Base-Base interactions energy: -717.554 where: short stacking energy: -298.244 Base-Backbone interact. energy: -0.558 local terms energy: -325.311299 where: bonds (distance) C4'-P energy: -59.948 bonds (distance) P-C4' energy: -56.334 flat angles C4'-P-C4' energy: -69.992 flat angles P-C4'-P energy: -50.286 tors. eta vs tors. theta energy: -88.751 Dist. restrs. and SS energy: 0.868 (S_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: 37 Temperature: 1.050000 Total energy: -955.461563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.461563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.893836 (E_RNA) where: Base-Base interactions energy: -639.377 where: short stacking energy: -285.218 Base-Backbone interact. energy: -0.504 local terms energy: -316.012816 where: bonds (distance) C4'-P energy: -67.442 bonds (distance) P-C4' energy: -65.098 flat angles C4'-P-C4' energy: -66.019 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -77.775 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: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -911.948561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.948561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.793319 (E_RNA) where: Base-Base interactions energy: -637.694 where: short stacking energy: -274.248 Base-Backbone interact. energy: -1.755 local terms energy: -274.344136 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -56.161 flat angles C4'-P-C4' energy: -58.699 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -67.419 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -923.205753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.205753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.015168 (E_RNA) where: Base-Base interactions energy: -621.752 where: short stacking energy: -268.195 Base-Backbone interact. energy: -0.657 local terms energy: -301.605410 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -62.933 flat angles C4'-P-C4' energy: -67.017 flat angles P-C4'-P energy: -49.166 tors. eta vs tors. theta energy: -74.637 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: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -835.100856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.100856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.764180 (E_RNA) where: Base-Base interactions energy: -556.372 where: short stacking energy: -245.041 Base-Backbone interact. energy: -0.602 local terms energy: -278.790661 where: bonds (distance) C4'-P energy: -59.446 bonds (distance) P-C4' energy: -61.645 flat angles C4'-P-C4' energy: -60.897 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -60.953 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: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -831.191614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.191614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.277037 (E_RNA) where: Base-Base interactions energy: -562.777 where: short stacking energy: -240.117 Base-Backbone interact. energy: 0.088 local terms energy: -269.587717 where: bonds (distance) C4'-P energy: -56.383 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -66.139 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -63.974 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: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -775.823376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.823376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.963041 (E_RNA) where: Base-Base interactions energy: -534.787 where: short stacking energy: -225.372 Base-Backbone interact. energy: -0.120 local terms energy: -242.056055 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -64.490 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -58.490 Dist. restrs. and SS energy: 1.140 (S_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: 37 Temperature: 1.350000 Total energy: -745.262685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.262685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.578004 (E_RNA) where: Base-Base interactions energy: -509.823 where: short stacking energy: -219.674 Base-Backbone interact. energy: -1.173 local terms energy: -235.581429 where: bonds (distance) C4'-P energy: -56.786 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -48.510 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: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1089.384843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.384843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.669800 (E_RNA) where: Base-Base interactions energy: -754.307 where: short stacking energy: -326.831 Base-Backbone interact. energy: 0.745 local terms energy: -337.108294 where: bonds (distance) C4'-P energy: -62.315 bonds (distance) P-C4' energy: -56.560 flat angles C4'-P-C4' energy: -65.706 flat angles P-C4'-P energy: -53.046 tors. eta vs tors. theta energy: -99.482 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: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1067.836530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.836530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.329827 (E_RNA) where: Base-Base interactions energy: -731.004 where: short stacking energy: -329.253 Base-Backbone interact. energy: -1.648 local terms energy: -335.677601 where: bonds (distance) C4'-P energy: -62.625 bonds (distance) P-C4' energy: -65.300 flat angles C4'-P-C4' energy: -75.488 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -93.756 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: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1047.758761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.758761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.619298 (E_RNA) where: Base-Base interactions energy: -705.816 where: short stacking energy: -319.377 Base-Backbone interact. energy: -2.314 local terms energy: -340.488976 where: bonds (distance) C4'-P energy: -71.669 bonds (distance) P-C4' energy: -64.750 flat angles C4'-P-C4' energy: -67.794 flat angles P-C4'-P energy: -45.999 tors. eta vs tors. theta energy: -90.277 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: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -980.110637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.110637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.010132 (E_RNA) where: Base-Base interactions energy: -669.131 where: short stacking energy: -294.028 Base-Backbone interact. energy: -0.472 local terms energy: -311.407629 where: bonds (distance) C4'-P energy: -69.132 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -65.058 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -82.929 Dist. restrs. and SS energy: 0.899 (S_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: 38 Temperature: 1.100000 Total energy: -932.638732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.638732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.764618 (E_RNA) where: Base-Base interactions energy: -639.798 where: short stacking energy: -273.694 Base-Backbone interact. energy: -0.430 local terms energy: -293.537279 where: bonds (distance) C4'-P energy: -62.544 bonds (distance) P-C4' energy: -58.595 flat angles C4'-P-C4' energy: -59.756 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -77.101 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: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -901.888916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.888916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.894398 (E_RNA) where: Base-Base interactions energy: -614.341 where: short stacking energy: -267.104 Base-Backbone interact. energy: -0.783 local terms energy: -287.770239 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -57.634 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -86.780 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -839.747840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.747840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.143069 (E_RNA) where: Base-Base interactions energy: -575.396 where: short stacking energy: -233.501 Base-Backbone interact. energy: -1.857 local terms energy: -263.890183 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -51.046 flat angles C4'-P-C4' energy: -62.992 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -64.256 Dist. restrs. and SS energy: 1.395 (S_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: 38 Temperature: 1.250000 Total energy: -817.623073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.623073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.314874 (E_RNA) where: Base-Base interactions energy: -554.181 where: short stacking energy: -235.017 Base-Backbone interact. energy: -1.011 local terms energy: -264.123160 where: bonds (distance) C4'-P energy: -49.381 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -64.558 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -59.589 Dist. restrs. and SS energy: 1.692 (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: 38 Temperature: 1.300000 Total energy: -787.902458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.902458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.241956 (E_RNA) where: Base-Base interactions energy: -506.844 where: short stacking energy: -225.666 Base-Backbone interact. energy: -1.960 local terms energy: -281.438439 where: bonds (distance) C4'-P energy: -53.499 bonds (distance) P-C4' energy: -64.252 flat angles C4'-P-C4' energy: -71.990 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -55.326 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: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -753.545492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.545492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.961180 (E_RNA) where: Base-Base interactions energy: -525.337 where: short stacking energy: -220.253 Base-Backbone interact. energy: -1.497 local terms energy: -227.127221 where: bonds (distance) C4'-P energy: -61.028 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -53.339 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: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1114.103333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.103333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.326504 (E_RNA) where: Base-Base interactions energy: -751.595 where: short stacking energy: -336.064 Base-Backbone interact. energy: 0.530 local terms energy: -364.260931 where: bonds (distance) C4'-P energy: -73.362 bonds (distance) P-C4' energy: -65.640 flat angles C4'-P-C4' energy: -74.659 flat angles P-C4'-P energy: -49.159 tors. eta vs tors. theta energy: -101.441 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1078.959747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.959747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.353712 (E_RNA) where: Base-Base interactions energy: -724.061 where: short stacking energy: -333.911 Base-Backbone interact. energy: -1.441 local terms energy: -353.851919 where: bonds (distance) C4'-P energy: -69.423 bonds (distance) P-C4' energy: -71.409 flat angles C4'-P-C4' energy: -69.740 flat angles P-C4'-P energy: -45.736 tors. eta vs tors. theta energy: -97.543 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: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1038.577758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.577758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.957225 (E_RNA) where: Base-Base interactions energy: -696.780 where: short stacking energy: -316.313 Base-Backbone interact. energy: -2.371 local terms energy: -339.805904 where: bonds (distance) C4'-P energy: -60.059 bonds (distance) P-C4' energy: -63.604 flat angles C4'-P-C4' energy: -74.472 flat angles P-C4'-P energy: -48.372 tors. eta vs tors. theta energy: -93.298 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: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -957.714657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.714657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.011573 (E_RNA) where: Base-Base interactions energy: -655.429 where: short stacking energy: -299.749 Base-Backbone interact. energy: 0.049 local terms energy: -303.631766 where: bonds (distance) C4'-P energy: -55.764 bonds (distance) P-C4' energy: -60.364 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -88.575 Dist. restrs. and SS energy: 1.297 (S_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: 39 Temperature: 1.100000 Total energy: -937.415761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.415761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.889952 (E_RNA) where: Base-Base interactions energy: -621.231 where: short stacking energy: -278.696 Base-Backbone interact. energy: -0.801 local terms energy: -316.858366 where: bonds (distance) C4'-P energy: -57.394 bonds (distance) P-C4' energy: -63.193 flat angles C4'-P-C4' energy: -61.943 flat angles P-C4'-P energy: -44.631 tors. eta vs tors. theta energy: -89.697 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: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -868.622921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.622921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.743880 (E_RNA) where: Base-Base interactions energy: -587.437 where: short stacking energy: -256.614 Base-Backbone interact. energy: -0.460 local terms energy: -284.846585 where: bonds (distance) C4'-P energy: -65.597 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -71.045 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -72.638 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -862.968577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.968577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.436485 (E_RNA) where: Base-Base interactions energy: -577.892 where: short stacking energy: -257.469 Base-Backbone interact. energy: -1.347 local terms energy: -285.197586 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -63.042 flat angles C4'-P-C4' energy: -60.349 flat angles P-C4'-P energy: -47.231 tors. eta vs tors. theta energy: -74.110 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -852.291482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.291482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.959485 (E_RNA) where: Base-Base interactions energy: -568.541 where: short stacking energy: -257.197 Base-Backbone interact. energy: -1.207 local terms energy: -283.211602 where: bonds (distance) C4'-P energy: -60.652 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -66.037 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -71.401 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -788.600522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.600522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.470497 (E_RNA) where: Base-Base interactions energy: -527.744 where: short stacking energy: -220.319 Base-Backbone interact. energy: -0.933 local terms energy: -260.793484 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -61.614 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -55.472 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: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -793.528975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.528975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.877895 (E_RNA) where: Base-Base interactions energy: -549.548 where: short stacking energy: -216.464 Base-Backbone interact. energy: -0.447 local terms energy: -244.883170 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -60.539 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -58.074 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: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1088.840775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.840775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.513804 (E_RNA) where: Base-Base interactions energy: -735.407 where: short stacking energy: -334.691 Base-Backbone interact. energy: -0.531 local terms energy: -353.575894 where: bonds (distance) C4'-P energy: -65.673 bonds (distance) P-C4' energy: -61.358 flat angles C4'-P-C4' energy: -75.614 flat angles P-C4'-P energy: -53.724 tors. eta vs tors. theta energy: -97.207 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: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1092.692737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.692737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.327859 (E_RNA) where: Base-Base interactions energy: -760.630 where: short stacking energy: -342.075 Base-Backbone interact. energy: -0.335 local terms energy: -332.363038 where: bonds (distance) C4'-P energy: -57.064 bonds (distance) P-C4' energy: -63.881 flat angles C4'-P-C4' energy: -66.936 flat angles P-C4'-P energy: -49.121 tors. eta vs tors. theta energy: -95.361 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: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1019.637549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.637549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.238634 (E_RNA) where: Base-Base interactions energy: -687.494 where: short stacking energy: -306.391 Base-Backbone interact. energy: -0.117 local terms energy: -332.627504 where: bonds (distance) C4'-P energy: -59.643 bonds (distance) P-C4' energy: -66.162 flat angles C4'-P-C4' energy: -68.355 flat angles P-C4'-P energy: -44.909 tors. eta vs tors. theta energy: -93.558 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: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -943.667296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.667296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.027629 (E_RNA) where: Base-Base interactions energy: -631.529 where: short stacking energy: -268.635 Base-Backbone interact. energy: 1.216 local terms energy: -313.714941 where: bonds (distance) C4'-P energy: -60.015 bonds (distance) P-C4' energy: -63.841 flat angles C4'-P-C4' energy: -64.436 flat angles P-C4'-P energy: -47.847 tors. eta vs tors. theta energy: -77.575 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: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -927.930345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.930345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.333451 (E_RNA) where: Base-Base interactions energy: -635.919 where: short stacking energy: -281.433 Base-Backbone interact. energy: -0.485 local terms energy: -291.930070 where: bonds (distance) C4'-P energy: -53.954 bonds (distance) P-C4' energy: -62.452 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -47.789 tors. eta vs tors. theta energy: -73.589 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: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -888.856792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.856792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.694468 (E_RNA) where: Base-Base interactions energy: -609.264 where: short stacking energy: -250.181 Base-Backbone interact. energy: 0.608 local terms energy: -286.038980 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -52.355 flat angles C4'-P-C4' energy: -62.162 flat angles P-C4'-P energy: -48.420 tors. eta vs tors. theta energy: -76.100 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -837.305688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.305688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.289359 (E_RNA) where: Base-Base interactions energy: -551.836 where: short stacking energy: -237.786 Base-Backbone interact. energy: -1.007 local terms energy: -286.445950 where: bonds (distance) C4'-P energy: -56.154 bonds (distance) P-C4' energy: -62.606 flat angles C4'-P-C4' energy: -64.445 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -62.603 Dist. restrs. and SS energy: 1.984 (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: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -822.314323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.314323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.897397 (E_RNA) where: Base-Base interactions energy: -563.979 where: short stacking energy: -232.589 Base-Backbone interact. energy: -1.110 local terms energy: -258.807767 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -64.073 flat angles C4'-P-C4' energy: -59.215 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -63.718 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: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -786.733969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.733969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.738309 (E_RNA) where: Base-Base interactions energy: -531.550 where: short stacking energy: -228.200 Base-Backbone interact. energy: -0.707 local terms energy: -255.481717 where: bonds (distance) C4'-P energy: -56.116 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -61.982 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -56.183 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: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -777.187084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.187084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.977321 (E_RNA) where: Base-Base interactions energy: -519.594 where: short stacking energy: -219.779 Base-Backbone interact. energy: 0.244 local terms energy: -259.627536 where: bonds (distance) C4'-P energy: -61.428 bonds (distance) P-C4' energy: -63.104 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -52.852 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: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1097.266349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.266349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.815395 (E_RNA) where: Base-Base interactions energy: -742.615 where: short stacking energy: -332.094 Base-Backbone interact. energy: -1.398 local terms energy: -353.802262 where: bonds (distance) C4'-P energy: -69.387 bonds (distance) P-C4' energy: -62.203 flat angles C4'-P-C4' energy: -72.209 flat angles P-C4'-P energy: -54.561 tors. eta vs tors. theta energy: -95.442 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: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1084.884114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.884114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.987898 (E_RNA) where: Base-Base interactions energy: -742.483 where: short stacking energy: -323.875 Base-Backbone interact. energy: -0.538 local terms energy: -342.966161 where: bonds (distance) C4'-P energy: -63.225 bonds (distance) P-C4' energy: -69.876 flat angles C4'-P-C4' energy: -66.242 flat angles P-C4'-P energy: -46.699 tors. eta vs tors. theta energy: -96.923 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1028.856812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.856812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.269119 (E_RNA) where: Base-Base interactions energy: -704.453 where: short stacking energy: -316.613 Base-Backbone interact. energy: -0.237 local terms energy: -324.578934 where: bonds (distance) C4'-P energy: -60.594 bonds (distance) P-C4' energy: -64.125 flat angles C4'-P-C4' energy: -69.476 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -93.114 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: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -957.699129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.699129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.391627 (E_RNA) where: Base-Base interactions energy: -655.502 where: short stacking energy: -289.296 Base-Backbone interact. energy: -0.133 local terms energy: -302.756330 where: bonds (distance) C4'-P energy: -54.243 bonds (distance) P-C4' energy: -55.701 flat angles C4'-P-C4' energy: -69.997 flat angles P-C4'-P energy: -41.381 tors. eta vs tors. theta energy: -81.435 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: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -929.362429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.362429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.114006 (E_RNA) where: Base-Base interactions energy: -626.305 where: short stacking energy: -273.702 Base-Backbone interact. energy: -0.672 local terms energy: -303.136276 where: bonds (distance) C4'-P energy: -61.346 bonds (distance) P-C4' energy: -57.715 flat angles C4'-P-C4' energy: -66.660 flat angles P-C4'-P energy: -48.309 tors. eta vs tors. theta energy: -69.106 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: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -896.734599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.734599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.661498 (E_RNA) where: Base-Base interactions energy: -606.866 where: short stacking energy: -253.829 Base-Backbone interact. energy: -1.051 local terms energy: -289.743992 where: bonds (distance) C4'-P energy: -57.364 bonds (distance) P-C4' energy: -58.948 flat angles C4'-P-C4' energy: -63.980 flat angles P-C4'-P energy: -42.733 tors. eta vs tors. theta energy: -66.719 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -856.611463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.611463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.009228 (E_RNA) where: Base-Base interactions energy: -591.629 where: short stacking energy: -240.072 Base-Backbone interact. energy: -1.876 local terms energy: -263.504147 where: bonds (distance) C4'-P energy: -56.519 bonds (distance) P-C4' energy: -56.447 flat angles C4'-P-C4' energy: -57.013 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -63.277 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: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -816.358351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.358351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.659787 (E_RNA) where: Base-Base interactions energy: -537.084 where: short stacking energy: -222.754 Base-Backbone interact. energy: 0.744 local terms energy: -280.320478 where: bonds (distance) C4'-P energy: -51.742 bonds (distance) P-C4' energy: -58.772 flat angles C4'-P-C4' energy: -61.450 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -69.017 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: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -787.813825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.813825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.764648 (E_RNA) where: Base-Base interactions energy: -514.504 where: short stacking energy: -223.189 Base-Backbone interact. energy: -1.952 local terms energy: -274.308979 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -65.115 flat angles P-C4'-P energy: -47.530 tors. eta vs tors. theta energy: -62.680 Dist. restrs. and SS energy: 2.951 (S_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: 41 Temperature: 1.350000 Total energy: -755.084191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.084191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.858970 (E_RNA) where: Base-Base interactions energy: -505.787 where: short stacking energy: -212.544 Base-Backbone interact. energy: 0.031 local terms energy: -250.103182 where: bonds (distance) C4'-P energy: -59.857 bonds (distance) P-C4' energy: -60.734 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -43.404 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: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1103.243728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.243728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.190527 (E_RNA) where: Base-Base interactions energy: -754.464 where: short stacking energy: -332.791 Base-Backbone interact. energy: -3.022 local terms energy: -346.704079 where: bonds (distance) C4'-P energy: -68.311 bonds (distance) P-C4' energy: -69.028 flat angles C4'-P-C4' energy: -65.952 flat angles P-C4'-P energy: -49.928 tors. eta vs tors. theta energy: -93.486 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: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1088.480194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.480194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.819024 (E_RNA) where: Base-Base interactions energy: -749.478 where: short stacking energy: -329.328 Base-Backbone interact. energy: -0.959 local terms energy: -338.381572 where: bonds (distance) C4'-P energy: -60.482 bonds (distance) P-C4' energy: -57.544 flat angles C4'-P-C4' energy: -74.781 flat angles P-C4'-P energy: -51.313 tors. eta vs tors. theta energy: -94.262 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: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1038.227565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.227565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.328093 (E_RNA) where: Base-Base interactions energy: -693.385 where: short stacking energy: -311.810 Base-Backbone interact. energy: -3.422 local terms energy: -342.521541 where: bonds (distance) C4'-P energy: -63.107 bonds (distance) P-C4' energy: -65.506 flat angles C4'-P-C4' energy: -65.228 flat angles P-C4'-P energy: -49.811 tors. eta vs tors. theta energy: -98.869 Dist. restrs. and SS energy: 1.101 (S_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: 42 Temperature: 1.050000 Total energy: -938.558827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.558827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.120486 (E_RNA) where: Base-Base interactions energy: -633.044 where: short stacking energy: -278.744 Base-Backbone interact. energy: -2.741 local terms energy: -303.335422 where: bonds (distance) C4'-P energy: -63.680 bonds (distance) P-C4' energy: -53.239 flat angles C4'-P-C4' energy: -63.347 flat angles P-C4'-P energy: -42.882 tors. eta vs tors. theta energy: -80.189 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: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -968.219009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.219009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.789535 (E_RNA) where: Base-Base interactions energy: -654.903 where: short stacking energy: -300.064 Base-Backbone interact. energy: 0.566 local terms energy: -315.452681 where: bonds (distance) C4'-P energy: -59.536 bonds (distance) P-C4' energy: -63.918 flat angles C4'-P-C4' energy: -64.081 flat angles P-C4'-P energy: -42.864 tors. eta vs tors. theta energy: -85.053 Dist. restrs. and SS energy: 1.571 (S_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: 42 Temperature: 1.150000 Total energy: -890.956752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.956752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.182195 (E_RNA) where: Base-Base interactions energy: -602.020 where: short stacking energy: -266.732 Base-Backbone interact. energy: -0.633 local terms energy: -290.528907 where: bonds (distance) C4'-P energy: -51.782 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -62.476 flat angles P-C4'-P energy: -43.152 tors. eta vs tors. theta energy: -76.614 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -858.469191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.469191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.648923 (E_RNA) where: Base-Base interactions energy: -570.295 where: short stacking energy: -260.768 Base-Backbone interact. energy: 1.234 local terms energy: -290.587642 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -65.884 flat angles C4'-P-C4' energy: -67.475 flat angles P-C4'-P energy: -45.026 tors. eta vs tors. theta energy: -61.603 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: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -823.085968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.085968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.785348 (E_RNA) where: Base-Base interactions energy: -552.671 where: short stacking energy: -229.365 Base-Backbone interact. energy: -0.073 local terms energy: -272.041236 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -67.709 flat angles P-C4'-P energy: -38.656 tors. eta vs tors. theta energy: -61.147 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: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -785.465644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.465644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.100190 (E_RNA) where: Base-Base interactions energy: -527.276 where: short stacking energy: -208.071 Base-Backbone interact. energy: -0.376 local terms energy: -258.447991 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -62.922 flat angles C4'-P-C4' energy: -60.672 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -50.482 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: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -750.692950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.692950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.079453 (E_RNA) where: Base-Base interactions energy: -516.905 where: short stacking energy: -211.944 Base-Backbone interact. energy: 2.580 local terms energy: -236.754699 where: bonds (distance) C4'-P energy: -61.141 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -50.926 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: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1097.949723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.949723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.446082 (E_RNA) where: Base-Base interactions energy: -753.791 where: short stacking energy: -335.759 Base-Backbone interact. energy: -0.435 local terms energy: -345.220040 where: bonds (distance) C4'-P energy: -64.151 bonds (distance) P-C4' energy: -69.325 flat angles C4'-P-C4' energy: -69.200 flat angles P-C4'-P energy: -45.041 tors. eta vs tors. theta energy: -97.502 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: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1071.683305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.683305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.219731 (E_RNA) where: Base-Base interactions energy: -733.658 where: short stacking energy: -336.456 Base-Backbone interact. energy: -0.872 local terms energy: -337.689824 where: bonds (distance) C4'-P energy: -60.580 bonds (distance) P-C4' energy: -64.694 flat angles C4'-P-C4' energy: -74.678 flat angles P-C4'-P energy: -44.070 tors. eta vs tors. theta energy: -93.667 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: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1046.216861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.216861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.714732 (E_RNA) where: Base-Base interactions energy: -702.171 where: short stacking energy: -333.928 Base-Backbone interact. energy: -0.603 local terms energy: -343.940699 where: bonds (distance) C4'-P energy: -67.067 bonds (distance) P-C4' energy: -55.638 flat angles C4'-P-C4' energy: -68.534 flat angles P-C4'-P energy: -48.057 tors. eta vs tors. theta energy: -104.644 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: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -952.595305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.595305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.915227 (E_RNA) where: Base-Base interactions energy: -656.134 where: short stacking energy: -286.055 Base-Backbone interact. energy: -1.252 local terms energy: -296.528942 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -58.037 flat angles C4'-P-C4' energy: -71.640 flat angles P-C4'-P energy: -39.813 tors. eta vs tors. theta energy: -75.041 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -954.915670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.915670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.994750 (E_RNA) where: Base-Base interactions energy: -641.667 where: short stacking energy: -262.384 Base-Backbone interact. energy: -1.695 local terms energy: -313.633067 where: bonds (distance) C4'-P energy: -59.627 bonds (distance) P-C4' energy: -66.487 flat angles C4'-P-C4' energy: -72.585 flat angles P-C4'-P energy: -42.657 tors. eta vs tors. theta energy: -72.276 Dist. restrs. and SS energy: 2.079 (S_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: 43 Temperature: 1.150000 Total energy: -881.112070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.112070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.222316 (E_RNA) where: Base-Base interactions energy: -581.929 where: short stacking energy: -268.666 Base-Backbone interact. energy: -0.290 local terms energy: -300.003644 where: bonds (distance) C4'-P energy: -56.197 bonds (distance) P-C4' energy: -57.114 flat angles C4'-P-C4' energy: -61.406 flat angles P-C4'-P energy: -48.839 tors. eta vs tors. theta energy: -76.447 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: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -823.882139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.882139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.581043 (E_RNA) where: Base-Base interactions energy: -558.887 where: short stacking energy: -227.716 Base-Backbone interact. energy: -0.609 local terms energy: -265.084849 where: bonds (distance) C4'-P energy: -62.171 bonds (distance) P-C4' energy: -57.851 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -65.470 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: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -814.186248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.186248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.509058 (E_RNA) where: Base-Base interactions energy: -544.378 where: short stacking energy: -228.930 Base-Backbone interact. energy: -0.979 local terms energy: -271.151773 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -57.524 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -68.536 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: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -767.830714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.830714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.203750 (E_RNA) where: Base-Base interactions energy: -524.040 where: short stacking energy: -206.838 Base-Backbone interact. energy: -0.445 local terms energy: -244.718123 where: bonds (distance) C4'-P energy: -55.307 bonds (distance) P-C4' energy: -57.245 flat angles C4'-P-C4' energy: -58.352 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 1.373 (S_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: 43 Temperature: 1.350000 Total energy: -759.512555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.512555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.945592 (E_RNA) where: Base-Base interactions energy: -528.669 where: short stacking energy: -219.991 Base-Backbone interact. energy: 2.200 local terms energy: -235.476543 where: bonds (distance) C4'-P energy: -50.268 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -63.528 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -52.983 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: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1094.817340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.817340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.653539 (E_RNA) where: Base-Base interactions energy: -753.874 where: short stacking energy: -344.085 Base-Backbone interact. energy: 1.963 local terms energy: -343.742361 where: bonds (distance) C4'-P energy: -58.933 bonds (distance) P-C4' energy: -65.920 flat angles C4'-P-C4' energy: -74.715 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -102.302 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: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1054.693611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.693611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.156595 (E_RNA) where: Base-Base interactions energy: -716.261 where: short stacking energy: -318.798 Base-Backbone interact. energy: -0.833 local terms energy: -338.063253 where: bonds (distance) C4'-P energy: -69.659 bonds (distance) P-C4' energy: -60.348 flat angles C4'-P-C4' energy: -72.603 flat angles P-C4'-P energy: -51.220 tors. eta vs tors. theta energy: -84.234 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: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1029.463477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.463477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.827993 (E_RNA) where: Base-Base interactions energy: -693.426 where: short stacking energy: -301.198 Base-Backbone interact. energy: -2.074 local terms energy: -335.327854 where: bonds (distance) C4'-P energy: -59.725 bonds (distance) P-C4' energy: -64.286 flat angles C4'-P-C4' energy: -71.013 flat angles P-C4'-P energy: -48.550 tors. eta vs tors. theta energy: -91.754 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: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -964.081438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.081438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.667040 (E_RNA) where: Base-Base interactions energy: -658.719 where: short stacking energy: -275.302 Base-Backbone interact. energy: -0.852 local terms energy: -305.096154 where: bonds (distance) C4'-P energy: -64.247 bonds (distance) P-C4' energy: -63.258 flat angles C4'-P-C4' energy: -60.518 flat angles P-C4'-P energy: -43.673 tors. eta vs tors. theta energy: -73.401 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: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -959.456848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.456848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.738220 (E_RNA) where: Base-Base interactions energy: -646.490 where: short stacking energy: -297.078 Base-Backbone interact. energy: -0.376 local terms energy: -313.871722 where: bonds (distance) C4'-P energy: -55.904 bonds (distance) P-C4' energy: -61.789 flat angles C4'-P-C4' energy: -64.385 flat angles P-C4'-P energy: -50.546 tors. eta vs tors. theta energy: -81.247 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: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -922.110985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.110985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.697615 (E_RNA) where: Base-Base interactions energy: -640.578 where: short stacking energy: -273.428 Base-Backbone interact. energy: 1.571 local terms energy: -283.690427 where: bonds (distance) C4'-P energy: -60.298 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -65.261 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -76.521 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: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -851.731052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.731052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.708412 (E_RNA) where: Base-Base interactions energy: -583.404 where: short stacking energy: -260.691 Base-Backbone interact. energy: -0.507 local terms energy: -268.798154 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -60.396 flat angles C4'-P-C4' energy: -50.388 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -74.842 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: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -819.762069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.762069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.229794 (E_RNA) where: Base-Base interactions energy: -557.286 where: short stacking energy: -236.728 Base-Backbone interact. energy: -2.144 local terms energy: -260.799514 where: bonds (distance) C4'-P energy: -61.530 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -65.118 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -58.857 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: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -800.012172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.012172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.672379 (E_RNA) where: Base-Base interactions energy: -555.106 where: short stacking energy: -232.308 Base-Backbone interact. energy: -0.501 local terms energy: -245.065382 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -57.320 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -52.657 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: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -757.772900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.772900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.891973 (E_RNA) where: Base-Base interactions energy: -522.770 where: short stacking energy: -217.801 Base-Backbone interact. energy: -0.950 local terms energy: -236.172494 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -57.544 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -50.504 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: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1097.507117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.507117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.987094 (E_RNA) where: Base-Base interactions energy: -754.684 where: short stacking energy: -317.218 Base-Backbone interact. energy: -0.555 local terms energy: -343.748224 where: bonds (distance) C4'-P energy: -62.664 bonds (distance) P-C4' energy: -63.910 flat angles C4'-P-C4' energy: -74.609 flat angles P-C4'-P energy: -52.334 tors. eta vs tors. theta energy: -90.232 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1060.683982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.683982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.264582 (E_RNA) where: Base-Base interactions energy: -723.966 where: short stacking energy: -328.569 Base-Backbone interact. energy: -1.122 local terms energy: -336.176730 where: bonds (distance) C4'-P energy: -51.787 bonds (distance) P-C4' energy: -70.397 flat angles C4'-P-C4' energy: -73.355 flat angles P-C4'-P energy: -51.276 tors. eta vs tors. theta energy: -89.361 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: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1024.356107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.356107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.685196 (E_RNA) where: Base-Base interactions energy: -706.691 where: short stacking energy: -319.888 Base-Backbone interact. energy: -1.524 local terms energy: -317.469463 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -64.711 flat angles C4'-P-C4' energy: -68.233 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -93.591 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: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -990.441494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.441494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.301822 (E_RNA) where: Base-Base interactions energy: -665.139 where: short stacking energy: -300.930 Base-Backbone interact. energy: 1.112 local terms energy: -327.275520 where: bonds (distance) C4'-P energy: -65.390 bonds (distance) P-C4' energy: -61.836 flat angles C4'-P-C4' energy: -70.145 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -90.351 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: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -920.721702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.721702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.550580 (E_RNA) where: Base-Base interactions energy: -637.720 where: short stacking energy: -277.726 Base-Backbone interact. energy: -0.265 local terms energy: -284.565229 where: bonds (distance) C4'-P energy: -49.619 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -61.196 flat angles P-C4'-P energy: -46.530 tors. eta vs tors. theta energy: -74.397 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: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -892.564614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.564614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.839779 (E_RNA) where: Base-Base interactions energy: -618.069 where: short stacking energy: -271.483 Base-Backbone interact. energy: -1.997 local terms energy: -273.773641 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -56.291 flat angles C4'-P-C4' energy: -60.451 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -70.320 Dist. restrs. and SS energy: 1.275 (S_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: 45 Temperature: 1.200000 Total energy: -882.311489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.311489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.928543 (E_RNA) where: Base-Base interactions energy: -603.066 where: short stacking energy: -263.764 Base-Backbone interact. energy: 0.131 local terms energy: -281.992590 where: bonds (distance) C4'-P energy: -53.881 bonds (distance) P-C4' energy: -65.643 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -75.460 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -846.783172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.783172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.759451 (E_RNA) where: Base-Base interactions energy: -579.844 where: short stacking energy: -259.244 Base-Backbone interact. energy: -0.453 local terms energy: -268.462443 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -62.786 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -65.719 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: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -807.985169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.985169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.019475 (E_RNA) where: Base-Base interactions energy: -549.204 where: short stacking energy: -232.244 Base-Backbone interact. energy: -1.455 local terms energy: -258.360508 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -60.425 flat angles C4'-P-C4' energy: -57.574 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -57.744 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: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -728.014363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.014363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.957215 (E_RNA) where: Base-Base interactions energy: -496.603 where: short stacking energy: -211.103 Base-Backbone interact. energy: -1.541 local terms energy: -230.814114 where: bonds (distance) C4'-P energy: -53.372 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -57.353 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1099.612431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.612431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.569583 (E_RNA) where: Base-Base interactions energy: -745.589 where: short stacking energy: -330.584 Base-Backbone interact. energy: -1.680 local terms energy: -353.300837 where: bonds (distance) C4'-P energy: -62.578 bonds (distance) P-C4' energy: -60.841 flat angles C4'-P-C4' energy: -74.831 flat angles P-C4'-P energy: -53.863 tors. eta vs tors. theta energy: -101.188 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: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1102.756691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.756691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.938155 (E_RNA) where: Base-Base interactions energy: -740.309 where: short stacking energy: -324.780 Base-Backbone interact. energy: -1.697 local terms energy: -360.931969 where: bonds (distance) C4'-P energy: -61.653 bonds (distance) P-C4' energy: -68.019 flat angles C4'-P-C4' energy: -76.823 flat angles P-C4'-P energy: -57.176 tors. eta vs tors. theta energy: -97.260 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: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1025.096079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.096079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.900064 (E_RNA) where: Base-Base interactions energy: -693.111 where: short stacking energy: -319.722 Base-Backbone interact. energy: -1.212 local terms energy: -333.577056 where: bonds (distance) C4'-P energy: -56.848 bonds (distance) P-C4' energy: -64.642 flat angles C4'-P-C4' energy: -71.860 flat angles P-C4'-P energy: -42.077 tors. eta vs tors. theta energy: -98.150 Dist. restrs. and SS energy: 2.804 (S_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: 46 Temperature: 1.050000 Total energy: -973.969028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.969028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.616563 (E_RNA) where: Base-Base interactions energy: -657.375 where: short stacking energy: -281.640 Base-Backbone interact. energy: -1.098 local terms energy: -316.143625 where: bonds (distance) C4'-P energy: -58.505 bonds (distance) P-C4' energy: -53.891 flat angles C4'-P-C4' energy: -69.565 flat angles P-C4'-P energy: -48.544 tors. eta vs tors. theta energy: -85.638 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -937.002201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.002201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.510248 (E_RNA) where: Base-Base interactions energy: -618.219 where: short stacking energy: -282.207 Base-Backbone interact. energy: -0.292 local terms energy: -318.999134 where: bonds (distance) C4'-P energy: -60.791 bonds (distance) P-C4' energy: -63.869 flat angles C4'-P-C4' energy: -70.147 flat angles P-C4'-P energy: -48.851 tors. eta vs tors. theta energy: -75.342 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: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -902.088565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.088565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.369062 (E_RNA) where: Base-Base interactions energy: -617.894 where: short stacking energy: -277.925 Base-Backbone interact. energy: -0.219 local terms energy: -287.256287 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -68.601 flat angles C4'-P-C4' energy: -56.927 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -71.515 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: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -883.601690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.601690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.588233 (E_RNA) where: Base-Base interactions energy: -606.481 where: short stacking energy: -252.478 Base-Backbone interact. energy: -0.083 local terms energy: -279.024153 where: bonds (distance) C4'-P energy: -57.486 bonds (distance) P-C4' energy: -56.368 flat angles C4'-P-C4' energy: -57.233 flat angles P-C4'-P energy: -48.094 tors. eta vs tors. theta energy: -59.843 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -801.332060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.332060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.143450 (E_RNA) where: Base-Base interactions energy: -544.997 where: short stacking energy: -216.695 Base-Backbone interact. energy: -0.502 local terms energy: -256.644596 where: bonds (distance) C4'-P energy: -60.267 bonds (distance) P-C4' energy: -56.197 flat angles C4'-P-C4' energy: -53.905 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -784.800840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.800840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.430236 (E_RNA) where: Base-Base interactions energy: -538.703 where: short stacking energy: -233.929 Base-Backbone interact. energy: -0.402 local terms energy: -247.324754 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -49.352 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -62.306 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -764.183232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.183232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.894289 (E_RNA) where: Base-Base interactions energy: -519.512 where: short stacking energy: -216.626 Base-Backbone interact. energy: -1.591 local terms energy: -244.792089 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -57.580 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -59.553 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: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1078.162363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.162363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.572737 (E_RNA) where: Base-Base interactions energy: -745.479 where: short stacking energy: -334.197 Base-Backbone interact. energy: -0.681 local terms energy: -332.411760 where: bonds (distance) C4'-P energy: -58.727 bonds (distance) P-C4' energy: -64.086 flat angles C4'-P-C4' energy: -62.085 flat angles P-C4'-P energy: -52.355 tors. eta vs tors. theta energy: -95.159 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: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1069.465533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.465533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.764047 (E_RNA) where: Base-Base interactions energy: -736.293 where: short stacking energy: -313.340 Base-Backbone interact. energy: -1.396 local terms energy: -333.074351 where: bonds (distance) C4'-P energy: -65.522 bonds (distance) P-C4' energy: -62.295 flat angles C4'-P-C4' energy: -64.583 flat angles P-C4'-P energy: -52.548 tors. eta vs tors. theta energy: -88.126 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: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -997.352759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.352759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.878974 (E_RNA) where: Base-Base interactions energy: -667.780 where: short stacking energy: -308.759 Base-Backbone interact. energy: -2.344 local terms energy: -327.755036 where: bonds (distance) C4'-P energy: -53.584 bonds (distance) P-C4' energy: -61.232 flat angles C4'-P-C4' energy: -74.521 flat angles P-C4'-P energy: -47.189 tors. eta vs tors. theta energy: -91.230 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: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -973.724889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.724889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.510661 (E_RNA) where: Base-Base interactions energy: -651.979 where: short stacking energy: -290.950 Base-Backbone interact. energy: 0.561 local terms energy: -323.092659 where: bonds (distance) C4'-P energy: -57.148 bonds (distance) P-C4' energy: -64.233 flat angles C4'-P-C4' energy: -64.983 flat angles P-C4'-P energy: -47.640 tors. eta vs tors. theta energy: -89.088 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: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -920.018640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.018640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.057398 (E_RNA) where: Base-Base interactions energy: -620.975 where: short stacking energy: -266.166 Base-Backbone interact. energy: -3.031 local terms energy: -297.051592 where: bonds (distance) C4'-P energy: -57.698 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -68.600 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -77.565 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: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -887.794128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.794128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.220543 (E_RNA) where: Base-Base interactions energy: -604.257 where: short stacking energy: -253.960 Base-Backbone interact. energy: -0.728 local terms energy: -283.234691 where: bonds (distance) C4'-P energy: -58.183 bonds (distance) P-C4' energy: -62.612 flat angles C4'-P-C4' energy: -55.373 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -67.539 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: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -860.439329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.439329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.839165 (E_RNA) where: Base-Base interactions energy: -589.247 where: short stacking energy: -252.443 Base-Backbone interact. energy: -1.018 local terms energy: -271.574283 where: bonds (distance) C4'-P energy: -55.041 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -61.276 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -67.147 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -822.364857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.364857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.254687 (E_RNA) where: Base-Base interactions energy: -570.537 where: short stacking energy: -240.157 Base-Backbone interact. energy: -0.787 local terms energy: -251.931269 where: bonds (distance) C4'-P energy: -59.609 bonds (distance) P-C4' energy: -62.479 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -55.305 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: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -819.922461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.922461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.890551 (E_RNA) where: Base-Base interactions energy: -549.547 where: short stacking energy: -242.126 Base-Backbone interact. energy: -1.878 local terms energy: -269.464914 where: bonds (distance) C4'-P energy: -58.651 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -64.549 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -64.807 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: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -737.556595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.556595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.545549 (E_RNA) where: Base-Base interactions energy: -515.475 where: short stacking energy: -209.785 Base-Backbone interact. energy: -0.667 local terms energy: -222.403560 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -60.190 flat angles P-C4'-P energy: -41.408 tors. eta vs tors. theta energy: -38.503 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: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1092.741984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.741984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.817491 (E_RNA) where: Base-Base interactions energy: -747.026 where: short stacking energy: -328.051 Base-Backbone interact. energy: -0.624 local terms energy: -346.168359 where: bonds (distance) C4'-P energy: -70.117 bonds (distance) P-C4' energy: -62.295 flat angles C4'-P-C4' energy: -78.417 flat angles P-C4'-P energy: -42.973 tors. eta vs tors. theta energy: -92.368 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: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1068.899371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.899371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.908751 (E_RNA) where: Base-Base interactions energy: -724.453 where: short stacking energy: -309.733 Base-Backbone interact. energy: -2.255 local terms energy: -343.200293 where: bonds (distance) C4'-P energy: -58.823 bonds (distance) P-C4' energy: -59.015 flat angles C4'-P-C4' energy: -74.198 flat angles P-C4'-P energy: -55.650 tors. eta vs tors. theta energy: -95.514 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: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1015.607128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.607128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.046796 (E_RNA) where: Base-Base interactions energy: -703.179 where: short stacking energy: -291.821 Base-Backbone interact. energy: -0.982 local terms energy: -311.885345 where: bonds (distance) C4'-P energy: -55.713 bonds (distance) P-C4' energy: -68.863 flat angles C4'-P-C4' energy: -69.650 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -75.709 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: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -952.969356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.969356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.624082 (E_RNA) where: Base-Base interactions energy: -647.382 where: short stacking energy: -283.348 Base-Backbone interact. energy: -1.150 local terms energy: -306.091584 where: bonds (distance) C4'-P energy: -62.315 bonds (distance) P-C4' energy: -55.293 flat angles C4'-P-C4' energy: -70.415 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -77.709 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: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -921.667215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.667215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.706035 (E_RNA) where: Base-Base interactions energy: -629.409 where: short stacking energy: -266.072 Base-Backbone interact. energy: -1.344 local terms energy: -291.952371 where: bonds (distance) C4'-P energy: -58.151 bonds (distance) P-C4' energy: -61.136 flat angles C4'-P-C4' energy: -67.153 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -76.255 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: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -879.188828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.188828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.691259 (E_RNA) where: Base-Base interactions energy: -616.280 where: short stacking energy: -262.756 Base-Backbone interact. energy: -1.952 local terms energy: -261.459183 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -66.976 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -68.080 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: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -828.905591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.905591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.809710 (E_RNA) where: Base-Base interactions energy: -547.662 where: short stacking energy: -244.082 Base-Backbone interact. energy: 0.343 local terms energy: -282.490566 where: bonds (distance) C4'-P energy: -59.989 bonds (distance) P-C4' energy: -67.852 flat angles C4'-P-C4' energy: -65.079 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -56.614 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -833.179562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.179562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.882888 (E_RNA) where: Base-Base interactions energy: -570.638 where: short stacking energy: -237.731 Base-Backbone interact. energy: -0.139 local terms energy: -263.105913 where: bonds (distance) C4'-P energy: -52.367 bonds (distance) P-C4' energy: -63.567 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -60.676 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: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -800.903755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.903755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.635440 (E_RNA) where: Base-Base interactions energy: -555.640 where: short stacking energy: -240.182 Base-Backbone interact. energy: 0.722 local terms energy: -246.717692 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -55.556 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -62.489 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: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -787.898107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.898107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.662367 (E_RNA) where: Base-Base interactions energy: -556.981 where: short stacking energy: -232.467 Base-Backbone interact. energy: -1.615 local terms energy: -231.066285 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -61.533 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1091.263511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.263511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.633058 (E_RNA) where: Base-Base interactions energy: -764.016 where: short stacking energy: -327.868 Base-Backbone interact. energy: 0.386 local terms energy: -328.003455 where: bonds (distance) C4'-P energy: -57.733 bonds (distance) P-C4' energy: -59.290 flat angles C4'-P-C4' energy: -74.373 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -98.369 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: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1054.838672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.838672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.421230 (E_RNA) where: Base-Base interactions energy: -713.452 where: short stacking energy: -293.591 Base-Backbone interact. energy: -1.880 local terms energy: -341.089344 where: bonds (distance) C4'-P energy: -64.661 bonds (distance) P-C4' energy: -64.172 flat angles C4'-P-C4' energy: -71.326 flat angles P-C4'-P energy: -48.796 tors. eta vs tors. theta energy: -92.135 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: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1006.094506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.094506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.340748 (E_RNA) where: Base-Base interactions energy: -681.018 where: short stacking energy: -291.421 Base-Backbone interact. energy: -1.300 local terms energy: -325.023631 where: bonds (distance) C4'-P energy: -51.887 bonds (distance) P-C4' energy: -68.067 flat angles C4'-P-C4' energy: -71.972 flat angles P-C4'-P energy: -48.466 tors. eta vs tors. theta energy: -84.633 Dist. restrs. and SS energy: 1.246 (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: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -970.421658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.421658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.513777 (E_RNA) where: Base-Base interactions energy: -653.855 where: short stacking energy: -283.390 Base-Backbone interact. energy: -0.200 local terms energy: -317.458688 where: bonds (distance) C4'-P energy: -60.187 bonds (distance) P-C4' energy: -65.640 flat angles C4'-P-C4' energy: -66.880 flat angles P-C4'-P energy: -41.073 tors. eta vs tors. theta energy: -83.678 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: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -931.214001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.214001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.219612 (E_RNA) where: Base-Base interactions energy: -637.765 where: short stacking energy: -268.720 Base-Backbone interact. energy: 1.570 local terms energy: -296.024566 where: bonds (distance) C4'-P energy: -60.988 bonds (distance) P-C4' energy: -65.151 flat angles C4'-P-C4' energy: -56.389 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -76.024 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -901.579365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.579365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.079199 (E_RNA) where: Base-Base interactions energy: -624.604 where: short stacking energy: -261.036 Base-Backbone interact. energy: 0.275 local terms energy: -278.750406 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -53.196 flat angles C4'-P-C4' energy: -68.490 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -70.576 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: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -854.741638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.741638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.452720 (E_RNA) where: Base-Base interactions energy: -576.956 where: short stacking energy: -234.236 Base-Backbone interact. energy: -1.256 local terms energy: -277.240224 where: bonds (distance) C4'-P energy: -61.981 bonds (distance) P-C4' energy: -53.813 flat angles C4'-P-C4' energy: -65.919 flat angles P-C4'-P energy: -40.663 tors. eta vs tors. theta energy: -54.865 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: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -827.105453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.105453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.026926 (E_RNA) where: Base-Base interactions energy: -564.182 where: short stacking energy: -246.409 Base-Backbone interact. energy: -0.432 local terms energy: -263.413229 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -73.189 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: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -822.942057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.942057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.519813 (E_RNA) where: Base-Base interactions energy: -558.290 where: short stacking energy: -228.467 Base-Backbone interact. energy: -1.298 local terms energy: -266.931614 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -55.944 flat angles C4'-P-C4' energy: -68.210 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -60.715 Dist. restrs. and SS energy: 3.578 (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: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -774.407039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.407039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.277335 (E_RNA) where: Base-Base interactions energy: -528.678 where: short stacking energy: -236.078 Base-Backbone interact. energy: -1.324 local terms energy: -246.275010 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -55.927 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -61.879 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: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1087.713094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.713094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.021128 (E_RNA) where: Base-Base interactions energy: -742.091 where: short stacking energy: -344.217 Base-Backbone interact. energy: -1.288 local terms energy: -344.641943 where: bonds (distance) C4'-P energy: -60.443 bonds (distance) P-C4' energy: -61.653 flat angles C4'-P-C4' energy: -79.882 flat angles P-C4'-P energy: -48.823 tors. eta vs tors. theta energy: -93.840 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: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1069.032553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.032553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.538734 (E_RNA) where: Base-Base interactions energy: -729.554 where: short stacking energy: -329.787 Base-Backbone interact. energy: -1.052 local terms energy: -338.932549 where: bonds (distance) C4'-P energy: -69.875 bonds (distance) P-C4' energy: -63.018 flat angles C4'-P-C4' energy: -69.851 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -94.342 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: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1009.839202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.839202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.697887 (E_RNA) where: Base-Base interactions energy: -689.632 where: short stacking energy: -299.267 Base-Backbone interact. energy: -0.322 local terms energy: -320.743456 where: bonds (distance) C4'-P energy: -55.830 bonds (distance) P-C4' energy: -63.250 flat angles C4'-P-C4' energy: -73.537 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -91.828 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: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -970.123263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.123263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.699701 (E_RNA) where: Base-Base interactions energy: -659.413 where: short stacking energy: -294.009 Base-Backbone interact. energy: -0.772 local terms energy: -310.514740 where: bonds (distance) C4'-P energy: -56.791 bonds (distance) P-C4' energy: -63.652 flat angles C4'-P-C4' energy: -67.125 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -85.324 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: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -958.438540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.438540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.615570 (E_RNA) where: Base-Base interactions energy: -652.822 where: short stacking energy: -280.900 Base-Backbone interact. energy: -0.324 local terms energy: -308.469061 where: bonds (distance) C4'-P energy: -58.458 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -69.472 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -82.170 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: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -915.316802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.316802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.746537 (E_RNA) where: Base-Base interactions energy: -614.987 where: short stacking energy: -266.039 Base-Backbone interact. energy: -0.589 local terms energy: -300.170439 where: bonds (distance) C4'-P energy: -52.042 bonds (distance) P-C4' energy: -58.886 flat angles C4'-P-C4' energy: -59.444 flat angles P-C4'-P energy: -47.042 tors. eta vs tors. theta energy: -82.757 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: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -839.534909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.534909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.091123 (E_RNA) where: Base-Base interactions energy: -573.118 where: short stacking energy: -263.010 Base-Backbone interact. energy: -1.363 local terms energy: -266.610365 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -54.914 flat angles C4'-P-C4' energy: -64.070 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -67.525 Dist. restrs. and SS energy: 1.556 (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: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -877.096038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.096038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.417906 (E_RNA) where: Base-Base interactions energy: -605.278 where: short stacking energy: -267.126 Base-Backbone interact. energy: -0.895 local terms energy: -271.244260 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -61.262 flat angles P-C4'-P energy: -40.416 tors. eta vs tors. theta energy: -69.094 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: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -787.706790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.706790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.343018 (E_RNA) where: Base-Base interactions energy: -532.830 where: short stacking energy: -226.146 Base-Backbone interact. energy: 0.511 local terms energy: -257.023885 where: bonds (distance) C4'-P energy: -56.418 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -60.060 Dist. restrs. and SS energy: 1.636 (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: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -758.222667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.222667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.769438 (E_RNA) where: Base-Base interactions energy: -506.040 where: short stacking energy: -209.216 Base-Backbone interact. energy: 0.835 local terms energy: -253.564551 where: bonds (distance) C4'-P energy: -57.964 bonds (distance) P-C4' energy: -61.590 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -46.232 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: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1085.477363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.477363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.156547 (E_RNA) where: Base-Base interactions energy: -736.275 where: short stacking energy: -324.537 Base-Backbone interact. energy: -1.442 local terms energy: -348.439379 where: bonds (distance) C4'-P energy: -69.832 bonds (distance) P-C4' energy: -68.267 flat angles C4'-P-C4' energy: -72.881 flat angles P-C4'-P energy: -48.955 tors. eta vs tors. theta energy: -88.504 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: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1059.089706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.089706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.348060 (E_RNA) where: Base-Base interactions energy: -747.040 where: short stacking energy: -318.527 Base-Backbone interact. energy: 0.772 local terms energy: -314.080686 where: bonds (distance) C4'-P energy: -54.165 bonds (distance) P-C4' energy: -58.596 flat angles C4'-P-C4' energy: -71.160 flat angles P-C4'-P energy: -42.567 tors. eta vs tors. theta energy: -87.593 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: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1001.338378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.338378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.579301 (E_RNA) where: Base-Base interactions energy: -684.643 where: short stacking energy: -300.762 Base-Backbone interact. energy: -2.020 local terms energy: -314.916339 where: bonds (distance) C4'-P energy: -59.525 bonds (distance) P-C4' energy: -62.655 flat angles C4'-P-C4' energy: -69.822 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -84.066 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: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -986.911798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.911798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.232743 (E_RNA) where: Base-Base interactions energy: -668.215 where: short stacking energy: -299.198 Base-Backbone interact. energy: -0.072 local terms energy: -319.945729 where: bonds (distance) C4'-P energy: -57.621 bonds (distance) P-C4' energy: -57.877 flat angles C4'-P-C4' energy: -62.025 flat angles P-C4'-P energy: -55.689 tors. eta vs tors. theta energy: -86.733 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: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -960.271367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.271367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.118561 (E_RNA) where: Base-Base interactions energy: -667.253 where: short stacking energy: -278.985 Base-Backbone interact. energy: 0.649 local terms energy: -297.514879 where: bonds (distance) C4'-P energy: -56.407 bonds (distance) P-C4' energy: -58.012 flat angles C4'-P-C4' energy: -59.904 flat angles P-C4'-P energy: -44.749 tors. eta vs tors. theta energy: -78.442 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -911.328340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.328340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.901475 (E_RNA) where: Base-Base interactions energy: -622.863 where: short stacking energy: -287.298 Base-Backbone interact. energy: 0.045 local terms energy: -289.082964 where: bonds (distance) C4'-P energy: -58.041 bonds (distance) P-C4' energy: -51.266 flat angles C4'-P-C4' energy: -59.242 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -86.358 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: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -884.510781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.510781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.592233 (E_RNA) where: Base-Base interactions energy: -607.966 where: short stacking energy: -281.588 Base-Backbone interact. energy: -0.668 local terms energy: -276.958704 where: bonds (distance) C4'-P energy: -51.361 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -70.876 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: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -811.876372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.876372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.666342 (E_RNA) where: Base-Base interactions energy: -547.628 where: short stacking energy: -245.637 Base-Backbone interact. energy: -0.447 local terms energy: -264.591036 where: bonds (distance) C4'-P energy: -58.151 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -65.157 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -59.234 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: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -793.789200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.789200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.426267 (E_RNA) where: Base-Base interactions energy: -547.652 where: short stacking energy: -225.368 Base-Backbone interact. energy: 0.183 local terms energy: -248.958199 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -55.780 flat angles C4'-P-C4' energy: -57.746 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -60.989 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: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -744.324265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.324265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.078910 (E_RNA) where: Base-Base interactions energy: -521.525 where: short stacking energy: -216.184 Base-Backbone interact. energy: -2.283 local terms energy: -221.270663 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -53.882 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -48.425 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: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1089.860227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.860227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.506135 (E_RNA) where: Base-Base interactions energy: -749.108 where: short stacking energy: -316.289 Base-Backbone interact. energy: -1.538 local terms energy: -339.859959 where: bonds (distance) C4'-P energy: -64.717 bonds (distance) P-C4' energy: -66.927 flat angles C4'-P-C4' energy: -71.142 flat angles P-C4'-P energy: -49.839 tors. eta vs tors. theta energy: -87.235 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: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1060.964457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.964457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.152029 (E_RNA) where: Base-Base interactions energy: -732.934 where: short stacking energy: -327.563 Base-Backbone interact. energy: 2.384 local terms energy: -331.601396 where: bonds (distance) C4'-P energy: -65.887 bonds (distance) P-C4' energy: -61.156 flat angles C4'-P-C4' energy: -70.995 flat angles P-C4'-P energy: -41.953 tors. eta vs tors. theta energy: -91.610 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: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -992.401559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.401559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.940383 (E_RNA) where: Base-Base interactions energy: -681.237 where: short stacking energy: -304.940 Base-Backbone interact. energy: -1.542 local terms energy: -310.161328 where: bonds (distance) C4'-P energy: -63.041 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -71.103 flat angles P-C4'-P energy: -44.621 tors. eta vs tors. theta energy: -81.243 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: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -985.308245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.308245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.302452 (E_RNA) where: Base-Base interactions energy: -660.624 where: short stacking energy: -286.551 Base-Backbone interact. energy: -1.123 local terms energy: -324.555092 where: bonds (distance) C4'-P energy: -54.852 bonds (distance) P-C4' energy: -59.734 flat angles C4'-P-C4' energy: -74.725 flat angles P-C4'-P energy: -52.553 tors. eta vs tors. theta energy: -82.691 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: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -964.793862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.793862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.091711 (E_RNA) where: Base-Base interactions energy: -668.552 where: short stacking energy: -287.472 Base-Backbone interact. energy: -2.252 local terms energy: -297.287514 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -57.092 flat angles C4'-P-C4' energy: -70.515 flat angles P-C4'-P energy: -42.746 tors. eta vs tors. theta energy: -76.857 Dist. restrs. and SS energy: 3.298 (S_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: 52 Temperature: 1.150000 Total energy: -935.872774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.872774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.873401 (E_RNA) where: Base-Base interactions energy: -640.193 where: short stacking energy: -274.240 Base-Backbone interact. energy: 0.269 local terms energy: -300.948954 where: bonds (distance) C4'-P energy: -58.502 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -64.786 flat angles P-C4'-P energy: -44.800 tors. eta vs tors. theta energy: -82.071 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -883.190669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.190669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.059278 (E_RNA) where: Base-Base interactions energy: -599.961 where: short stacking energy: -273.938 Base-Backbone interact. energy: 1.197 local terms energy: -285.295463 where: bonds (distance) C4'-P energy: -56.266 bonds (distance) P-C4' energy: -61.181 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -74.814 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: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -792.900412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.900412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.021111 (E_RNA) where: Base-Base interactions energy: -551.315 where: short stacking energy: -219.639 Base-Backbone interact. energy: -1.277 local terms energy: -243.428966 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -54.331 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -817.335104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.335104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.238139 (E_RNA) where: Base-Base interactions energy: -561.451 where: short stacking energy: -240.692 Base-Backbone interact. energy: -1.003 local terms energy: -255.784167 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -53.955 flat angles C4'-P-C4' energy: -63.130 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -61.680 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: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -745.800891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.800891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.378861 (E_RNA) where: Base-Base interactions energy: -505.490 where: short stacking energy: -220.388 Base-Backbone interact. energy: -2.244 local terms energy: -239.643943 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -53.848 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1115.376595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.376595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.156481 (E_RNA) where: Base-Base interactions energy: -754.333 where: short stacking energy: -341.013 Base-Backbone interact. energy: -0.597 local terms energy: -361.225957 where: bonds (distance) C4'-P energy: -67.014 bonds (distance) P-C4' energy: -69.299 flat angles C4'-P-C4' energy: -74.624 flat angles P-C4'-P energy: -53.787 tors. eta vs tors. theta energy: -96.501 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: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1050.570861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.570861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.783323 (E_RNA) where: Base-Base interactions energy: -733.510 where: short stacking energy: -304.970 Base-Backbone interact. energy: -1.298 local terms energy: -316.976094 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -75.570 flat angles P-C4'-P energy: -51.392 tors. eta vs tors. theta energy: -89.762 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: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1000.783971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.783971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.619762 (E_RNA) where: Base-Base interactions energy: -682.047 where: short stacking energy: -309.622 Base-Backbone interact. energy: -2.227 local terms energy: -317.345958 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -58.266 flat angles C4'-P-C4' energy: -72.460 flat angles P-C4'-P energy: -47.493 tors. eta vs tors. theta energy: -88.689 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: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1020.079378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.079378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.638211 (E_RNA) where: Base-Base interactions energy: -693.019 where: short stacking energy: -317.351 Base-Backbone interact. energy: 0.596 local terms energy: -331.215040 where: bonds (distance) C4'-P energy: -58.533 bonds (distance) P-C4' energy: -62.100 flat angles C4'-P-C4' energy: -65.199 flat angles P-C4'-P energy: -54.358 tors. eta vs tors. theta energy: -91.025 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -966.665457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.665457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.361740 (E_RNA) where: Base-Base interactions energy: -658.021 where: short stacking energy: -299.942 Base-Backbone interact. energy: -1.853 local terms energy: -307.487725 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -58.043 flat angles C4'-P-C4' energy: -68.737 flat angles P-C4'-P energy: -42.961 tors. eta vs tors. theta energy: -86.099 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: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -874.974502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.974502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.051619 (E_RNA) where: Base-Base interactions energy: -593.844 where: short stacking energy: -263.032 Base-Backbone interact. energy: -1.070 local terms energy: -281.137588 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -59.612 flat angles C4'-P-C4' energy: -62.521 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -71.607 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: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -866.465043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.465043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.262270 (E_RNA) where: Base-Base interactions energy: -606.861 where: short stacking energy: -267.802 Base-Backbone interact. energy: -1.165 local terms energy: -263.236374 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -69.219 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -73.368 Dist. restrs. and SS energy: 4.797 (S_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: 53 Temperature: 1.250000 Total energy: -779.178980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.178980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.638666 (E_RNA) where: Base-Base interactions energy: -526.514 where: short stacking energy: -219.222 Base-Backbone interact. energy: 0.010 local terms energy: -254.134769 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -57.712 flat angles C4'-P-C4' energy: -59.998 flat angles P-C4'-P energy: -40.300 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -813.551270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.551270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.709968 (E_RNA) where: Base-Base interactions energy: -553.625 where: short stacking energy: -232.192 Base-Backbone interact. energy: -0.389 local terms energy: -260.696040 where: bonds (distance) C4'-P energy: -62.150 bonds (distance) P-C4' energy: -52.392 flat angles C4'-P-C4' energy: -54.666 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -56.313 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: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -767.011143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.011143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.788792 (E_RNA) where: Base-Base interactions energy: -534.110 where: short stacking energy: -223.509 Base-Backbone interact. energy: 6.229 local terms energy: -239.907815 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -63.369 Dist. restrs. and SS energy: 0.778 (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: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1082.123217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.123217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.933627 (E_RNA) where: Base-Base interactions energy: -761.238 where: short stacking energy: -310.810 Base-Backbone interact. energy: 0.221 local terms energy: -321.916600 where: bonds (distance) C4'-P energy: -64.018 bonds (distance) P-C4' energy: -66.970 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -89.298 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: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1053.019276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.019276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.146148 (E_RNA) where: Base-Base interactions energy: -732.811 where: short stacking energy: -299.444 Base-Backbone interact. energy: -1.452 local terms energy: -320.882981 where: bonds (distance) C4'-P energy: -56.914 bonds (distance) P-C4' energy: -58.937 flat angles C4'-P-C4' energy: -74.236 flat angles P-C4'-P energy: -45.284 tors. eta vs tors. theta energy: -85.512 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: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1014.706666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.706666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.236157 (E_RNA) where: Base-Base interactions energy: -686.671 where: short stacking energy: -306.566 Base-Backbone interact. energy: -0.061 local terms energy: -328.504017 where: bonds (distance) C4'-P energy: -62.318 bonds (distance) P-C4' energy: -60.351 flat angles C4'-P-C4' energy: -69.084 flat angles P-C4'-P energy: -49.566 tors. eta vs tors. theta energy: -87.184 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: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -977.635580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.635580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.473037 (E_RNA) where: Base-Base interactions energy: -684.484 where: short stacking energy: -299.021 Base-Backbone interact. energy: 0.402 local terms energy: -295.391493 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -57.445 flat angles C4'-P-C4' energy: -65.540 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -83.370 Dist. restrs. and SS energy: 1.837 (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: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -956.507457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.507457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.495360 (E_RNA) where: Base-Base interactions energy: -656.596 where: short stacking energy: -296.332 Base-Backbone interact. energy: -0.916 local terms energy: -299.984300 where: bonds (distance) C4'-P energy: -53.320 bonds (distance) P-C4' energy: -54.023 flat angles C4'-P-C4' energy: -71.524 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -83.009 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: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -881.301553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.301553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.942154 (E_RNA) where: Base-Base interactions energy: -591.596 where: short stacking energy: -250.244 Base-Backbone interact. energy: -0.715 local terms energy: -289.631210 where: bonds (distance) C4'-P energy: -59.787 bonds (distance) P-C4' energy: -67.769 flat angles C4'-P-C4' energy: -60.945 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -65.971 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: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -846.674626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.674626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.134336 (E_RNA) where: Base-Base interactions energy: -570.077 where: short stacking energy: -250.124 Base-Backbone interact. energy: -2.115 local terms energy: -277.941982 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -62.151 flat angles C4'-P-C4' energy: -60.589 flat angles P-C4'-P energy: -44.578 tors. eta vs tors. theta energy: -60.956 Dist. restrs. and SS energy: 3.460 (S_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: 54 Temperature: 1.250000 Total energy: -811.457724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.457724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.354199 (E_RNA) where: Base-Base interactions energy: -562.023 where: short stacking energy: -225.114 Base-Backbone interact. energy: -0.334 local terms energy: -249.997299 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -54.200 flat angles P-C4'-P energy: -40.499 tors. eta vs tors. theta energy: -55.134 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: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -806.423918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.423918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.536619 (E_RNA) where: Base-Base interactions energy: -541.822 where: short stacking energy: -238.583 Base-Backbone interact. energy: 0.413 local terms energy: -266.127431 where: bonds (distance) C4'-P energy: -57.224 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -65.714 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. 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: -763.636147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.636147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.828122 (E_RNA) where: Base-Base interactions energy: -510.949 where: short stacking energy: -230.021 Base-Backbone interact. energy: 1.333 local terms energy: -255.211709 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -59.165 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -54.672 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: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1097.581682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.581682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.854702 (E_RNA) where: Base-Base interactions energy: -755.360 where: short stacking energy: -336.809 Base-Backbone interact. energy: 1.455 local terms energy: -344.950044 where: bonds (distance) C4'-P energy: -59.536 bonds (distance) P-C4' energy: -68.991 flat angles C4'-P-C4' energy: -73.366 flat angles P-C4'-P energy: -44.093 tors. eta vs tors. theta energy: -98.964 Dist. restrs. and SS energy: 1.273 (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: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1057.693831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.693831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.770967 (E_RNA) where: Base-Base interactions energy: -715.146 where: short stacking energy: -310.517 Base-Backbone interact. energy: -2.299 local terms energy: -341.325822 where: bonds (distance) C4'-P energy: -61.942 bonds (distance) P-C4' energy: -67.839 flat angles C4'-P-C4' energy: -70.168 flat angles P-C4'-P energy: -48.644 tors. eta vs tors. theta energy: -92.733 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: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1037.315087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.315087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.819199 (E_RNA) where: Base-Base interactions energy: -705.241 where: short stacking energy: -319.190 Base-Backbone interact. energy: -1.764 local terms energy: -331.814840 where: bonds (distance) C4'-P energy: -60.841 bonds (distance) P-C4' energy: -60.150 flat angles C4'-P-C4' energy: -78.302 flat angles P-C4'-P energy: -44.760 tors. eta vs tors. theta energy: -87.761 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: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -966.221429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.221429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.868747 (E_RNA) where: Base-Base interactions energy: -670.499 where: short stacking energy: -284.233 Base-Backbone interact. energy: 0.413 local terms energy: -296.782956 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -67.099 flat angles P-C4'-P energy: -45.115 tors. eta vs tors. theta energy: -81.234 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: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -952.476950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.476950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.518188 (E_RNA) where: Base-Base interactions energy: -635.202 where: short stacking energy: -277.837 Base-Backbone interact. energy: -1.043 local terms energy: -317.273732 where: bonds (distance) C4'-P energy: -54.270 bonds (distance) P-C4' energy: -56.216 flat angles C4'-P-C4' energy: -68.797 flat angles P-C4'-P energy: -55.003 tors. eta vs tors. theta energy: -82.988 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: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -888.499062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.499062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.930739 (E_RNA) where: Base-Base interactions energy: -584.389 where: short stacking energy: -269.516 Base-Backbone interact. energy: -1.542 local terms energy: -303.999359 where: bonds (distance) C4'-P energy: -62.182 bonds (distance) P-C4' energy: -64.755 flat angles C4'-P-C4' energy: -65.023 flat angles P-C4'-P energy: -42.671 tors. eta vs tors. theta energy: -69.369 Dist. restrs. and SS energy: 1.432 (S_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: 55 Temperature: 1.200000 Total energy: -858.588440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.588440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.133634 (E_RNA) where: Base-Base interactions energy: -591.003 where: short stacking energy: -244.044 Base-Backbone interact. energy: -0.986 local terms energy: -267.143935 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -58.491 flat angles P-C4'-P energy: -41.544 tors. eta vs tors. theta energy: -61.664 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: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -813.685682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.685682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.527575 (E_RNA) where: Base-Base interactions energy: -563.003 where: short stacking energy: -244.785 Base-Backbone interact. energy: 0.200 local terms energy: -251.724242 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -65.498 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: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -770.728769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.728769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.678604 (E_RNA) where: Base-Base interactions energy: -540.406 where: short stacking energy: -208.606 Base-Backbone interact. energy: -0.597 local terms energy: -230.675337 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -57.131 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -54.085 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: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -732.241335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.241335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.907289 (E_RNA) where: Base-Base interactions energy: -503.502 where: short stacking energy: -206.859 Base-Backbone interact. energy: -1.442 local terms energy: -229.963480 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -54.819 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: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1108.615467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.615467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.574162 (E_RNA) where: Base-Base interactions energy: -745.923 where: short stacking energy: -319.296 Base-Backbone interact. energy: -1.239 local terms energy: -362.411904 where: bonds (distance) C4'-P energy: -70.171 bonds (distance) P-C4' energy: -76.039 flat angles C4'-P-C4' energy: -72.875 flat angles P-C4'-P energy: -56.159 tors. eta vs tors. theta energy: -87.168 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: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1062.094236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.094236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.100739 (E_RNA) where: Base-Base interactions energy: -718.944 where: short stacking energy: -317.610 Base-Backbone interact. energy: -1.108 local terms energy: -343.048788 where: bonds (distance) C4'-P energy: -64.030 bonds (distance) P-C4' energy: -64.841 flat angles C4'-P-C4' energy: -70.353 flat angles P-C4'-P energy: -52.650 tors. eta vs tors. theta energy: -91.175 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: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1004.734584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.734584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.483198 (E_RNA) where: Base-Base interactions energy: -669.310 where: short stacking energy: -279.095 Base-Backbone interact. energy: -0.489 local terms energy: -335.684394 where: bonds (distance) C4'-P energy: -60.003 bonds (distance) P-C4' energy: -71.089 flat angles C4'-P-C4' energy: -72.766 flat angles P-C4'-P energy: -50.911 tors. eta vs tors. theta energy: -80.915 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: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1009.432097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.432097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.976119 (E_RNA) where: Base-Base interactions energy: -671.443 where: short stacking energy: -293.817 Base-Backbone interact. energy: -1.288 local terms energy: -338.245564 where: bonds (distance) C4'-P energy: -65.652 bonds (distance) P-C4' energy: -62.510 flat angles C4'-P-C4' energy: -67.877 flat angles P-C4'-P energy: -51.448 tors. eta vs tors. theta energy: -90.759 Dist. restrs. and SS energy: 1.544 (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: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -961.043863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.043863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.345470 (E_RNA) where: Base-Base interactions energy: -647.201 where: short stacking energy: -279.708 Base-Backbone interact. energy: -0.459 local terms energy: -314.685725 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -59.198 flat angles C4'-P-C4' energy: -75.781 flat angles P-C4'-P energy: -46.238 tors. eta vs tors. theta energy: -81.872 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: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -867.571641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.571641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.503450 (E_RNA) where: Base-Base interactions energy: -585.458 where: short stacking energy: -247.114 Base-Backbone interact. energy: -0.984 local terms energy: -282.061499 where: bonds (distance) C4'-P energy: -52.629 bonds (distance) P-C4' energy: -60.061 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -50.341 tors. eta vs tors. theta energy: -63.496 Dist. restrs. and SS energy: 0.932 (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: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -890.499176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.499176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.133168 (E_RNA) where: Base-Base interactions energy: -599.916 where: short stacking energy: -264.218 Base-Backbone interact. energy: -0.743 local terms energy: -290.473860 where: bonds (distance) C4'-P energy: -53.911 bonds (distance) P-C4' energy: -64.599 flat angles C4'-P-C4' energy: -57.409 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -77.424 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: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -842.791469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.791469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.567564 (E_RNA) where: Base-Base interactions energy: -573.233 where: short stacking energy: -234.253 Base-Backbone interact. energy: 0.521 local terms energy: -270.855505 where: bonds (distance) C4'-P energy: -60.062 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -62.302 flat angles P-C4'-P energy: -37.606 tors. eta vs tors. theta energy: -59.465 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: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -816.096049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.096049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.649854 (E_RNA) where: Base-Base interactions energy: -534.969 where: short stacking energy: -222.404 Base-Backbone interact. energy: -2.968 local terms energy: -279.712988 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -59.916 flat angles C4'-P-C4' energy: -60.282 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -66.440 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: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -734.013033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.013033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.977050 (E_RNA) where: Base-Base interactions energy: -491.123 where: short stacking energy: -209.441 Base-Backbone interact. energy: 5.198 local terms energy: -253.052388 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -58.312 flat angles C4'-P-C4' energy: -63.177 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 4.964 (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: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1084.163691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.163691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.843444 (E_RNA) where: Base-Base interactions energy: -737.520 where: short stacking energy: -325.676 Base-Backbone interact. energy: -0.998 local terms energy: -346.325443 where: bonds (distance) C4'-P energy: -59.902 bonds (distance) P-C4' energy: -65.079 flat angles C4'-P-C4' energy: -74.596 flat angles P-C4'-P energy: -56.107 tors. eta vs tors. theta energy: -90.642 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: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1028.100828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.100828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.526740 (E_RNA) where: Base-Base interactions energy: -688.288 where: short stacking energy: -310.185 Base-Backbone interact. energy: 0.258 local terms energy: -341.496327 where: bonds (distance) C4'-P energy: -55.397 bonds (distance) P-C4' energy: -71.437 flat angles C4'-P-C4' energy: -76.537 flat angles P-C4'-P energy: -42.874 tors. eta vs tors. theta energy: -95.251 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1038.838763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.838763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.250399 (E_RNA) where: Base-Base interactions energy: -695.157 where: short stacking energy: -309.075 Base-Backbone interact. energy: -0.862 local terms energy: -344.231419 where: bonds (distance) C4'-P energy: -63.973 bonds (distance) P-C4' energy: -65.533 flat angles C4'-P-C4' energy: -74.231 flat angles P-C4'-P energy: -48.491 tors. eta vs tors. theta energy: -92.003 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: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1007.859805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.859805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.519169 (E_RNA) where: Base-Base interactions energy: -677.287 where: short stacking energy: -289.446 Base-Backbone interact. energy: -1.620 local terms energy: -330.612877 where: bonds (distance) C4'-P energy: -53.009 bonds (distance) P-C4' energy: -70.197 flat angles C4'-P-C4' energy: -68.618 flat angles P-C4'-P energy: -54.980 tors. eta vs tors. theta energy: -83.809 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: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -950.275311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.275311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.346575 (E_RNA) where: Base-Base interactions energy: -660.087 where: short stacking energy: -292.973 Base-Backbone interact. energy: 0.986 local terms energy: -292.246126 where: bonds (distance) C4'-P energy: -63.327 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -64.681 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -88.864 Dist. restrs. and SS energy: 1.071 (S_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: 57 Temperature: 1.150000 Total energy: -857.553293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.553293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.152800 (E_RNA) where: Base-Base interactions energy: -576.550 where: short stacking energy: -251.891 Base-Backbone interact. energy: -1.617 local terms energy: -279.985849 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -69.616 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -72.449 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: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -836.589722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.589722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.173168 (E_RNA) where: Base-Base interactions energy: -558.499 where: short stacking energy: -233.333 Base-Backbone interact. energy: -0.190 local terms energy: -278.484346 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -63.351 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -69.670 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: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -812.781377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.781377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.835847 (E_RNA) where: Base-Base interactions energy: -550.377 where: short stacking energy: -233.566 Base-Backbone interact. energy: 1.201 local terms energy: -264.659905 where: bonds (distance) C4'-P energy: -53.994 bonds (distance) P-C4' energy: -60.101 flat angles C4'-P-C4' energy: -57.151 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -57.375 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -773.944152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.944152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.825471 (E_RNA) where: Base-Base interactions energy: -510.184 where: short stacking energy: -222.349 Base-Backbone interact. energy: -1.627 local terms energy: -263.014872 where: bonds (distance) C4'-P energy: -50.019 bonds (distance) P-C4' energy: -58.676 flat angles C4'-P-C4' energy: -59.224 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -60.773 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: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -755.193604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.193604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.120549 (E_RNA) where: Base-Base interactions energy: -520.021 where: short stacking energy: -227.094 Base-Backbone interact. energy: 0.441 local terms energy: -237.540942 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -54.448 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -62.640 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1085.944010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.944010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.714922 (E_RNA) where: Base-Base interactions energy: -751.829 where: short stacking energy: -317.496 Base-Backbone interact. energy: -1.367 local terms energy: -333.518440 where: bonds (distance) C4'-P energy: -62.677 bonds (distance) P-C4' energy: -61.180 flat angles C4'-P-C4' energy: -71.904 flat angles P-C4'-P energy: -49.336 tors. eta vs tors. theta energy: -88.421 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: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1055.149940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.149940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.390476 (E_RNA) where: Base-Base interactions energy: -710.632 where: short stacking energy: -324.227 Base-Backbone interact. energy: -0.794 local terms energy: -346.964814 where: bonds (distance) C4'-P energy: -66.275 bonds (distance) P-C4' energy: -62.157 flat angles C4'-P-C4' energy: -68.924 flat angles P-C4'-P energy: -51.328 tors. eta vs tors. theta energy: -98.281 Dist. restrs. and SS energy: 3.241 (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: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1035.025189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.025189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.554995 (E_RNA) where: Base-Base interactions energy: -712.868 where: short stacking energy: -307.414 Base-Backbone interact. energy: -1.195 local terms energy: -321.492024 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -74.130 flat angles P-C4'-P energy: -46.784 tors. eta vs tors. theta energy: -91.043 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: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -999.573403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.573403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.048577 (E_RNA) where: Base-Base interactions energy: -698.172 where: short stacking energy: -317.254 Base-Backbone interact. energy: -3.180 local terms energy: -298.695859 where: bonds (distance) C4'-P energy: -49.341 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -67.219 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -83.657 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: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -908.480422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.480422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.180937 (E_RNA) where: Base-Base interactions energy: -645.807 where: short stacking energy: -293.561 Base-Backbone interact. energy: 0.033 local terms energy: -263.406440 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -66.163 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -78.639 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: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -899.861081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.861081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.192396 (E_RNA) where: Base-Base interactions energy: -602.506 where: short stacking energy: -273.736 Base-Backbone interact. energy: -0.838 local terms energy: -297.848216 where: bonds (distance) C4'-P energy: -62.763 bonds (distance) P-C4' energy: -60.348 flat angles C4'-P-C4' energy: -57.033 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -79.801 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: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -849.775423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.775423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.655327 (E_RNA) where: Base-Base interactions energy: -565.897 where: short stacking energy: -242.532 Base-Backbone interact. energy: -0.715 local terms energy: -288.043440 where: bonds (distance) C4'-P energy: -63.298 bonds (distance) P-C4' energy: -58.208 flat angles C4'-P-C4' energy: -69.396 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -56.661 Dist. restrs. and SS energy: 4.880 (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: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -790.467858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.467858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.845395 (E_RNA) where: Base-Base interactions energy: -536.020 where: short stacking energy: -227.205 Base-Backbone interact. energy: 0.148 local terms energy: -255.974054 where: bonds (distance) C4'-P energy: -61.339 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -59.558 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -51.964 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: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -799.891069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.891069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.609652 (E_RNA) where: Base-Base interactions energy: -546.398 where: short stacking energy: -232.040 Base-Backbone interact. energy: -2.215 local terms energy: -251.997145 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -63.547 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -66.241 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: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -748.569613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.569613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.024965 (E_RNA) where: Base-Base interactions energy: -505.075 where: short stacking energy: -214.056 Base-Backbone interact. energy: -0.685 local terms energy: -244.264687 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -61.837 flat angles C4'-P-C4' energy: -64.367 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 1.455 (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: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1076.303018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.303018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.007155 (E_RNA) where: Base-Base interactions energy: -727.560 where: short stacking energy: -311.805 Base-Backbone interact. energy: -0.973 local terms energy: -348.474597 where: bonds (distance) C4'-P energy: -65.479 bonds (distance) P-C4' energy: -67.692 flat angles C4'-P-C4' energy: -74.445 flat angles P-C4'-P energy: -53.795 tors. eta vs tors. theta energy: -87.063 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: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1073.745905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.745905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.171798 (E_RNA) where: Base-Base interactions energy: -742.284 where: short stacking energy: -305.220 Base-Backbone interact. energy: -0.653 local terms energy: -331.235168 where: bonds (distance) C4'-P energy: -58.141 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -74.455 flat angles P-C4'-P energy: -42.928 tors. eta vs tors. theta energy: -101.250 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: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1029.048350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.048350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.185380 (E_RNA) where: Base-Base interactions energy: -695.152 where: short stacking energy: -321.882 Base-Backbone interact. energy: -0.966 local terms energy: -334.066811 where: bonds (distance) C4'-P energy: -68.828 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -65.971 flat angles P-C4'-P energy: -53.449 tors. eta vs tors. theta energy: -93.327 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: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -987.452842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.452842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.008088 (E_RNA) where: Base-Base interactions energy: -670.659 where: short stacking energy: -303.285 Base-Backbone interact. energy: -1.428 local terms energy: -315.921007 where: bonds (distance) C4'-P energy: -57.438 bonds (distance) P-C4' energy: -54.375 flat angles C4'-P-C4' energy: -69.940 flat angles P-C4'-P energy: -46.668 tors. eta vs tors. theta energy: -87.499 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: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -910.362822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.362822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.142696 (E_RNA) where: Base-Base interactions energy: -602.900 where: short stacking energy: -273.530 Base-Backbone interact. energy: -0.730 local terms energy: -307.513137 where: bonds (distance) C4'-P energy: -61.940 bonds (distance) P-C4' energy: -69.874 flat angles C4'-P-C4' energy: -62.948 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -73.998 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: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -907.260267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.260267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.602888 (E_RNA) where: Base-Base interactions energy: -621.501 where: short stacking energy: -290.146 Base-Backbone interact. energy: -0.808 local terms energy: -287.293832 where: bonds (distance) C4'-P energy: -58.590 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -62.847 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -80.954 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: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -852.558928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.558928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.516728 (E_RNA) where: Base-Base interactions energy: -579.974 where: short stacking energy: -245.694 Base-Backbone interact. energy: -0.233 local terms energy: -277.309360 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -57.695 flat angles C4'-P-C4' energy: -66.218 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -66.237 Dist. restrs. and SS energy: 4.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -846.492861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.492861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.428741 (E_RNA) where: Base-Base interactions energy: -598.509 where: short stacking energy: -251.421 Base-Backbone interact. energy: 0.841 local terms energy: -249.760727 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -48.778 tors. eta vs tors. theta energy: -57.043 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: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -806.806568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.806568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.885821 (E_RNA) where: Base-Base interactions energy: -546.907 where: short stacking energy: -256.004 Base-Backbone interact. energy: -1.059 local terms energy: -259.919784 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -59.259 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -43.305 tors. eta vs tors. theta energy: -62.969 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: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -763.056948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.056948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.933425 (E_RNA) where: Base-Base interactions energy: -534.191 where: short stacking energy: -203.071 Base-Backbone interact. energy: -2.543 local terms energy: -227.199205 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -51.593 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: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1092.374229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.374229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.191654 (E_RNA) where: Base-Base interactions energy: -767.372 where: short stacking energy: -329.966 Base-Backbone interact. energy: -0.780 local terms energy: -325.039508 where: bonds (distance) C4'-P energy: -54.520 bonds (distance) P-C4' energy: -62.197 flat angles C4'-P-C4' energy: -67.085 flat angles P-C4'-P energy: -43.562 tors. eta vs tors. theta energy: -97.675 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: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1073.537436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.537436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.185305 (E_RNA) where: Base-Base interactions energy: -730.977 where: short stacking energy: -306.866 Base-Backbone interact. energy: 0.191 local terms energy: -343.399049 where: bonds (distance) C4'-P energy: -71.456 bonds (distance) P-C4' energy: -69.979 flat angles C4'-P-C4' energy: -71.750 flat angles P-C4'-P energy: -47.122 tors. eta vs tors. theta energy: -83.092 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1048.070424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.070424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.424323 (E_RNA) where: Base-Base interactions energy: -723.955 where: short stacking energy: -316.693 Base-Backbone interact. energy: -1.429 local terms energy: -323.039497 where: bonds (distance) C4'-P energy: -63.066 bonds (distance) P-C4' energy: -60.526 flat angles C4'-P-C4' energy: -71.789 flat angles P-C4'-P energy: -42.752 tors. eta vs tors. theta energy: -84.906 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: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1003.056934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.056934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.854837 (E_RNA) where: Base-Base interactions energy: -683.238 where: short stacking energy: -315.641 Base-Backbone interact. energy: -1.128 local terms energy: -319.489178 where: bonds (distance) C4'-P energy: -54.698 bonds (distance) P-C4' energy: -58.571 flat angles C4'-P-C4' energy: -62.926 flat angles P-C4'-P energy: -48.448 tors. eta vs tors. theta energy: -94.847 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: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -919.579314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.579314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.457514 (E_RNA) where: Base-Base interactions energy: -611.462 where: short stacking energy: -267.738 Base-Backbone interact. energy: -0.750 local terms energy: -308.245945 where: bonds (distance) C4'-P energy: -64.312 bonds (distance) P-C4' energy: -63.888 flat angles C4'-P-C4' energy: -68.027 flat angles P-C4'-P energy: -39.120 tors. eta vs tors. theta energy: -72.899 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: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -890.934647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.934647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.716420 (E_RNA) where: Base-Base interactions energy: -599.519 where: short stacking energy: -267.109 Base-Backbone interact. energy: -1.742 local terms energy: -290.455390 where: bonds (distance) C4'-P energy: -56.617 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -59.860 flat angles P-C4'-P energy: -42.727 tors. eta vs tors. theta energy: -74.912 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: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -823.029550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.029550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.304278 (E_RNA) where: Base-Base interactions energy: -550.825 where: short stacking energy: -238.825 Base-Backbone interact. energy: 0.119 local terms energy: -276.597829 where: bonds (distance) C4'-P energy: -57.352 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -48.954 tors. eta vs tors. theta energy: -55.521 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -852.403439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.403439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.476418 (E_RNA) where: Base-Base interactions energy: -585.781 where: short stacking energy: -252.333 Base-Backbone interact. energy: 1.653 local terms energy: -272.348755 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -66.041 flat angles P-C4'-P energy: -42.318 tors. eta vs tors. theta energy: -67.509 Dist. restrs. and SS energy: 4.073 (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: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -794.547823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.547823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.857165 (E_RNA) where: Base-Base interactions energy: -525.900 where: short stacking energy: -220.948 Base-Backbone interact. energy: 0.795 local terms energy: -270.752543 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -64.146 flat angles P-C4'-P energy: -49.742 tors. eta vs tors. theta energy: -60.328 Dist. restrs. and SS energy: 1.309 (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: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -781.588041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.588041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.068134 (E_RNA) where: Base-Base interactions energy: -528.458 where: short stacking energy: -214.204 Base-Backbone interact. energy: -0.639 local terms energy: -252.971617 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -65.429 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -45.937 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: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1096.655651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.655651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.087437 (E_RNA) where: Base-Base interactions energy: -758.147 where: short stacking energy: -339.993 Base-Backbone interact. energy: -0.521 local terms energy: -338.419713 where: bonds (distance) C4'-P energy: -60.950 bonds (distance) P-C4' energy: -57.457 flat angles C4'-P-C4' energy: -69.091 flat angles P-C4'-P energy: -51.957 tors. eta vs tors. theta energy: -98.965 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: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1052.314963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.314963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.751396 (E_RNA) where: Base-Base interactions energy: -716.608 where: short stacking energy: -324.312 Base-Backbone interact. energy: -0.632 local terms energy: -335.511928 where: bonds (distance) C4'-P energy: -62.128 bonds (distance) P-C4' energy: -68.472 flat angles C4'-P-C4' energy: -63.646 flat angles P-C4'-P energy: -45.279 tors. eta vs tors. theta energy: -95.986 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: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1013.170260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.170260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.786037 (E_RNA) where: Base-Base interactions energy: -697.246 where: short stacking energy: -298.999 Base-Backbone interact. energy: -0.772 local terms energy: -315.768787 where: bonds (distance) C4'-P energy: -57.263 bonds (distance) P-C4' energy: -64.214 flat angles C4'-P-C4' energy: -67.512 flat angles P-C4'-P energy: -45.905 tors. eta vs tors. theta energy: -80.875 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: 61 Temperature: 1.050000 Total energy: -1002.659060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.659060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.942226 (E_RNA) where: Base-Base interactions energy: -667.988 where: short stacking energy: -298.956 Base-Backbone interact. energy: -1.288 local terms energy: -333.666791 where: bonds (distance) C4'-P energy: -61.447 bonds (distance) P-C4' energy: -56.905 flat angles C4'-P-C4' energy: -69.271 flat angles P-C4'-P energy: -49.046 tors. eta vs tors. theta energy: -96.998 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: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -927.192424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.192424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.049128 (E_RNA) where: Base-Base interactions energy: -640.529 where: short stacking energy: -261.713 Base-Backbone interact. energy: -0.988 local terms energy: -286.531719 where: bonds (distance) C4'-P energy: -55.836 bonds (distance) P-C4' energy: -56.279 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -78.318 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: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -936.038163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.038163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.394021 (E_RNA) where: Base-Base interactions energy: -628.637 where: short stacking energy: -264.394 Base-Backbone interact. energy: -1.378 local terms energy: -306.378792 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -62.948 flat angles C4'-P-C4' energy: -68.428 flat angles P-C4'-P energy: -44.936 tors. eta vs tors. theta energy: -75.338 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: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -849.268293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.268293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.373209 (E_RNA) where: Base-Base interactions energy: -594.873 where: short stacking energy: -257.952 Base-Backbone interact. energy: -1.060 local terms energy: -254.440198 where: bonds (distance) C4'-P energy: -50.190 bonds (distance) P-C4' energy: -56.016 flat angles C4'-P-C4' energy: -53.379 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -63.265 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: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -833.194610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.194610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.994028 (E_RNA) where: Base-Base interactions energy: -563.116 where: short stacking energy: -236.267 Base-Backbone interact. energy: -0.455 local terms energy: -273.423268 where: bonds (distance) C4'-P energy: -59.381 bonds (distance) P-C4' energy: -61.779 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -44.267 tors. eta vs tors. theta energy: -60.744 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: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -798.033356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.033356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.156156 (E_RNA) where: Base-Base interactions energy: -530.188 where: short stacking energy: -220.374 Base-Backbone interact. energy: -1.170 local terms energy: -267.798501 where: bonds (distance) C4'-P energy: -54.398 bonds (distance) P-C4' energy: -60.830 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -41.568 tors. eta vs tors. theta energy: -53.974 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: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -787.356669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.356669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.338356 (E_RNA) where: Base-Base interactions energy: -542.296 where: short stacking energy: -225.778 Base-Backbone interact. energy: -0.861 local terms energy: -245.181082 where: bonds (distance) C4'-P energy: -50.220 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -54.907 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: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1082.096869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.096869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.598596 (E_RNA) where: Base-Base interactions energy: -753.500 where: short stacking energy: -312.494 Base-Backbone interact. energy: -1.103 local terms energy: -327.995817 where: bonds (distance) C4'-P energy: -63.155 bonds (distance) P-C4' energy: -59.654 flat angles C4'-P-C4' energy: -67.164 flat angles P-C4'-P energy: -54.269 tors. eta vs tors. theta energy: -83.754 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: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1067.872827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.872827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.400122 (E_RNA) where: Base-Base interactions energy: -724.160 where: short stacking energy: -324.036 Base-Backbone interact. energy: -1.136 local terms energy: -343.104763 where: bonds (distance) C4'-P energy: -59.034 bonds (distance) P-C4' energy: -60.211 flat angles C4'-P-C4' energy: -66.144 flat angles P-C4'-P energy: -53.560 tors. eta vs tors. theta energy: -104.155 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: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1010.418323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.418323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.029239 (E_RNA) where: Base-Base interactions energy: -679.643 where: short stacking energy: -289.917 Base-Backbone interact. energy: -0.506 local terms energy: -331.880211 where: bonds (distance) C4'-P energy: -64.417 bonds (distance) P-C4' energy: -75.355 flat angles C4'-P-C4' energy: -71.235 flat angles P-C4'-P energy: -42.747 tors. eta vs tors. theta energy: -78.127 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: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1010.675204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.675204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.273577 (E_RNA) where: Base-Base interactions energy: -701.089 where: short stacking energy: -315.770 Base-Backbone interact. energy: -0.512 local terms energy: -311.672419 where: bonds (distance) C4'-P energy: -56.484 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -69.618 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -99.278 Dist. restrs. and SS energy: 2.598 (S_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: 62 Temperature: 1.100000 Total energy: -926.134815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.134815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.386703 (E_RNA) where: Base-Base interactions energy: -652.155 where: short stacking energy: -273.135 Base-Backbone interact. energy: -0.428 local terms energy: -274.803920 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -59.164 flat angles C4'-P-C4' energy: -59.057 flat angles P-C4'-P energy: -43.143 tors. eta vs tors. theta energy: -69.730 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: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -880.981151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.981151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.624231 (E_RNA) where: Base-Base interactions energy: -588.303 where: short stacking energy: -251.180 Base-Backbone interact. energy: -2.404 local terms energy: -290.917214 where: bonds (distance) C4'-P energy: -58.440 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -62.093 flat angles P-C4'-P energy: -41.930 tors. eta vs tors. theta energy: -70.008 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: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -906.198901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.198901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.186063 (E_RNA) where: Base-Base interactions energy: -632.235 where: short stacking energy: -292.569 Base-Backbone interact. energy: -3.252 local terms energy: -271.698460 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -56.754 flat angles C4'-P-C4' energy: -62.816 flat angles P-C4'-P energy: -41.007 tors. eta vs tors. theta energy: -74.322 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: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -847.858391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.858391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.629202 (E_RNA) where: Base-Base interactions energy: -569.077 where: short stacking energy: -271.628 Base-Backbone interact. energy: -0.174 local terms energy: -282.377765 where: bonds (distance) C4'-P energy: -50.377 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -69.420 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -67.422 Dist. restrs. and SS energy: 3.771 (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: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -777.340170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.340170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.371719 (E_RNA) where: Base-Base interactions energy: -525.205 where: short stacking energy: -231.556 Base-Backbone interact. energy: -0.722 local terms energy: -252.444433 where: bonds (distance) C4'-P energy: -57.245 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -48.252 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: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -756.934671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.934671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.365917 (E_RNA) where: Base-Base interactions energy: -526.177 where: short stacking energy: -221.479 Base-Backbone interact. energy: 2.279 local terms energy: -235.467964 where: bonds (distance) C4'-P energy: -52.991 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -55.384 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 2.431 (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: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1093.653651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.653651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.210958 (E_RNA) where: Base-Base interactions energy: -756.922 where: short stacking energy: -331.800 Base-Backbone interact. energy: 1.018 local terms energy: -338.306998 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -69.056 flat angles C4'-P-C4' energy: -66.494 flat angles P-C4'-P energy: -55.858 tors. eta vs tors. theta energy: -95.618 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: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1067.692199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.692199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.274966 (E_RNA) where: Base-Base interactions energy: -727.104 where: short stacking energy: -322.240 Base-Backbone interact. energy: -2.121 local terms energy: -339.050524 where: bonds (distance) C4'-P energy: -55.709 bonds (distance) P-C4' energy: -57.833 flat angles C4'-P-C4' energy: -73.035 flat angles P-C4'-P energy: -54.360 tors. eta vs tors. theta energy: -98.113 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: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1000.022801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.022801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.018762 (E_RNA) where: Base-Base interactions energy: -673.833 where: short stacking energy: -289.868 Base-Backbone interact. energy: -2.125 local terms energy: -325.061175 where: bonds (distance) C4'-P energy: -70.394 bonds (distance) P-C4' energy: -57.216 flat angles C4'-P-C4' energy: -70.570 flat angles P-C4'-P energy: -45.486 tors. eta vs tors. theta energy: -81.396 Dist. restrs. and SS energy: 0.996 (S_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: -946.924225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.924225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.682210 (E_RNA) where: Base-Base interactions energy: -620.797 where: short stacking energy: -279.449 Base-Backbone interact. energy: -0.659 local terms energy: -326.225748 where: bonds (distance) C4'-P energy: -60.576 bonds (distance) P-C4' energy: -69.917 flat angles C4'-P-C4' energy: -72.203 flat angles P-C4'-P energy: -42.814 tors. eta vs tors. theta energy: -80.715 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: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -930.455085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.455085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.225178 (E_RNA) where: Base-Base interactions energy: -639.139 where: short stacking energy: -286.795 Base-Backbone interact. energy: -0.815 local terms energy: -295.270467 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -60.645 flat angles C4'-P-C4' energy: -68.462 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -78.575 Dist. restrs. and SS energy: 4.770 (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: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -902.801596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.801596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.244801 (E_RNA) where: Base-Base interactions energy: -621.828 where: short stacking energy: -271.510 Base-Backbone interact. energy: -1.103 local terms energy: -281.313373 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -59.745 flat angles C4'-P-C4' energy: -58.503 flat angles P-C4'-P energy: -40.735 tors. eta vs tors. theta energy: -75.763 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -857.209220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.209220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.853902 (E_RNA) where: Base-Base interactions energy: -593.792 where: short stacking energy: -258.670 Base-Backbone interact. energy: -1.389 local terms energy: -262.672884 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -53.579 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -48.041 tors. eta vs tors. theta energy: -68.876 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: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -845.756940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.756940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.534187 (E_RNA) where: Base-Base interactions energy: -565.872 where: short stacking energy: -234.444 Base-Backbone interact. energy: -0.115 local terms energy: -282.547221 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -50.252 flat angles C4'-P-C4' energy: -67.422 flat angles P-C4'-P energy: -41.319 tors. eta vs tors. theta energy: -76.405 Dist. restrs. and SS energy: 2.777 (S_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: 63 Temperature: 1.300000 Total energy: -782.147152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.147152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.991167 (E_RNA) where: Base-Base interactions energy: -537.677 where: short stacking energy: -226.146 Base-Backbone interact. energy: -0.148 local terms energy: -245.166148 where: bonds (distance) C4'-P energy: -55.510 bonds (distance) P-C4' energy: -59.005 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -53.745 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: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -780.105798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.105798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.350725 (E_RNA) where: Base-Base interactions energy: -536.484 where: short stacking energy: -228.542 Base-Backbone interact. energy: 1.002 local terms energy: -246.868633 where: bonds (distance) C4'-P energy: -55.758 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -57.695 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1101.047526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.047526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.579100 (E_RNA) where: Base-Base interactions energy: -745.946 where: short stacking energy: -321.041 Base-Backbone interact. energy: 1.596 local terms energy: -357.228893 where: bonds (distance) C4'-P energy: -58.575 bonds (distance) P-C4' energy: -77.070 flat angles C4'-P-C4' energy: -73.666 flat angles P-C4'-P energy: -55.098 tors. eta vs tors. theta energy: -92.820 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: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1052.499366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.499366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.175571 (E_RNA) where: Base-Base interactions energy: -704.268 where: short stacking energy: -321.202 Base-Backbone interact. energy: -1.722 local terms energy: -347.185815 where: bonds (distance) C4'-P energy: -70.110 bonds (distance) P-C4' energy: -63.491 flat angles C4'-P-C4' energy: -72.153 flat angles P-C4'-P energy: -44.495 tors. eta vs tors. theta energy: -96.937 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: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1032.595347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.595347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.231849 (E_RNA) where: Base-Base interactions energy: -711.802 where: short stacking energy: -304.759 Base-Backbone interact. energy: -0.661 local terms energy: -320.769321 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -75.125 flat angles P-C4'-P energy: -46.165 tors. eta vs tors. theta energy: -90.751 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: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -983.504021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.504021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.907397 (E_RNA) where: Base-Base interactions energy: -664.678 where: short stacking energy: -312.351 Base-Backbone interact. energy: -0.845 local terms energy: -318.384287 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -65.453 flat angles C4'-P-C4' energy: -66.108 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -96.685 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: 64 Temperature: 1.100000 Total energy: -946.928431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.928431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.280470 (E_RNA) where: Base-Base interactions energy: -654.519 where: short stacking energy: -275.721 Base-Backbone interact. energy: -0.368 local terms energy: -294.393612 where: bonds (distance) C4'-P energy: -59.273 bonds (distance) P-C4' energy: -64.071 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -83.707 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: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -889.954056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.954056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.342664 (E_RNA) where: Base-Base interactions energy: -596.243 where: short stacking energy: -271.709 Base-Backbone interact. energy: 0.497 local terms energy: -297.596591 where: bonds (distance) C4'-P energy: -55.809 bonds (distance) P-C4' energy: -57.861 flat angles C4'-P-C4' energy: -64.292 flat angles P-C4'-P energy: -42.366 tors. eta vs tors. theta energy: -77.269 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: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -861.941833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.941833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.717088 (E_RNA) where: Base-Base interactions energy: -573.416 where: short stacking energy: -247.429 Base-Backbone interact. energy: -1.478 local terms energy: -290.823371 where: bonds (distance) C4'-P energy: -57.587 bonds (distance) P-C4' energy: -66.684 flat angles C4'-P-C4' energy: -67.820 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -60.852 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: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -855.651069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.651069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.130404 (E_RNA) where: Base-Base interactions energy: -578.457 where: short stacking energy: -250.965 Base-Backbone interact. energy: -1.375 local terms energy: -276.298639 where: bonds (distance) C4'-P energy: -54.141 bonds (distance) P-C4' energy: -64.134 flat angles C4'-P-C4' energy: -63.747 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -62.950 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: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -803.727750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.727750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.670184 (E_RNA) where: Base-Base interactions energy: -542.388 where: short stacking energy: -226.172 Base-Backbone interact. energy: -0.386 local terms energy: -262.896110 where: bonds (distance) C4'-P energy: -53.263 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -61.771 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -758.422353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.422353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.208724 (E_RNA) where: Base-Base interactions energy: -522.540 where: short stacking energy: -228.187 Base-Backbone interact. energy: -0.543 local terms energy: -236.126280 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -61.854 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -55.851 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: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1105.049255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.049255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.862929 (E_RNA) where: Base-Base interactions energy: -745.991 where: short stacking energy: -319.105 Base-Backbone interact. energy: -0.791 local terms energy: -359.080818 where: bonds (distance) C4'-P energy: -78.613 bonds (distance) P-C4' energy: -57.494 flat angles C4'-P-C4' energy: -72.255 flat angles P-C4'-P energy: -49.478 tors. eta vs tors. theta energy: -101.241 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: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1072.942783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.942783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.319237 (E_RNA) where: Base-Base interactions energy: -730.850 where: short stacking energy: -327.353 Base-Backbone interact. energy: -1.243 local terms energy: -341.226784 where: bonds (distance) C4'-P energy: -66.612 bonds (distance) P-C4' energy: -67.777 flat angles C4'-P-C4' energy: -66.289 flat angles P-C4'-P energy: -44.778 tors. eta vs tors. theta energy: -95.770 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: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1014.529468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.529468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.418627 (E_RNA) where: Base-Base interactions energy: -673.184 where: short stacking energy: -286.635 Base-Backbone interact. energy: -0.045 local terms energy: -342.189181 where: bonds (distance) C4'-P energy: -66.325 bonds (distance) P-C4' energy: -68.014 flat angles C4'-P-C4' energy: -68.200 flat angles P-C4'-P energy: -45.411 tors. eta vs tors. theta energy: -94.239 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: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -982.724874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.724874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.020460 (E_RNA) where: Base-Base interactions energy: -666.804 where: short stacking energy: -296.339 Base-Backbone interact. energy: 4.595 local terms energy: -321.811474 where: bonds (distance) C4'-P energy: -64.474 bonds (distance) P-C4' energy: -61.432 flat angles C4'-P-C4' energy: -75.652 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -84.492 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: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -949.404663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.404663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.145932 (E_RNA) where: Base-Base interactions energy: -650.881 where: short stacking energy: -279.184 Base-Backbone interact. energy: -1.072 local terms energy: -299.192593 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -64.123 flat angles C4'-P-C4' energy: -61.945 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -81.514 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: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -885.274564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.274564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.979834 (E_RNA) where: Base-Base interactions energy: -615.130 where: short stacking energy: -278.784 Base-Backbone interact. energy: -0.708 local terms energy: -272.142096 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -47.791 flat angles C4'-P-C4' energy: -59.076 flat angles P-C4'-P energy: -49.050 tors. eta vs tors. theta energy: -78.372 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: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -825.565543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.565543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.477887 (E_RNA) where: Base-Base interactions energy: -564.448 where: short stacking energy: -238.966 Base-Backbone interact. energy: -0.400 local terms energy: -263.630583 where: bonds (distance) C4'-P energy: -52.771 bonds (distance) P-C4' energy: -58.659 flat angles C4'-P-C4' energy: -61.780 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: 2.912 (S_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: 65 Temperature: 1.250000 Total energy: -801.231609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.231609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.958192 (E_RNA) where: Base-Base interactions energy: -535.136 where: short stacking energy: -241.964 Base-Backbone interact. energy: -1.593 local terms energy: -266.229331 where: bonds (distance) C4'-P energy: -52.616 bonds (distance) P-C4' energy: -56.719 flat angles C4'-P-C4' energy: -65.267 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -63.994 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: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -778.726808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.726808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.095531 (E_RNA) where: Base-Base interactions energy: -542.972 where: short stacking energy: -239.383 Base-Backbone interact. energy: 0.159 local terms energy: -237.282488 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -57.099 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -796.705196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.705196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.485297 (E_RNA) where: Base-Base interactions energy: -520.980 where: short stacking energy: -237.928 Base-Backbone interact. energy: -0.853 local terms energy: -275.651910 where: bonds (distance) C4'-P energy: -59.623 bonds (distance) P-C4' energy: -60.320 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -41.647 tors. eta vs tors. theta energy: -57.863 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: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1102.951671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.951671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.535160 (E_RNA) where: Base-Base interactions energy: -742.908 where: short stacking energy: -323.731 Base-Backbone interact. energy: -0.795 local terms energy: -359.832456 where: bonds (distance) C4'-P energy: -71.009 bonds (distance) P-C4' energy: -65.815 flat angles C4'-P-C4' energy: -78.356 flat angles P-C4'-P energy: -47.496 tors. eta vs tors. theta energy: -97.157 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: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1058.289226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.289226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.914355 (E_RNA) where: Base-Base interactions energy: -714.485 where: short stacking energy: -316.978 Base-Backbone interact. energy: -0.288 local terms energy: -344.141489 where: bonds (distance) C4'-P energy: -68.812 bonds (distance) P-C4' energy: -65.735 flat angles C4'-P-C4' energy: -70.928 flat angles P-C4'-P energy: -46.184 tors. eta vs tors. theta energy: -92.482 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: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1042.353979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.353979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.796813 (E_RNA) where: Base-Base interactions energy: -715.572 where: short stacking energy: -314.155 Base-Backbone interact. energy: -0.334 local terms energy: -326.890859 where: bonds (distance) C4'-P energy: -68.157 bonds (distance) P-C4' energy: -57.222 flat angles C4'-P-C4' energy: -71.228 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -88.945 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: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -972.446135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.446135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.887079 (E_RNA) where: Base-Base interactions energy: -654.706 where: short stacking energy: -295.289 Base-Backbone interact. energy: -1.015 local terms energy: -317.166154 where: bonds (distance) C4'-P energy: -55.179 bonds (distance) P-C4' energy: -65.485 flat angles C4'-P-C4' energy: -62.850 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -93.663 Dist. restrs. and SS energy: 0.441 (S_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: 66 Temperature: 1.100000 Total energy: -926.760018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.760018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.034921 (E_RNA) where: Base-Base interactions energy: -622.158 where: short stacking energy: -282.000 Base-Backbone interact. energy: -0.160 local terms energy: -305.716589 where: bonds (distance) C4'-P energy: -53.092 bonds (distance) P-C4' energy: -68.384 flat angles C4'-P-C4' energy: -65.525 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -78.598 Dist. restrs. and SS energy: 1.275 (S_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: 66 Temperature: 1.150000 Total energy: -904.465483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.465483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.467017 (E_RNA) where: Base-Base interactions energy: -625.530 where: short stacking energy: -299.350 Base-Backbone interact. energy: -0.079 local terms energy: -282.857880 where: bonds (distance) C4'-P energy: -50.244 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -68.994 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -79.607 Dist. restrs. and SS energy: 4.002 (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: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -838.487834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.487834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.377316 (E_RNA) where: Base-Base interactions energy: -568.412 where: short stacking energy: -243.742 Base-Backbone interact. energy: 0.850 local terms energy: -271.816058 where: bonds (distance) C4'-P energy: -60.626 bonds (distance) P-C4' energy: -55.739 flat angles C4'-P-C4' energy: -63.229 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -53.997 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: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -821.943865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.943865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.949887 (E_RNA) where: Base-Base interactions energy: -569.477 where: short stacking energy: -256.025 Base-Backbone interact. energy: 0.247 local terms energy: -253.720150 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -55.489 flat angles C4'-P-C4' energy: -54.428 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -65.414 Dist. restrs. and SS energy: 1.006 (S_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: 66 Temperature: 1.300000 Total energy: -790.394614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.394614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.829888 (E_RNA) where: Base-Base interactions energy: -559.541 where: short stacking energy: -238.466 Base-Backbone interact. energy: 7.426 local terms energy: -240.715220 where: bonds (distance) C4'-P energy: -55.564 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -42.036 tors. eta vs tors. theta energy: -62.977 Dist. restrs. and SS energy: 2.435 (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: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -760.320955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.320955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.719797 (E_RNA) where: Base-Base interactions energy: -503.906 where: short stacking energy: -230.389 Base-Backbone interact. energy: 0.308 local terms energy: -258.122125 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -58.987 flat angles C4'-P-C4' energy: -59.254 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -62.149 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: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1111.036165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.036165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.669138 (E_RNA) where: Base-Base interactions energy: -755.607 where: short stacking energy: -326.807 Base-Backbone interact. energy: 2.260 local terms energy: -358.322290 where: bonds (distance) C4'-P energy: -68.958 bonds (distance) P-C4' energy: -72.146 flat angles C4'-P-C4' energy: -69.879 flat angles P-C4'-P energy: -51.021 tors. eta vs tors. theta energy: -96.318 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: 67 Temperature: 0.950000 Total energy: -1055.010921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.010921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.775807 (E_RNA) where: Base-Base interactions energy: -716.892 where: short stacking energy: -325.597 Base-Backbone interact. energy: -2.105 local terms energy: -336.778730 where: bonds (distance) C4'-P energy: -58.958 bonds (distance) P-C4' energy: -67.056 flat angles C4'-P-C4' energy: -73.149 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -94.729 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: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1035.603611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.603611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.654674 (E_RNA) where: Base-Base interactions energy: -702.807 where: short stacking energy: -295.340 Base-Backbone interact. energy: 0.664 local terms energy: -335.512194 where: bonds (distance) C4'-P energy: -58.921 bonds (distance) P-C4' energy: -60.985 flat angles C4'-P-C4' energy: -82.505 flat angles P-C4'-P energy: -45.017 tors. eta vs tors. theta energy: -88.085 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: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -958.796457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.796457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.269937 (E_RNA) where: Base-Base interactions energy: -664.477 where: short stacking energy: -289.029 Base-Backbone interact. energy: 1.413 local terms energy: -297.205839 where: bonds (distance) C4'-P energy: -59.596 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -67.843 flat angles P-C4'-P energy: -41.035 tors. eta vs tors. theta energy: -76.259 Dist. restrs. and SS energy: 1.473 (S_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: 67 Temperature: 1.100000 Total energy: -923.717431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.717431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.679774 (E_RNA) where: Base-Base interactions energy: -636.887 where: short stacking energy: -275.755 Base-Backbone interact. energy: -0.458 local terms energy: -288.334285 where: bonds (distance) C4'-P energy: -65.448 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -61.938 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -76.290 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -883.697283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.697283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.668895 (E_RNA) where: Base-Base interactions energy: -614.080 where: short stacking energy: -281.581 Base-Backbone interact. energy: -0.129 local terms energy: -272.460036 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -65.486 flat angles C4'-P-C4' energy: -67.378 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -69.711 Dist. restrs. and SS energy: 2.972 (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: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -843.876533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.876533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.623446 (E_RNA) where: Base-Base interactions energy: -578.086 where: short stacking energy: -266.931 Base-Backbone interact. energy: 2.080 local terms energy: -268.617241 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -58.042 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -73.059 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: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -834.972331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.972331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.927528 (E_RNA) where: Base-Base interactions energy: -564.478 where: short stacking energy: -249.195 Base-Backbone interact. energy: 0.986 local terms energy: -272.436223 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -57.006 flat angles C4'-P-C4' energy: -59.513 flat angles P-C4'-P energy: -42.988 tors. eta vs tors. theta energy: -61.194 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: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -787.522587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.522587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.896277 (E_RNA) where: Base-Base interactions energy: -543.554 where: short stacking energy: -213.150 Base-Backbone interact. energy: 0.004 local terms energy: -245.347008 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -49.064 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: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -769.482968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.482968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.155395 (E_RNA) where: Base-Base interactions energy: -529.482 where: short stacking energy: -220.539 Base-Backbone interact. energy: -0.678 local terms energy: -239.995834 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -56.688 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -49.633 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: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1125.151893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.151893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.751808 (E_RNA) where: Base-Base interactions energy: -767.831 where: short stacking energy: -341.160 Base-Backbone interact. energy: -0.535 local terms energy: -357.386096 where: bonds (distance) C4'-P energy: -60.528 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -79.096 flat angles P-C4'-P energy: -53.632 tors. eta vs tors. theta energy: -109.234 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: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1045.316661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.316661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.060020 (E_RNA) where: Base-Base interactions energy: -703.141 where: short stacking energy: -318.311 Base-Backbone interact. energy: -2.011 local terms energy: -340.907993 where: bonds (distance) C4'-P energy: -58.262 bonds (distance) P-C4' energy: -58.338 flat angles C4'-P-C4' energy: -72.809 flat angles P-C4'-P energy: -56.822 tors. eta vs tors. theta energy: -94.677 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: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1067.231894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.231894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.895949 (E_RNA) where: Base-Base interactions energy: -726.487 where: short stacking energy: -313.929 Base-Backbone interact. energy: 0.978 local terms energy: -345.386805 where: bonds (distance) C4'-P energy: -60.894 bonds (distance) P-C4' energy: -65.941 flat angles C4'-P-C4' energy: -68.078 flat angles P-C4'-P energy: -53.005 tors. eta vs tors. theta energy: -97.468 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: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -991.827767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.827767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.387889 (E_RNA) where: Base-Base interactions energy: -655.202 where: short stacking energy: -308.129 Base-Backbone interact. energy: -1.430 local terms energy: -335.755998 where: bonds (distance) C4'-P energy: -63.607 bonds (distance) P-C4' energy: -67.057 flat angles C4'-P-C4' energy: -68.301 flat angles P-C4'-P energy: -46.115 tors. eta vs tors. theta energy: -90.676 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: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -897.607720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.607720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.206795 (E_RNA) where: Base-Base interactions energy: -615.095 where: short stacking energy: -252.587 Base-Backbone interact. energy: 0.308 local terms energy: -286.419807 where: bonds (distance) C4'-P energy: -57.499 bonds (distance) P-C4' energy: -62.614 flat angles C4'-P-C4' energy: -62.180 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -63.638 Dist. restrs. and SS energy: 3.599 (S_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: -866.265403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.265403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.583025 (E_RNA) where: Base-Base interactions energy: -574.508 where: short stacking energy: -249.414 Base-Backbone interact. energy: -1.239 local terms energy: -291.836244 where: bonds (distance) C4'-P energy: -49.738 bonds (distance) P-C4' energy: -71.152 flat angles C4'-P-C4' energy: -65.227 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -63.903 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: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -880.509798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.509798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.088628 (E_RNA) where: Base-Base interactions energy: -584.740 where: short stacking energy: -273.624 Base-Backbone interact. energy: 0.884 local terms energy: -297.232677 where: bonds (distance) C4'-P energy: -56.135 bonds (distance) P-C4' energy: -60.470 flat angles C4'-P-C4' energy: -66.872 flat angles P-C4'-P energy: -40.276 tors. eta vs tors. theta energy: -73.479 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: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -829.854505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.854505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.007539 (E_RNA) where: Base-Base interactions energy: -576.359 where: short stacking energy: -263.443 Base-Backbone interact. energy: -1.721 local terms energy: -252.927227 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -62.088 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -68.284 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: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -790.148126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.148126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.733041 (E_RNA) where: Base-Base interactions energy: -545.279 where: short stacking energy: -237.829 Base-Backbone interact. energy: 3.360 local terms energy: -249.814825 where: bonds (distance) C4'-P energy: -57.200 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -51.337 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -63.526 Dist. restrs. and SS energy: 1.585 (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: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -753.387607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.387607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.064726 (E_RNA) where: Base-Base interactions energy: -525.293 where: short stacking energy: -214.127 Base-Backbone interact. energy: -1.304 local terms energy: -228.467682 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -43.769 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: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1119.096166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.096166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.369287 (E_RNA) where: Base-Base interactions energy: -759.066 where: short stacking energy: -331.881 Base-Backbone interact. energy: -1.060 local terms energy: -359.243226 where: bonds (distance) C4'-P energy: -62.426 bonds (distance) P-C4' energy: -66.618 flat angles C4'-P-C4' energy: -81.115 flat angles P-C4'-P energy: -45.273 tors. eta vs tors. theta energy: -103.811 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: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1048.235054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.235054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.710909 (E_RNA) where: Base-Base interactions energy: -712.413 where: short stacking energy: -307.320 Base-Backbone interact. energy: -2.410 local terms energy: -334.887712 where: bonds (distance) C4'-P energy: -63.612 bonds (distance) P-C4' energy: -62.671 flat angles C4'-P-C4' energy: -69.240 flat angles P-C4'-P energy: -46.873 tors. eta vs tors. theta energy: -92.492 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: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1031.111073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.111073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.773057 (E_RNA) where: Base-Base interactions energy: -711.766 where: short stacking energy: -293.700 Base-Backbone interact. energy: -1.168 local terms energy: -321.838978 where: bonds (distance) C4'-P energy: -70.720 bonds (distance) P-C4' energy: -62.980 flat angles C4'-P-C4' energy: -68.828 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -84.461 Dist. restrs. and SS energy: 3.662 (S_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: 69 Temperature: 1.050000 Total energy: -994.326479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.326479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.563568 (E_RNA) where: Base-Base interactions energy: -664.617 where: short stacking energy: -299.919 Base-Backbone interact. energy: -1.794 local terms energy: -329.152506 where: bonds (distance) C4'-P energy: -55.786 bonds (distance) P-C4' energy: -63.020 flat angles C4'-P-C4' energy: -69.066 flat angles P-C4'-P energy: -54.614 tors. eta vs tors. theta energy: -86.668 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: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -941.219499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.219499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.812796 (E_RNA) where: Base-Base interactions energy: -643.130 where: short stacking energy: -275.926 Base-Backbone interact. energy: -1.677 local terms energy: -299.006312 where: bonds (distance) C4'-P energy: -54.539 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -67.449 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -82.326 Dist. restrs. and SS energy: 2.593 (S_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: -858.615669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.615669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.254332 (E_RNA) where: Base-Base interactions energy: -590.999 where: short stacking energy: -266.184 Base-Backbone interact. energy: -0.888 local terms energy: -267.367341 where: bonds (distance) C4'-P energy: -52.228 bonds (distance) P-C4' energy: -58.786 flat angles C4'-P-C4' energy: -64.008 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -63.853 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: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -879.665277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.665277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.575361 (E_RNA) where: Base-Base interactions energy: -597.625 where: short stacking energy: -229.989 Base-Backbone interact. energy: 1.249 local terms energy: -284.199279 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -70.553 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -46.994 tors. eta vs tors. theta energy: -62.833 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: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -805.763701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.763701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.873508 (E_RNA) where: Base-Base interactions energy: -542.902 where: short stacking energy: -215.668 Base-Backbone interact. energy: -1.920 local terms energy: -262.051193 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -59.760 flat angles C4'-P-C4' energy: -67.304 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -53.003 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: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -844.686932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.686932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.466966 (E_RNA) where: Base-Base interactions energy: -560.959 where: short stacking energy: -241.861 Base-Backbone interact. energy: -0.530 local terms energy: -283.977999 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -59.527 flat angles C4'-P-C4' energy: -67.889 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -73.783 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: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -772.312839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.312839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.284254 (E_RNA) where: Base-Base interactions energy: -504.820 where: short stacking energy: -208.768 Base-Backbone interact. energy: 2.017 local terms energy: -270.481220 where: bonds (distance) C4'-P energy: -59.942 bonds (distance) P-C4' energy: -56.130 flat angles C4'-P-C4' energy: -59.902 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -56.522 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1139.605534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.605534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.440821 (E_RNA) where: Base-Base interactions energy: -768.499 where: short stacking energy: -338.136 Base-Backbone interact. energy: -0.748 local terms energy: -371.193413 where: bonds (distance) C4'-P energy: -73.158 bonds (distance) P-C4' energy: -66.919 flat angles C4'-P-C4' energy: -77.636 flat angles P-C4'-P energy: -52.751 tors. eta vs tors. theta energy: -100.729 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1065.456272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.456272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.054115 (E_RNA) where: Base-Base interactions energy: -702.451 where: short stacking energy: -327.640 Base-Backbone interact. energy: -0.958 local terms energy: -362.645093 where: bonds (distance) C4'-P energy: -64.330 bonds (distance) P-C4' energy: -68.430 flat angles C4'-P-C4' energy: -75.544 flat angles P-C4'-P energy: -52.795 tors. eta vs tors. theta energy: -101.547 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: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1021.010742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.010742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.735806 (E_RNA) where: Base-Base interactions energy: -683.657 where: short stacking energy: -312.308 Base-Backbone interact. energy: -2.811 local terms energy: -335.267813 where: bonds (distance) C4'-P energy: -61.089 bonds (distance) P-C4' energy: -61.025 flat angles C4'-P-C4' energy: -75.643 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -93.663 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: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1000.630018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.630018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.830191 (E_RNA) where: Base-Base interactions energy: -702.976 where: short stacking energy: -301.509 Base-Backbone interact. energy: -1.468 local terms energy: -299.385904 where: bonds (distance) C4'-P energy: -56.117 bonds (distance) P-C4' energy: -54.935 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -91.519 Dist. restrs. and SS energy: 3.200 (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: 70 Temperature: 1.100000 Total energy: -966.065769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.065769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.848196 (E_RNA) where: Base-Base interactions energy: -664.143 where: short stacking energy: -295.580 Base-Backbone interact. energy: -0.815 local terms energy: -301.889989 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -58.312 flat angles C4'-P-C4' energy: -65.337 flat angles P-C4'-P energy: -43.179 tors. eta vs tors. theta energy: -87.419 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: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -878.670035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.670035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.347534 (E_RNA) where: Base-Base interactions energy: -593.112 where: short stacking energy: -263.196 Base-Backbone interact. energy: -1.665 local terms energy: -284.570771 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -70.666 flat angles C4'-P-C4' energy: -61.727 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -73.164 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: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -872.219185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.219185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.069033 (E_RNA) where: Base-Base interactions energy: -592.421 where: short stacking energy: -245.361 Base-Backbone interact. energy: -1.625 local terms energy: -280.023059 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -65.914 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -73.311 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: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -837.422878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.422878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.059281 (E_RNA) where: Base-Base interactions energy: -561.644 where: short stacking energy: -221.579 Base-Backbone interact. energy: 1.994 local terms energy: -278.409230 where: bonds (distance) C4'-P energy: -54.927 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -68.772 flat angles P-C4'-P energy: -45.708 tors. eta vs tors. theta energy: -60.603 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: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -812.982624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.982624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.318739 (E_RNA) where: Base-Base interactions energy: -556.966 where: short stacking energy: -230.852 Base-Backbone interact. energy: -1.458 local terms energy: -258.894082 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -59.884 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -58.584 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -768.625339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.625339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.536030 (E_RNA) where: Base-Base interactions energy: -518.595 where: short stacking energy: -222.320 Base-Backbone interact. energy: -1.920 local terms energy: -249.020837 where: bonds (distance) C4'-P energy: -53.945 bonds (distance) P-C4' energy: -54.879 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -55.907 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: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1114.674591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.674591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.037071 (E_RNA) where: Base-Base interactions energy: -767.949 where: short stacking energy: -329.102 Base-Backbone interact. energy: -1.355 local terms energy: -345.733258 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -67.941 flat angles C4'-P-C4' energy: -71.070 flat angles P-C4'-P energy: -46.490 tors. eta vs tors. theta energy: -103.288 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: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1095.293132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.293132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.392546 (E_RNA) where: Base-Base interactions energy: -747.709 where: short stacking energy: -339.207 Base-Backbone interact. energy: -2.273 local terms energy: -346.410674 where: bonds (distance) C4'-P energy: -66.270 bonds (distance) P-C4' energy: -61.766 flat angles C4'-P-C4' energy: -74.665 flat angles P-C4'-P energy: -43.780 tors. eta vs tors. theta energy: -99.929 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: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1024.154065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.154065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.213639 (E_RNA) where: Base-Base interactions energy: -698.955 where: short stacking energy: -312.380 Base-Backbone interact. energy: -1.192 local terms energy: -326.066441 where: bonds (distance) C4'-P energy: -54.178 bonds (distance) P-C4' energy: -60.572 flat angles C4'-P-C4' energy: -74.033 flat angles P-C4'-P energy: -44.336 tors. eta vs tors. theta energy: -92.947 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: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -957.280363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.280363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.280765 (E_RNA) where: Base-Base interactions energy: -637.515 where: short stacking energy: -283.728 Base-Backbone interact. energy: -2.462 local terms energy: -318.303866 where: bonds (distance) C4'-P energy: -53.875 bonds (distance) P-C4' energy: -71.121 flat angles C4'-P-C4' energy: -63.012 flat angles P-C4'-P energy: -47.863 tors. eta vs tors. theta energy: -82.434 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: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -946.984878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.984878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.835063 (E_RNA) where: Base-Base interactions energy: -637.364 where: short stacking energy: -272.731 Base-Backbone interact. energy: -0.952 local terms energy: -309.519129 where: bonds (distance) C4'-P energy: -56.656 bonds (distance) P-C4' energy: -63.863 flat angles C4'-P-C4' energy: -65.830 flat angles P-C4'-P energy: -43.348 tors. eta vs tors. theta energy: -79.822 Dist. restrs. and SS energy: 0.850 (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: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -940.985747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.985747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.954664 (E_RNA) where: Base-Base interactions energy: -636.693 where: short stacking energy: -281.007 Base-Backbone interact. energy: 0.947 local terms energy: -307.209066 where: bonds (distance) C4'-P energy: -54.410 bonds (distance) P-C4' energy: -65.126 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -46.892 tors. eta vs tors. theta energy: -84.013 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -881.851245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.851245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.301818 (E_RNA) where: Base-Base interactions energy: -602.698 where: short stacking energy: -258.903 Base-Backbone interact. energy: -0.932 local terms energy: -279.671592 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -56.641 flat angles C4'-P-C4' energy: -60.398 flat angles P-C4'-P energy: -40.807 tors. eta vs tors. theta energy: -71.811 Dist. restrs. and SS energy: 1.451 (S_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: 71 Temperature: 1.250000 Total energy: -860.777028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.777028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.385075 (E_RNA) where: Base-Base interactions energy: -572.321 where: short stacking energy: -250.552 Base-Backbone interact. energy: -1.346 local terms energy: -288.717433 where: bonds (distance) C4'-P energy: -59.813 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -43.597 tors. eta vs tors. theta energy: -82.170 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: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -799.775690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.775690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.480393 (E_RNA) where: Base-Base interactions energy: -533.927 where: short stacking energy: -237.592 Base-Backbone interact. energy: 0.351 local terms energy: -266.904790 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -63.706 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -59.199 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: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -770.602327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.602327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.706614 (E_RNA) where: Base-Base interactions energy: -531.898 where: short stacking energy: -218.310 Base-Backbone interact. energy: 4.318 local terms energy: -244.127214 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -52.304 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -48.235 tors. eta vs tors. theta energy: -54.087 Dist. restrs. and SS energy: 1.104 (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: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1109.262294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.262294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.568353 (E_RNA) where: Base-Base interactions energy: -761.631 where: short stacking energy: -344.086 Base-Backbone interact. energy: -1.731 local terms energy: -346.206905 where: bonds (distance) C4'-P energy: -62.473 bonds (distance) P-C4' energy: -66.320 flat angles C4'-P-C4' energy: -69.497 flat angles P-C4'-P energy: -47.304 tors. eta vs tors. theta energy: -100.613 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: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1051.861302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.861302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.445961 (E_RNA) where: Base-Base interactions energy: -713.385 where: short stacking energy: -319.770 Base-Backbone interact. energy: -1.350 local terms energy: -338.711626 where: bonds (distance) C4'-P energy: -65.384 bonds (distance) P-C4' energy: -58.561 flat angles C4'-P-C4' energy: -68.950 flat angles P-C4'-P energy: -43.919 tors. eta vs tors. theta energy: -101.897 Dist. restrs. and SS energy: 1.585 (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: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1044.798679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.798679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.717374 (E_RNA) where: Base-Base interactions energy: -702.608 where: short stacking energy: -332.043 Base-Backbone interact. energy: 0.379 local terms energy: -343.488234 where: bonds (distance) C4'-P energy: -63.513 bonds (distance) P-C4' energy: -54.782 flat angles C4'-P-C4' energy: -75.856 flat angles P-C4'-P energy: -47.323 tors. eta vs tors. theta energy: -102.015 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: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -962.510618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.510618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.779551 (E_RNA) where: Base-Base interactions energy: -645.176 where: short stacking energy: -283.240 Base-Backbone interact. energy: -1.300 local terms energy: -317.303058 where: bonds (distance) C4'-P energy: -63.806 bonds (distance) P-C4' energy: -58.822 flat angles C4'-P-C4' energy: -65.372 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -88.317 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: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -954.956380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.956380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.114677 (E_RNA) where: Base-Base interactions energy: -654.376 where: short stacking energy: -270.827 Base-Backbone interact. energy: 1.616 local terms energy: -303.355293 where: bonds (distance) C4'-P energy: -61.011 bonds (distance) P-C4' energy: -53.972 flat angles C4'-P-C4' energy: -71.778 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -77.538 Dist. restrs. and SS energy: 1.158 (S_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: 72 Temperature: 1.150000 Total energy: -913.496385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.496385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.329373 (E_RNA) where: Base-Base interactions energy: -634.610 where: short stacking energy: -288.143 Base-Backbone interact. energy: 0.110 local terms energy: -280.829355 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -59.925 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -87.651 Dist. restrs. and SS energy: 1.833 (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: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -864.775000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.775000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.390589 (E_RNA) where: Base-Base interactions energy: -597.541 where: short stacking energy: -240.821 Base-Backbone interact. energy: -0.405 local terms energy: -268.444247 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -58.821 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -45.100 tors. eta vs tors. theta energy: -72.146 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: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -820.936370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.936370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.363238 (E_RNA) where: Base-Base interactions energy: -556.883 where: short stacking energy: -230.811 Base-Backbone interact. energy: -1.215 local terms energy: -263.264843 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -61.682 flat angles C4'-P-C4' energy: -65.029 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -65.418 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: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -773.620051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.620051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.141757 (E_RNA) where: Base-Base interactions energy: -505.182 where: short stacking energy: -209.191 Base-Backbone interact. energy: 0.586 local terms energy: -269.546046 where: bonds (distance) C4'-P energy: -54.402 bonds (distance) P-C4' energy: -58.091 flat angles C4'-P-C4' energy: -62.443 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -58.218 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: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -757.268287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.268287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.873831 (E_RNA) where: Base-Base interactions energy: -527.037 where: short stacking energy: -221.888 Base-Backbone interact. energy: 0.915 local terms energy: -232.752142 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -54.794 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1109.498117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.498117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.377398 (E_RNA) where: Base-Base interactions energy: -764.152 where: short stacking energy: -346.774 Base-Backbone interact. energy: 2.092 local terms energy: -348.317131 where: bonds (distance) C4'-P energy: -63.284 bonds (distance) P-C4' energy: -57.848 flat angles C4'-P-C4' energy: -75.987 flat angles P-C4'-P energy: -48.161 tors. eta vs tors. theta energy: -103.037 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: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1059.096883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.096883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.395195 (E_RNA) where: Base-Base interactions energy: -710.906 where: short stacking energy: -322.499 Base-Backbone interact. energy: 1.077 local terms energy: -350.565817 where: bonds (distance) C4'-P energy: -72.414 bonds (distance) P-C4' energy: -63.667 flat angles C4'-P-C4' energy: -73.585 flat angles P-C4'-P energy: -41.901 tors. eta vs tors. theta energy: -98.998 Dist. restrs. and SS energy: 1.298 (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: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1033.321726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.321726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.952715 (E_RNA) where: Base-Base interactions energy: -695.239 where: short stacking energy: -299.964 Base-Backbone interact. energy: -0.706 local terms energy: -339.007890 where: bonds (distance) C4'-P energy: -68.669 bonds (distance) P-C4' energy: -67.909 flat angles C4'-P-C4' energy: -71.588 flat angles P-C4'-P energy: -49.471 tors. eta vs tors. theta energy: -81.370 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: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -986.853894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.853894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.606667 (E_RNA) where: Base-Base interactions energy: -657.231 where: short stacking energy: -292.721 Base-Backbone interact. energy: -0.581 local terms energy: -329.794940 where: bonds (distance) C4'-P energy: -69.339 bonds (distance) P-C4' energy: -53.925 flat angles C4'-P-C4' energy: -72.423 flat angles P-C4'-P energy: -47.101 tors. eta vs tors. theta energy: -87.007 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: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -931.198731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.198731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.570292 (E_RNA) where: Base-Base interactions energy: -638.181 where: short stacking energy: -281.071 Base-Backbone interact. energy: -0.231 local terms energy: -294.157448 where: bonds (distance) C4'-P energy: -54.168 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -65.484 flat angles P-C4'-P energy: -42.839 tors. eta vs tors. theta energy: -75.809 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: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -890.656438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.656438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.470422 (E_RNA) where: Base-Base interactions energy: -592.834 where: short stacking energy: -258.690 Base-Backbone interact. energy: -1.200 local terms energy: -297.436301 where: bonds (distance) C4'-P energy: -62.151 bonds (distance) P-C4' energy: -63.393 flat angles C4'-P-C4' energy: -58.730 flat angles P-C4'-P energy: -43.476 tors. eta vs tors. theta energy: -69.687 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: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -864.414470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.414470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.386612 (E_RNA) where: Base-Base interactions energy: -602.455 where: short stacking energy: -260.213 Base-Backbone interact. energy: -0.559 local terms energy: -262.372391 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -51.663 flat angles C4'-P-C4' energy: -66.717 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -65.790 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: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -794.233843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.233843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.883918 (E_RNA) where: Base-Base interactions energy: -537.051 where: short stacking energy: -230.471 Base-Backbone interact. energy: 1.261 local terms energy: -259.094253 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -65.827 flat angles C4'-P-C4' energy: -59.697 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -60.076 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: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -805.814834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.814834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.739488 (E_RNA) where: Base-Base interactions energy: -544.959 where: short stacking energy: -224.863 Base-Backbone interact. energy: 0.598 local terms energy: -262.379466 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -60.189 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -67.496 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: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -778.231007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.231007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.987565 (E_RNA) where: Base-Base interactions energy: -527.661 where: short stacking energy: -225.443 Base-Backbone interact. energy: -0.705 local terms energy: -251.621464 where: bonds (distance) C4'-P energy: -57.269 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -58.813 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1124.038305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.038305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.863176 (E_RNA) where: Base-Base interactions energy: -765.289 where: short stacking energy: -343.919 Base-Backbone interact. energy: 1.322 local terms energy: -360.896134 where: bonds (distance) C4'-P energy: -66.499 bonds (distance) P-C4' energy: -69.563 flat angles C4'-P-C4' energy: -72.190 flat angles P-C4'-P energy: -50.921 tors. eta vs tors. theta energy: -101.723 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: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1060.629434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.629434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.290959 (E_RNA) where: Base-Base interactions energy: -738.636 where: short stacking energy: -323.558 Base-Backbone interact. energy: -1.468 local terms energy: -321.186383 where: bonds (distance) C4'-P energy: -54.036 bonds (distance) P-C4' energy: -59.040 flat angles C4'-P-C4' energy: -69.423 flat angles P-C4'-P energy: -44.009 tors. eta vs tors. theta energy: -94.679 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: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1027.885653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.885653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.536808 (E_RNA) where: Base-Base interactions energy: -703.590 where: short stacking energy: -304.149 Base-Backbone interact. energy: 1.180 local terms energy: -328.126886 where: bonds (distance) C4'-P energy: -65.288 bonds (distance) P-C4' energy: -59.788 flat angles C4'-P-C4' energy: -71.147 flat angles P-C4'-P energy: -43.125 tors. eta vs tors. theta energy: -88.780 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1007.521235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.521235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.255541 (E_RNA) where: Base-Base interactions energy: -704.786 where: short stacking energy: -304.563 Base-Backbone interact. energy: -0.577 local terms energy: -302.892329 where: bonds (distance) C4'-P energy: -53.271 bonds (distance) P-C4' energy: -56.177 flat angles C4'-P-C4' energy: -57.691 flat angles P-C4'-P energy: -45.243 tors. eta vs tors. theta energy: -90.511 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: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -942.294192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.294192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.548190 (E_RNA) where: Base-Base interactions energy: -651.056 where: short stacking energy: -281.197 Base-Backbone interact. energy: -0.845 local terms energy: -292.647420 where: bonds (distance) C4'-P energy: -55.556 bonds (distance) P-C4' energy: -52.629 flat angles C4'-P-C4' energy: -60.931 flat angles P-C4'-P energy: -43.506 tors. eta vs tors. theta energy: -80.026 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -929.237865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.237865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.368611 (E_RNA) where: Base-Base interactions energy: -641.684 where: short stacking energy: -276.307 Base-Backbone interact. energy: -1.077 local terms energy: -286.607587 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -62.517 flat angles C4'-P-C4' energy: -61.750 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -84.331 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: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -840.903314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.903314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.174982 (E_RNA) where: Base-Base interactions energy: -564.637 where: short stacking energy: -235.622 Base-Backbone interact. energy: -0.601 local terms energy: -276.936891 where: bonds (distance) C4'-P energy: -55.295 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -55.735 flat angles P-C4'-P energy: -39.532 tors. eta vs tors. theta energy: -72.376 Dist. restrs. and SS energy: 1.272 (S_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: 74 Temperature: 1.250000 Total energy: -816.449175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.449175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.950904 (E_RNA) where: Base-Base interactions energy: -533.351 where: short stacking energy: -232.052 Base-Backbone interact. energy: -0.447 local terms energy: -283.152169 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -69.471 flat angles C4'-P-C4' energy: -62.801 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -68.619 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: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -801.941317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.941317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.481603 (E_RNA) where: Base-Base interactions energy: -552.070 where: short stacking energy: -226.467 Base-Backbone interact. energy: 0.203 local terms energy: -250.614410 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -61.716 flat angles C4'-P-C4' energy: -55.339 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -56.942 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: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -760.350240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.350240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.052487 (E_RNA) where: Base-Base interactions energy: -522.364 where: short stacking energy: -225.752 Base-Backbone interact. energy: -1.299 local terms energy: -237.389081 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -57.065 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -51.299 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: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1120.456263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.456263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.397980 (E_RNA) where: Base-Base interactions energy: -773.582 where: short stacking energy: -326.098 Base-Backbone interact. energy: -0.164 local terms energy: -347.652186 where: bonds (distance) C4'-P energy: -65.993 bonds (distance) P-C4' energy: -66.323 flat angles C4'-P-C4' energy: -71.860 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -101.585 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: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1067.365373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.365373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.250525 (E_RNA) where: Base-Base interactions energy: -729.445 where: short stacking energy: -314.193 Base-Backbone interact. energy: -0.421 local terms energy: -338.384847 where: bonds (distance) C4'-P energy: -60.567 bonds (distance) P-C4' energy: -60.115 flat angles C4'-P-C4' energy: -76.830 flat angles P-C4'-P energy: -50.057 tors. eta vs tors. theta energy: -90.816 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: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1050.234784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.234784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.576203 (E_RNA) where: Base-Base interactions energy: -712.300 where: short stacking energy: -338.591 Base-Backbone interact. energy: 4.287 local terms energy: -342.563432 where: bonds (distance) C4'-P energy: -61.456 bonds (distance) P-C4' energy: -65.281 flat angles C4'-P-C4' energy: -70.786 flat angles P-C4'-P energy: -45.975 tors. eta vs tors. theta energy: -99.066 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: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -965.791624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.791624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.733546 (E_RNA) where: Base-Base interactions energy: -646.445 where: short stacking energy: -273.658 Base-Backbone interact. energy: -0.794 local terms energy: -319.494513 where: bonds (distance) C4'-P energy: -55.092 bonds (distance) P-C4' energy: -64.932 flat angles C4'-P-C4' energy: -66.880 flat angles P-C4'-P energy: -47.187 tors. eta vs tors. theta energy: -85.403 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: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -999.688311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.688311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.074214 (E_RNA) where: Base-Base interactions energy: -701.174 where: short stacking energy: -299.963 Base-Backbone interact. energy: -0.333 local terms energy: -300.566696 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -57.473 flat angles C4'-P-C4' energy: -60.295 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -97.822 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: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -873.018141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.018141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.082392 (E_RNA) where: Base-Base interactions energy: -586.864 where: short stacking energy: -273.937 Base-Backbone interact. energy: -1.904 local terms energy: -285.313894 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -69.129 flat angles C4'-P-C4' energy: -61.839 flat angles P-C4'-P energy: -45.531 tors. eta vs tors. theta energy: -71.239 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: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -855.795594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.795594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.777510 (E_RNA) where: Base-Base interactions energy: -571.385 where: short stacking energy: -237.294 Base-Backbone interact. energy: -0.427 local terms energy: -284.965280 where: bonds (distance) C4'-P energy: -53.507 bonds (distance) P-C4' energy: -61.385 flat angles C4'-P-C4' energy: -60.418 flat angles P-C4'-P energy: -46.035 tors. eta vs tors. theta energy: -63.620 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: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -837.126556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.126556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.215967 (E_RNA) where: Base-Base interactions energy: -556.089 where: short stacking energy: -220.980 Base-Backbone interact. energy: -2.443 local terms energy: -279.683915 where: bonds (distance) C4'-P energy: -56.136 bonds (distance) P-C4' energy: -59.748 flat angles C4'-P-C4' energy: -62.984 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -65.613 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: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -808.821134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.821134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.561167 (E_RNA) where: Base-Base interactions energy: -569.646 where: short stacking energy: -258.923 Base-Backbone interact. energy: 13.623 local terms energy: -253.537811 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -60.095 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -70.715 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: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -798.981606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.981606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.810060 (E_RNA) where: Base-Base interactions energy: -540.867 where: short stacking energy: -232.472 Base-Backbone interact. energy: -1.133 local terms energy: -257.809854 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -55.968 flat angles C4'-P-C4' energy: -65.727 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -57.480 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: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1105.317652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.317652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.063493 (E_RNA) where: Base-Base interactions energy: -774.055 where: short stacking energy: -326.523 Base-Backbone interact. energy: -1.385 local terms energy: -330.623365 where: bonds (distance) C4'-P energy: -59.257 bonds (distance) P-C4' energy: -67.628 flat angles C4'-P-C4' energy: -68.268 flat angles P-C4'-P energy: -41.211 tors. eta vs tors. theta energy: -94.260 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: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1049.268215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.268215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.128820 (E_RNA) where: Base-Base interactions energy: -712.160 where: short stacking energy: -307.897 Base-Backbone interact. energy: 0.197 local terms energy: -338.166046 where: bonds (distance) C4'-P energy: -68.678 bonds (distance) P-C4' energy: -64.029 flat angles C4'-P-C4' energy: -69.026 flat angles P-C4'-P energy: -52.304 tors. eta vs tors. theta energy: -84.129 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: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1039.428646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.428646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.980361 (E_RNA) where: Base-Base interactions energy: -719.014 where: short stacking energy: -320.529 Base-Backbone interact. energy: 0.689 local terms energy: -321.655141 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -57.604 flat angles C4'-P-C4' energy: -70.409 flat angles P-C4'-P energy: -55.017 tors. eta vs tors. theta energy: -96.026 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: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -973.576972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.576972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.962607 (E_RNA) where: Base-Base interactions energy: -672.135 where: short stacking energy: -276.811 Base-Backbone interact. energy: -1.498 local terms energy: -301.329869 where: bonds (distance) C4'-P energy: -54.825 bonds (distance) P-C4' energy: -61.726 flat angles C4'-P-C4' energy: -68.444 flat angles P-C4'-P energy: -41.484 tors. eta vs tors. theta energy: -74.851 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1029.101416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.101416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.053318 (E_RNA) where: Base-Base interactions energy: -695.531 where: short stacking energy: -300.183 Base-Backbone interact. energy: -0.191 local terms energy: -334.331527 where: bonds (distance) C4'-P energy: -60.100 bonds (distance) P-C4' energy: -64.804 flat angles C4'-P-C4' energy: -69.490 flat angles P-C4'-P energy: -41.623 tors. eta vs tors. theta energy: -98.314 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: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -892.708863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.708863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.886966 (E_RNA) where: Base-Base interactions energy: -601.718 where: short stacking energy: -269.164 Base-Backbone interact. energy: -1.126 local terms energy: -291.042996 where: bonds (distance) C4'-P energy: -54.858 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -71.350 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -78.501 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: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -871.556409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.556409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.919095 (E_RNA) where: Base-Base interactions energy: -588.998 where: short stacking energy: -262.915 Base-Backbone interact. energy: -0.021 local terms energy: -283.899975 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -70.327 flat angles C4'-P-C4' energy: -59.918 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -67.423 Dist. restrs. and SS energy: 1.363 (S_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: 76 Temperature: 1.250000 Total energy: -861.663566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.663566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.661659 (E_RNA) where: Base-Base interactions energy: -576.863 where: short stacking energy: -252.499 Base-Backbone interact. energy: -0.642 local terms energy: -287.156243 where: bonds (distance) C4'-P energy: -59.337 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -59.658 flat angles P-C4'-P energy: -46.124 tors. eta vs tors. theta energy: -69.506 Dist. restrs. and SS energy: 2.998 (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: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -763.620588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.620588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.025064 (E_RNA) where: Base-Base interactions energy: -528.569 where: short stacking energy: -226.756 Base-Backbone interact. energy: -0.144 local terms energy: -237.312231 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -51.116 flat angles C4'-P-C4' energy: -53.495 flat angles P-C4'-P energy: -39.883 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -764.468251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.468251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.105956 (E_RNA) where: Base-Base interactions energy: -519.806 where: short stacking energy: -209.576 Base-Backbone interact. energy: 1.418 local terms energy: -247.718603 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -61.637 flat angles P-C4'-P energy: -45.027 tors. eta vs tors. theta energy: -53.175 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1111.744955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.744955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.648669 (E_RNA) where: Base-Base interactions energy: -755.705 where: short stacking energy: -329.326 Base-Backbone interact. energy: -1.411 local terms energy: -355.532948 where: bonds (distance) C4'-P energy: -62.817 bonds (distance) P-C4' energy: -60.498 flat angles C4'-P-C4' energy: -76.094 flat angles P-C4'-P energy: -55.558 tors. eta vs tors. theta energy: -100.566 Dist. restrs. and SS energy: 0.904 (S_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: 77 Temperature: 0.950000 Total energy: -1070.083154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.083154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.895612 (E_RNA) where: Base-Base interactions energy: -724.574 where: short stacking energy: -337.303 Base-Backbone interact. energy: 0.076 local terms energy: -346.397601 where: bonds (distance) C4'-P energy: -64.036 bonds (distance) P-C4' energy: -66.428 flat angles C4'-P-C4' energy: -73.215 flat angles P-C4'-P energy: -44.116 tors. eta vs tors. theta energy: -98.602 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1027.522485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.522485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.943765 (E_RNA) where: Base-Base interactions energy: -696.438 where: short stacking energy: -294.669 Base-Backbone interact. energy: -1.240 local terms energy: -331.265101 where: bonds (distance) C4'-P energy: -58.560 bonds (distance) P-C4' energy: -65.843 flat angles C4'-P-C4' energy: -63.836 flat angles P-C4'-P energy: -53.797 tors. eta vs tors. theta energy: -89.230 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1029.068451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.068451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.011155 (E_RNA) where: Base-Base interactions energy: -702.877 where: short stacking energy: -326.584 Base-Backbone interact. energy: -0.517 local terms energy: -326.617085 where: bonds (distance) C4'-P energy: -64.056 bonds (distance) P-C4' energy: -59.065 flat angles C4'-P-C4' energy: -67.393 flat angles P-C4'-P energy: -43.149 tors. eta vs tors. theta energy: -92.954 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. 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: -949.261279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.261279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.053111 (E_RNA) where: Base-Base interactions energy: -631.122 where: short stacking energy: -287.501 Base-Backbone interact. energy: -0.722 local terms energy: -318.208298 where: bonds (distance) C4'-P energy: -51.738 bonds (distance) P-C4' energy: -61.585 flat angles C4'-P-C4' energy: -65.742 flat angles P-C4'-P energy: -52.408 tors. eta vs tors. theta energy: -86.736 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: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -914.530569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.530569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.713917 (E_RNA) where: Base-Base interactions energy: -607.148 where: short stacking energy: -275.370 Base-Backbone interact. energy: -1.896 local terms energy: -306.670051 where: bonds (distance) C4'-P energy: -61.494 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -66.480 flat angles P-C4'-P energy: -46.973 tors. eta vs tors. theta energy: -78.463 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: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -838.904955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.904955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.438534 (E_RNA) where: Base-Base interactions energy: -571.577 where: short stacking energy: -237.831 Base-Backbone interact. energy: 0.766 local terms energy: -268.626721 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -62.792 flat angles P-C4'-P energy: -45.007 tors. eta vs tors. theta energy: -57.311 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: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -815.350708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.350708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.346078 (E_RNA) where: Base-Base interactions energy: -566.277 where: short stacking energy: -239.266 Base-Backbone interact. energy: 4.503 local terms energy: -256.572704 where: bonds (distance) C4'-P energy: -53.929 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -62.108 flat angles P-C4'-P energy: -47.002 tors. eta vs tors. theta energy: -56.785 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: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -774.156098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.156098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.497529 (E_RNA) where: Base-Base interactions energy: -514.576 where: short stacking energy: -212.965 Base-Backbone interact. energy: -1.362 local terms energy: -259.559381 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -61.070 flat angles P-C4'-P energy: -45.542 tors. eta vs tors. theta energy: -59.299 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: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -767.483650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.483650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.772290 (E_RNA) where: Base-Base interactions energy: -519.309 where: short stacking energy: -212.831 Base-Backbone interact. energy: -0.885 local terms energy: -249.577559 where: bonds (distance) C4'-P energy: -51.602 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -59.704 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -51.620 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: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1132.368245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.368245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.315874 (E_RNA) where: Base-Base interactions energy: -773.277 where: short stacking energy: -341.842 Base-Backbone interact. energy: -1.214 local terms energy: -358.824978 where: bonds (distance) C4'-P energy: -68.623 bonds (distance) P-C4' energy: -62.947 flat angles C4'-P-C4' energy: -80.598 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -104.415 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1081.593265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.593265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.031306 (E_RNA) where: Base-Base interactions energy: -754.060 where: short stacking energy: -330.379 Base-Backbone interact. energy: 1.822 local terms energy: -329.793814 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -70.876 flat angles C4'-P-C4' energy: -66.321 flat angles P-C4'-P energy: -47.951 tors. eta vs tors. theta energy: -97.191 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: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1077.780445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.780445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.629988 (E_RNA) where: Base-Base interactions energy: -734.029 where: short stacking energy: -317.180 Base-Backbone interact. energy: -1.810 local terms energy: -342.791239 where: bonds (distance) C4'-P energy: -69.969 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -73.558 flat angles P-C4'-P energy: -46.195 tors. eta vs tors. theta energy: -100.875 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1019.751668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.751668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.279442 (E_RNA) where: Base-Base interactions energy: -693.992 where: short stacking energy: -293.207 Base-Backbone interact. energy: -1.906 local terms energy: -324.381760 where: bonds (distance) C4'-P energy: -60.683 bonds (distance) P-C4' energy: -68.152 flat angles C4'-P-C4' energy: -59.463 flat angles P-C4'-P energy: -53.235 tors. eta vs tors. theta energy: -82.849 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: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -955.442290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.442290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.621412 (E_RNA) where: Base-Base interactions energy: -659.372 where: short stacking energy: -275.197 Base-Backbone interact. energy: -1.194 local terms energy: -296.056213 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -65.466 flat angles C4'-P-C4' energy: -64.161 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -75.962 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -916.320733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.320733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.320367 (E_RNA) where: Base-Base interactions energy: -635.266 where: short stacking energy: -280.328 Base-Backbone interact. energy: 0.168 local terms energy: -282.221917 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -60.095 flat angles C4'-P-C4' energy: -60.228 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -75.228 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: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -836.096515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.096515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.444851 (E_RNA) where: Base-Base interactions energy: -554.706 where: short stacking energy: -258.843 Base-Backbone interact. energy: -0.178 local terms energy: -282.560602 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -61.316 flat angles C4'-P-C4' energy: -67.536 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -62.373 Dist. restrs. and SS energy: 1.348 (S_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: 78 Temperature: 1.250000 Total energy: -806.792673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.792673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.726615 (E_RNA) where: Base-Base interactions energy: -550.598 where: short stacking energy: -234.955 Base-Backbone interact. energy: -1.940 local terms energy: -256.188292 where: bonds (distance) C4'-P energy: -60.833 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -54.493 Dist. restrs. and SS energy: 1.934 (S_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: 78 Temperature: 1.300000 Total energy: -783.725486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.725486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.221607 (E_RNA) where: Base-Base interactions energy: -529.878 where: short stacking energy: -224.472 Base-Backbone interact. energy: -1.772 local terms energy: -253.571631 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -56.463 flat angles C4'-P-C4' energy: -59.077 flat angles P-C4'-P energy: -42.519 tors. eta vs tors. theta energy: -51.996 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: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -758.058664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.058664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.941281 (E_RNA) where: Base-Base interactions energy: -515.515 where: short stacking energy: -216.905 Base-Backbone interact. energy: -0.271 local terms energy: -243.154908 where: bonds (distance) C4'-P energy: -55.590 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -56.390 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1117.791338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.791338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.878351 (E_RNA) where: Base-Base interactions energy: -773.072 where: short stacking energy: -324.866 Base-Backbone interact. energy: -0.858 local terms energy: -344.947946 where: bonds (distance) C4'-P energy: -54.251 bonds (distance) P-C4' energy: -65.401 flat angles C4'-P-C4' energy: -74.270 flat angles P-C4'-P energy: -49.904 tors. eta vs tors. theta energy: -101.123 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: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1088.497654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.497654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.146081 (E_RNA) where: Base-Base interactions energy: -730.374 where: short stacking energy: -320.130 Base-Backbone interact. energy: -1.383 local terms energy: -357.388970 where: bonds (distance) C4'-P energy: -63.187 bonds (distance) P-C4' energy: -71.687 flat angles C4'-P-C4' energy: -72.401 flat angles P-C4'-P energy: -55.476 tors. eta vs tors. theta energy: -94.638 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1061.548900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.548900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.984877 (E_RNA) where: Base-Base interactions energy: -724.566 where: short stacking energy: -315.957 Base-Backbone interact. energy: -1.536 local terms energy: -335.883350 where: bonds (distance) C4'-P energy: -58.290 bonds (distance) P-C4' energy: -58.922 flat angles C4'-P-C4' energy: -67.081 flat angles P-C4'-P energy: -53.261 tors. eta vs tors. theta energy: -98.329 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: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -992.811333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.811333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.260011 (E_RNA) where: Base-Base interactions energy: -687.115 where: short stacking energy: -300.601 Base-Backbone interact. energy: -0.632 local terms energy: -305.512996 where: bonds (distance) C4'-P energy: -58.340 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -68.173 flat angles P-C4'-P energy: -44.042 tors. eta vs tors. theta energy: -85.799 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: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -954.711165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.711165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.012598 (E_RNA) where: Base-Base interactions energy: -651.853 where: short stacking energy: -283.972 Base-Backbone interact. energy: -2.318 local terms energy: -301.842313 where: bonds (distance) C4'-P energy: -57.318 bonds (distance) P-C4' energy: -57.994 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -50.897 tors. eta vs tors. theta energy: -81.454 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: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -928.103551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.103551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.145654 (E_RNA) where: Base-Base interactions energy: -636.452 where: short stacking energy: -270.725 Base-Backbone interact. energy: -0.694 local terms energy: -294.000025 where: bonds (distance) C4'-P energy: -52.249 bonds (distance) P-C4' energy: -62.517 flat angles C4'-P-C4' energy: -65.319 flat angles P-C4'-P energy: -48.494 tors. eta vs tors. theta energy: -65.421 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -823.224831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.224831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.630010 (E_RNA) where: Base-Base interactions energy: -555.554 where: short stacking energy: -228.041 Base-Backbone interact. energy: -1.393 local terms energy: -266.683083 where: bonds (distance) C4'-P energy: -56.424 bonds (distance) P-C4' energy: -57.655 flat angles C4'-P-C4' energy: -66.063 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -61.300 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: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -828.699610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.699610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.936485 (E_RNA) where: Base-Base interactions energy: -553.442 where: short stacking energy: -234.323 Base-Backbone interact. energy: -1.388 local terms energy: -275.106839 where: bonds (distance) C4'-P energy: -59.183 bonds (distance) P-C4' energy: -65.786 flat angles C4'-P-C4' energy: -58.685 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -55.685 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: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -757.402060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.402060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.193800 (E_RNA) where: Base-Base interactions energy: -512.522 where: short stacking energy: -219.610 Base-Backbone interact. energy: -2.106 local terms energy: -243.565419 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -57.874 flat angles C4'-P-C4' energy: -52.256 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -53.269 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: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -751.151937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.151937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.356966 (E_RNA) where: Base-Base interactions energy: -517.366 where: short stacking energy: -211.698 Base-Backbone interact. energy: 0.045 local terms energy: -235.035382 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -57.302 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -40.581 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: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1105.124242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.124242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.635728 (E_RNA) where: Base-Base interactions energy: -751.354 where: short stacking energy: -335.649 Base-Backbone interact. energy: 0.643 local terms energy: -355.924625 where: bonds (distance) C4'-P energy: -64.205 bonds (distance) P-C4' energy: -72.902 flat angles C4'-P-C4' energy: -66.004 flat angles P-C4'-P energy: -54.448 tors. eta vs tors. theta energy: -98.366 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: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1077.717032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.717032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.749319 (E_RNA) where: Base-Base interactions energy: -742.124 where: short stacking energy: -320.921 Base-Backbone interact. energy: -0.629 local terms energy: -335.995919 where: bonds (distance) C4'-P energy: -66.518 bonds (distance) P-C4' energy: -65.489 flat angles C4'-P-C4' energy: -66.789 flat angles P-C4'-P energy: -43.823 tors. eta vs tors. theta energy: -93.377 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: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1064.892322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.892322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.175775 (E_RNA) where: Base-Base interactions energy: -724.643 where: short stacking energy: -330.173 Base-Backbone interact. energy: -0.841 local terms energy: -339.692256 where: bonds (distance) C4'-P energy: -66.989 bonds (distance) P-C4' energy: -69.088 flat angles C4'-P-C4' energy: -64.671 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -97.832 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: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -981.578524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.578524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.967273 (E_RNA) where: Base-Base interactions energy: -689.763 where: short stacking energy: -296.525 Base-Backbone interact. energy: -1.649 local terms energy: -291.554566 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -58.115 flat angles C4'-P-C4' energy: -61.888 flat angles P-C4'-P energy: -43.602 tors. eta vs tors. theta energy: -84.897 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: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -920.397743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.397743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.534508 (E_RNA) where: Base-Base interactions energy: -624.619 where: short stacking energy: -273.004 Base-Backbone interact. energy: -0.736 local terms energy: -298.179730 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -65.903 flat angles C4'-P-C4' energy: -63.631 flat angles P-C4'-P energy: -42.683 tors. eta vs tors. theta energy: -78.533 Dist. restrs. and SS energy: 3.137 (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: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -924.250158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.250158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.792962 (E_RNA) where: Base-Base interactions energy: -621.109 where: short stacking energy: -284.848 Base-Backbone interact. energy: -0.116 local terms energy: -303.568054 where: bonds (distance) C4'-P energy: -61.128 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -69.246 flat angles P-C4'-P energy: -49.599 tors. eta vs tors. theta energy: -77.695 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: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -876.964264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.964264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.738011 (E_RNA) where: Base-Base interactions energy: -590.165 where: short stacking energy: -274.965 Base-Backbone interact. energy: 0.170 local terms energy: -287.743396 where: bonds (distance) C4'-P energy: -58.194 bonds (distance) P-C4' energy: -62.330 flat angles C4'-P-C4' energy: -62.691 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -76.769 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: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -803.493647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.493647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.276936 (E_RNA) where: Base-Base interactions energy: -535.609 where: short stacking energy: -237.363 Base-Backbone interact. energy: 0.940 local terms energy: -270.607404 where: bonds (distance) C4'-P energy: -57.126 bonds (distance) P-C4' energy: -59.621 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -44.651 tors. eta vs tors. theta energy: -55.853 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: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -764.101897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.101897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.474473 (E_RNA) where: Base-Base interactions energy: -527.863 where: short stacking energy: -220.038 Base-Backbone interact. energy: -1.528 local terms energy: -236.083938 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -62.235 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -760.342878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.342878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.520014 (E_RNA) where: Base-Base interactions energy: -522.298 where: short stacking energy: -216.883 Base-Backbone interact. energy: -0.945 local terms energy: -238.276211 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -57.346 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -49.823 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: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1106.191831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.191831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.369922 (E_RNA) where: Base-Base interactions energy: -746.209 where: short stacking energy: -342.291 Base-Backbone interact. energy: -0.851 local terms energy: -360.309742 where: bonds (distance) C4'-P energy: -62.584 bonds (distance) P-C4' energy: -60.787 flat angles C4'-P-C4' energy: -75.265 flat angles P-C4'-P energy: -54.806 tors. eta vs tors. theta energy: -106.868 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: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1090.286859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.286859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.696525 (E_RNA) where: Base-Base interactions energy: -760.576 where: short stacking energy: -321.104 Base-Backbone interact. energy: -1.659 local terms energy: -328.461216 where: bonds (distance) C4'-P energy: -55.301 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -69.362 flat angles P-C4'-P energy: -54.522 tors. eta vs tors. theta energy: -93.138 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: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1043.510601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.510601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.898411 (E_RNA) where: Base-Base interactions energy: -708.255 where: short stacking energy: -317.848 Base-Backbone interact. energy: -0.244 local terms energy: -335.400190 where: bonds (distance) C4'-P energy: -61.719 bonds (distance) P-C4' energy: -59.492 flat angles C4'-P-C4' energy: -68.176 flat angles P-C4'-P energy: -52.168 tors. eta vs tors. theta energy: -93.846 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: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1011.522797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.522797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.442558 (E_RNA) where: Base-Base interactions energy: -694.524 where: short stacking energy: -293.593 Base-Backbone interact. energy: 1.081 local terms energy: -318.999069 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -68.733 flat angles C4'-P-C4' energy: -67.054 flat angles P-C4'-P energy: -47.535 tors. eta vs tors. theta energy: -83.060 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: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -941.339859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.339859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.381163 (E_RNA) where: Base-Base interactions energy: -634.734 where: short stacking energy: -283.172 Base-Backbone interact. energy: -0.878 local terms energy: -309.768964 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -62.763 flat angles P-C4'-P energy: -49.454 tors. eta vs tors. theta energy: -87.124 Dist. restrs. and SS energy: 4.041 (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: 81 Temperature: 1.150000 Total energy: -863.803951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.803951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.409864 (E_RNA) where: Base-Base interactions energy: -568.729 where: short stacking energy: -252.177 Base-Backbone interact. energy: -2.732 local terms energy: -292.949625 where: bonds (distance) C4'-P energy: -57.559 bonds (distance) P-C4' energy: -61.971 flat angles C4'-P-C4' energy: -61.565 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -72.812 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: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -851.288757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.288757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.014707 (E_RNA) where: Base-Base interactions energy: -576.579 where: short stacking energy: -243.365 Base-Backbone interact. energy: -1.947 local terms energy: -273.488619 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -55.575 flat angles C4'-P-C4' energy: -60.064 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -70.410 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: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -794.047901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.047901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.165315 (E_RNA) where: Base-Base interactions energy: -544.548 where: short stacking energy: -243.692 Base-Backbone interact. energy: 3.629 local terms energy: -255.246583 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -61.372 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -58.459 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: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -800.805043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.805043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.343321 (E_RNA) where: Base-Base interactions energy: -533.527 where: short stacking energy: -233.611 Base-Backbone interact. energy: -0.609 local terms energy: -267.207356 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -56.037 flat angles C4'-P-C4' energy: -65.543 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -64.500 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: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -772.356197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.356197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.968470 (E_RNA) where: Base-Base interactions energy: -509.275 where: short stacking energy: -225.443 Base-Backbone interact. energy: 3.296 local terms energy: -267.989067 where: bonds (distance) C4'-P energy: -54.496 bonds (distance) P-C4' energy: -61.135 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -66.995 Dist. restrs. and SS energy: 1.612 (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: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1104.432100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.432100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.977255 (E_RNA) where: Base-Base interactions energy: -760.738 where: short stacking energy: -331.295 Base-Backbone interact. energy: -0.976 local terms energy: -343.263356 where: bonds (distance) C4'-P energy: -63.050 bonds (distance) P-C4' energy: -60.478 flat angles C4'-P-C4' energy: -76.526 flat angles P-C4'-P energy: -48.383 tors. eta vs tors. theta energy: -94.827 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: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1089.884806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.884806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.259420 (E_RNA) where: Base-Base interactions energy: -741.562 where: short stacking energy: -344.665 Base-Backbone interact. energy: -0.490 local terms energy: -349.207057 where: bonds (distance) C4'-P energy: -53.747 bonds (distance) P-C4' energy: -68.793 flat angles C4'-P-C4' energy: -77.033 flat angles P-C4'-P energy: -46.175 tors. eta vs tors. theta energy: -103.459 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: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1059.999346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.999346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.607413 (E_RNA) where: Base-Base interactions energy: -739.679 where: short stacking energy: -304.477 Base-Backbone interact. energy: -1.555 local terms energy: -319.373058 where: bonds (distance) C4'-P energy: -52.519 bonds (distance) P-C4' energy: -62.711 flat angles C4'-P-C4' energy: -69.439 flat angles P-C4'-P energy: -45.562 tors. eta vs tors. theta energy: -89.141 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: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1002.393550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.393550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.086403 (E_RNA) where: Base-Base interactions energy: -683.113 where: short stacking energy: -318.120 Base-Backbone interact. energy: -1.332 local terms energy: -319.641846 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -52.495 flat angles C4'-P-C4' energy: -76.060 flat angles P-C4'-P energy: -47.534 tors. eta vs tors. theta energy: -93.073 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: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -931.712447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.712447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.572949 (E_RNA) where: Base-Base interactions energy: -621.770 where: short stacking energy: -270.148 Base-Backbone interact. energy: -1.358 local terms energy: -309.445522 where: bonds (distance) C4'-P energy: -54.065 bonds (distance) P-C4' energy: -58.360 flat angles C4'-P-C4' energy: -72.596 flat angles P-C4'-P energy: -50.069 tors. eta vs tors. theta energy: -74.355 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: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -892.649454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.649454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.780887 (E_RNA) where: Base-Base interactions energy: -580.510 where: short stacking energy: -250.748 Base-Backbone interact. energy: -1.462 local terms energy: -315.808964 where: bonds (distance) C4'-P energy: -68.100 bonds (distance) P-C4' energy: -60.404 flat angles C4'-P-C4' energy: -63.000 flat angles P-C4'-P energy: -43.387 tors. eta vs tors. theta energy: -80.918 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -845.014804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.014804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.888023 (E_RNA) where: Base-Base interactions energy: -579.744 where: short stacking energy: -240.036 Base-Backbone interact. energy: 0.820 local terms energy: -266.964489 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -60.903 flat angles P-C4'-P energy: -43.720 tors. eta vs tors. theta energy: -62.087 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: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -828.077538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.077538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.943266 (E_RNA) where: Base-Base interactions energy: -557.880 where: short stacking energy: -231.629 Base-Backbone interact. energy: -1.525 local terms energy: -269.538125 where: bonds (distance) C4'-P energy: -53.611 bonds (distance) P-C4' energy: -57.824 flat angles C4'-P-C4' energy: -62.238 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -61.796 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: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -815.422484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.422484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.674126 (E_RNA) where: Base-Base interactions energy: -564.833 where: short stacking energy: -257.896 Base-Backbone interact. energy: -0.617 local terms energy: -252.224137 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -54.726 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -66.813 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: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -773.391833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.391833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.421878 (E_RNA) where: Base-Base interactions energy: -522.401 where: short stacking energy: -223.899 Base-Backbone interact. energy: -1.050 local terms energy: -250.970342 where: bonds (distance) C4'-P energy: -56.245 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -54.049 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -64.790 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: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1089.769147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.769147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.166845 (E_RNA) where: Base-Base interactions energy: -737.695 where: short stacking energy: -326.064 Base-Backbone interact. energy: 0.456 local terms energy: -352.928141 where: bonds (distance) C4'-P energy: -65.238 bonds (distance) P-C4' energy: -63.782 flat angles C4'-P-C4' energy: -76.380 flat angles P-C4'-P energy: -55.120 tors. eta vs tors. theta energy: -92.408 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: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1056.781085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.781085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.215959 (E_RNA) where: Base-Base interactions energy: -702.433 where: short stacking energy: -298.044 Base-Backbone interact. energy: -1.645 local terms energy: -353.138218 where: bonds (distance) C4'-P energy: -68.196 bonds (distance) P-C4' energy: -61.282 flat angles C4'-P-C4' energy: -76.169 flat angles P-C4'-P energy: -55.737 tors. eta vs tors. theta energy: -91.755 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: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1082.870985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.870985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.484701 (E_RNA) where: Base-Base interactions energy: -720.320 where: short stacking energy: -325.049 Base-Backbone interact. energy: 0.548 local terms energy: -364.712718 where: bonds (distance) C4'-P energy: -64.441 bonds (distance) P-C4' energy: -72.940 flat angles C4'-P-C4' energy: -74.459 flat angles P-C4'-P energy: -51.135 tors. eta vs tors. theta energy: -101.738 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: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -980.535756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.535756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.125304 (E_RNA) where: Base-Base interactions energy: -671.774 where: short stacking energy: -295.650 Base-Backbone interact. energy: -0.260 local terms energy: -309.091089 where: bonds (distance) C4'-P energy: -55.225 bonds (distance) P-C4' energy: -62.534 flat angles C4'-P-C4' energy: -66.565 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -89.922 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: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -937.487633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.487633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.064071 (E_RNA) where: Base-Base interactions energy: -644.430 where: short stacking energy: -282.124 Base-Backbone interact. energy: -3.904 local terms energy: -289.730979 where: bonds (distance) C4'-P energy: -55.487 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -68.007 flat angles P-C4'-P energy: -44.856 tors. eta vs tors. theta energy: -73.292 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: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -870.367068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.367068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.071461 (E_RNA) where: Base-Base interactions energy: -602.555 where: short stacking energy: -253.301 Base-Backbone interact. energy: 1.469 local terms energy: -269.985132 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -58.893 flat angles C4'-P-C4' energy: -62.572 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -64.963 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: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -830.038417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.038417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.711579 (E_RNA) where: Base-Base interactions energy: -560.945 where: short stacking energy: -247.794 Base-Backbone interact. energy: -0.093 local terms energy: -273.672898 where: bonds (distance) C4'-P energy: -55.900 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -60.389 flat angles P-C4'-P energy: -37.385 tors. eta vs tors. theta energy: -68.052 Dist. restrs. and SS energy: 4.673 (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: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -777.044649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.044649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.026361 (E_RNA) where: Base-Base interactions energy: -521.550 where: short stacking energy: -225.331 Base-Backbone interact. energy: 0.573 local terms energy: -258.049736 where: bonds (distance) C4'-P energy: -56.713 bonds (distance) P-C4' energy: -56.261 flat angles C4'-P-C4' energy: -59.417 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -53.060 Dist. restrs. and SS energy: 1.982 (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: 83 Temperature: 1.300000 Total energy: -780.597668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.597668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.332269 (E_RNA) where: Base-Base interactions energy: -540.244 where: short stacking energy: -230.349 Base-Backbone interact. energy: -0.554 local terms energy: -240.534968 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -60.691 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -61.752 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: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -770.063865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.063865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.726591 (E_RNA) where: Base-Base interactions energy: -520.421 where: short stacking energy: -226.220 Base-Backbone interact. energy: -0.650 local terms energy: -252.656073 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -53.716 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -62.162 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1102.063153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.063153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.499620 (E_RNA) where: Base-Base interactions energy: -766.416 where: short stacking energy: -334.495 Base-Backbone interact. energy: -0.550 local terms energy: -335.533998 where: bonds (distance) C4'-P energy: -59.828 bonds (distance) P-C4' energy: -58.308 flat angles C4'-P-C4' energy: -75.207 flat angles P-C4'-P energy: -46.303 tors. eta vs tors. theta energy: -95.888 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: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1096.627083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.627083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.550983 (E_RNA) where: Base-Base interactions energy: -749.016 where: short stacking energy: -331.266 Base-Backbone interact. energy: 0.118 local terms energy: -348.653373 where: bonds (distance) C4'-P energy: -65.579 bonds (distance) P-C4' energy: -57.622 flat angles C4'-P-C4' energy: -74.445 flat angles P-C4'-P energy: -56.176 tors. eta vs tors. theta energy: -94.832 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: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1053.982949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.982949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.689915 (E_RNA) where: Base-Base interactions energy: -724.235 where: short stacking energy: -318.706 Base-Backbone interact. energy: -1.356 local terms energy: -329.099700 where: bonds (distance) C4'-P energy: -59.321 bonds (distance) P-C4' energy: -59.521 flat angles C4'-P-C4' energy: -68.555 flat angles P-C4'-P energy: -47.966 tors. eta vs tors. theta energy: -93.736 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: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -990.213283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.213283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.231345 (E_RNA) where: Base-Base interactions energy: -655.191 where: short stacking energy: -305.450 Base-Backbone interact. energy: -0.411 local terms energy: -335.628945 where: bonds (distance) C4'-P energy: -50.951 bonds (distance) P-C4' energy: -68.876 flat angles C4'-P-C4' energy: -69.790 flat angles P-C4'-P energy: -54.405 tors. eta vs tors. theta energy: -91.608 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: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -958.468166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.468166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.315932 (E_RNA) where: Base-Base interactions energy: -650.084 where: short stacking energy: -283.920 Base-Backbone interact. energy: -0.684 local terms energy: -308.548574 where: bonds (distance) C4'-P energy: -53.835 bonds (distance) P-C4' energy: -58.090 flat angles C4'-P-C4' energy: -71.206 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -84.638 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: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -883.424597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.424597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.269413 (E_RNA) where: Base-Base interactions energy: -592.816 where: short stacking energy: -277.684 Base-Backbone interact. energy: -1.380 local terms energy: -290.073574 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -56.716 flat angles C4'-P-C4' energy: -60.454 flat angles P-C4'-P energy: -45.860 tors. eta vs tors. theta energy: -81.560 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: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -855.637419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.637419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.451786 (E_RNA) where: Base-Base interactions energy: -582.784 where: short stacking energy: -250.320 Base-Backbone interact. energy: -0.172 local terms energy: -273.496347 where: bonds (distance) C4'-P energy: -50.956 bonds (distance) P-C4' energy: -59.543 flat angles C4'-P-C4' energy: -63.527 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -61.297 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: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -818.774454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.774454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.053148 (E_RNA) where: Base-Base interactions energy: -565.782 where: short stacking energy: -243.207 Base-Backbone interact. energy: 1.540 local terms energy: -255.810596 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -60.465 flat angles P-C4'-P energy: -47.319 tors. eta vs tors. theta energy: -67.079 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: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -790.061946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.061946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.012922 (E_RNA) where: Base-Base interactions energy: -538.012 where: short stacking energy: -222.339 Base-Backbone interact. energy: -2.228 local terms energy: -251.772000 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -56.705 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -780.519685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.519685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.198127 (E_RNA) where: Base-Base interactions energy: -534.265 where: short stacking energy: -207.152 Base-Backbone interact. energy: 1.909 local terms energy: -251.842009 where: bonds (distance) C4'-P energy: -56.036 bonds (distance) P-C4' energy: -58.681 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -58.441 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: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1093.976060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.976060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.138777 (E_RNA) where: Base-Base interactions energy: -736.518 where: short stacking energy: -301.682 Base-Backbone interact. energy: -0.659 local terms energy: -359.961422 where: bonds (distance) C4'-P energy: -68.086 bonds (distance) P-C4' energy: -68.668 flat angles C4'-P-C4' energy: -79.531 flat angles P-C4'-P energy: -46.787 tors. eta vs tors. theta energy: -96.889 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1081.133505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.133505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.674600 (E_RNA) where: Base-Base interactions energy: -741.489 where: short stacking energy: -319.567 Base-Backbone interact. energy: -1.997 local terms energy: -338.188265 where: bonds (distance) C4'-P energy: -57.627 bonds (distance) P-C4' energy: -65.243 flat angles C4'-P-C4' energy: -70.386 flat angles P-C4'-P energy: -50.929 tors. eta vs tors. theta energy: -94.004 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: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1049.136474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.136474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.761411 (E_RNA) where: Base-Base interactions energy: -732.089 where: short stacking energy: -328.445 Base-Backbone interact. energy: 0.068 local terms energy: -317.741358 where: bonds (distance) C4'-P energy: -55.959 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -68.857 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -101.985 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: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1021.362981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.362981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.041884 (E_RNA) where: Base-Base interactions energy: -683.223 where: short stacking energy: -298.327 Base-Backbone interact. energy: 4.878 local terms energy: -343.696357 where: bonds (distance) C4'-P energy: -73.615 bonds (distance) P-C4' energy: -71.202 flat angles C4'-P-C4' energy: -65.737 flat angles P-C4'-P energy: -48.510 tors. eta vs tors. theta energy: -84.632 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: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -957.008970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.008970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.251984 (E_RNA) where: Base-Base interactions energy: -649.214 where: short stacking energy: -277.883 Base-Backbone interact. energy: -1.106 local terms energy: -308.931914 where: bonds (distance) C4'-P energy: -56.118 bonds (distance) P-C4' energy: -62.772 flat angles C4'-P-C4' energy: -65.729 flat angles P-C4'-P energy: -45.193 tors. eta vs tors. theta energy: -79.119 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: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -908.913301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.913301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.728064 (E_RNA) where: Base-Base interactions energy: -612.709 where: short stacking energy: -259.077 Base-Backbone interact. energy: -0.959 local terms energy: -296.060278 where: bonds (distance) C4'-P energy: -68.923 bonds (distance) P-C4' energy: -56.291 flat angles C4'-P-C4' energy: -54.914 flat angles P-C4'-P energy: -45.670 tors. eta vs tors. theta energy: -70.261 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: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -881.157845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.157845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.515178 (E_RNA) where: Base-Base interactions energy: -603.090 where: short stacking energy: -263.891 Base-Backbone interact. energy: -0.771 local terms energy: -279.654314 where: bonds (distance) C4'-P energy: -56.467 bonds (distance) P-C4' energy: -57.156 flat angles C4'-P-C4' energy: -73.577 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -60.840 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: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -797.397452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.397452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.258288 (E_RNA) where: Base-Base interactions energy: -540.763 where: short stacking energy: -225.798 Base-Backbone interact. energy: 1.883 local terms energy: -261.378309 where: bonds (distance) C4'-P energy: -58.997 bonds (distance) P-C4' energy: -59.482 flat angles C4'-P-C4' energy: -59.339 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -51.458 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: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -800.289479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.289479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.847827 (E_RNA) where: Base-Base interactions energy: -549.074 where: short stacking energy: -234.052 Base-Backbone interact. energy: -2.169 local terms energy: -250.604895 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -55.745 flat angles C4'-P-C4' energy: -56.956 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -59.393 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: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -768.536618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.536618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.814388 (E_RNA) where: Base-Base interactions energy: -511.420 where: short stacking energy: -222.052 Base-Backbone interact. energy: 0.798 local terms energy: -260.193127 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -68.176 flat angles P-C4'-P energy: -42.679 tors. eta vs tors. theta energy: -48.373 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: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1104.546778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.546778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.614277 (E_RNA) where: Base-Base interactions energy: -772.909 where: short stacking energy: -331.822 Base-Backbone interact. energy: -1.130 local terms energy: -331.575718 where: bonds (distance) C4'-P energy: -64.418 bonds (distance) P-C4' energy: -58.994 flat angles C4'-P-C4' energy: -70.377 flat angles P-C4'-P energy: -49.375 tors. eta vs tors. theta energy: -88.412 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: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1072.118320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.118320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.499680 (E_RNA) where: Base-Base interactions energy: -735.881 where: short stacking energy: -323.299 Base-Backbone interact. energy: -0.801 local terms energy: -335.817993 where: bonds (distance) C4'-P energy: -56.319 bonds (distance) P-C4' energy: -64.100 flat angles C4'-P-C4' energy: -72.332 flat angles P-C4'-P energy: -45.224 tors. eta vs tors. theta energy: -97.844 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: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1049.699987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.699987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.515655 (E_RNA) where: Base-Base interactions energy: -706.602 where: short stacking energy: -308.845 Base-Backbone interact. energy: -2.275 local terms energy: -341.639103 where: bonds (distance) C4'-P energy: -63.438 bonds (distance) P-C4' energy: -69.799 flat angles C4'-P-C4' energy: -67.384 flat angles P-C4'-P energy: -43.390 tors. eta vs tors. theta energy: -97.627 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: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1004.657394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.657394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.652615 (E_RNA) where: Base-Base interactions energy: -697.175 where: short stacking energy: -283.888 Base-Backbone interact. energy: 1.017 local terms energy: -309.494877 where: bonds (distance) C4'-P energy: -56.986 bonds (distance) P-C4' energy: -62.606 flat angles C4'-P-C4' energy: -58.811 flat angles P-C4'-P energy: -51.352 tors. eta vs tors. theta energy: -79.741 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -952.888762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.888762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.476736 (E_RNA) where: Base-Base interactions energy: -645.751 where: short stacking energy: -279.818 Base-Backbone interact. energy: 0.237 local terms energy: -307.962752 where: bonds (distance) C4'-P energy: -50.344 bonds (distance) P-C4' energy: -62.240 flat angles C4'-P-C4' energy: -68.365 flat angles P-C4'-P energy: -43.373 tors. eta vs tors. theta energy: -83.641 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: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -912.806745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.806745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.852564 (E_RNA) where: Base-Base interactions energy: -620.562 where: short stacking energy: -272.201 Base-Backbone interact. energy: -1.889 local terms energy: -291.401390 where: bonds (distance) C4'-P energy: -54.840 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -60.493 flat angles P-C4'-P energy: -48.432 tors. eta vs tors. theta energy: -78.804 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: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -904.293238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.293238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.433574 (E_RNA) where: Base-Base interactions energy: -623.148 where: short stacking energy: -266.891 Base-Backbone interact. energy: -0.921 local terms energy: -285.364794 where: bonds (distance) C4'-P energy: -53.159 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -62.862 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -70.310 Dist. restrs. and SS energy: 5.140 (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: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -797.981830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.981830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.754818 (E_RNA) where: Base-Base interactions energy: -539.642 where: short stacking energy: -227.589 Base-Backbone interact. energy: -2.150 local terms energy: -256.962967 where: bonds (distance) C4'-P energy: -56.865 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -55.895 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: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -762.876958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.876958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.955785 (E_RNA) where: Base-Base interactions energy: -522.744 where: short stacking energy: -217.209 Base-Backbone interact. energy: -0.241 local terms energy: -240.969967 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -55.415 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -46.166 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: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -755.830040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.830040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.310679 (E_RNA) where: Base-Base interactions energy: -514.068 where: short stacking energy: -218.284 Base-Backbone interact. energy: -1.128 local terms energy: -243.114870 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -56.463 flat angles C4'-P-C4' energy: -60.799 flat angles P-C4'-P energy: -39.711 tors. eta vs tors. theta energy: -43.723 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: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1103.398865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.398865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.876317 (E_RNA) where: Base-Base interactions energy: -754.981 where: short stacking energy: -323.450 Base-Backbone interact. energy: -0.400 local terms energy: -349.495263 where: bonds (distance) C4'-P energy: -64.277 bonds (distance) P-C4' energy: -58.578 flat angles C4'-P-C4' energy: -78.271 flat angles P-C4'-P energy: -54.892 tors. eta vs tors. theta energy: -93.478 Dist. restrs. and SS energy: 1.477 (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: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1060.418104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.418104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.738410 (E_RNA) where: Base-Base interactions energy: -706.643 where: short stacking energy: -328.328 Base-Backbone interact. energy: -1.223 local terms energy: -352.872281 where: bonds (distance) C4'-P energy: -73.958 bonds (distance) P-C4' energy: -67.166 flat angles C4'-P-C4' energy: -71.884 flat angles P-C4'-P energy: -47.815 tors. eta vs tors. theta energy: -92.048 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: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1043.885963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.885963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.608247 (E_RNA) where: Base-Base interactions energy: -708.118 where: short stacking energy: -297.751 Base-Backbone interact. energy: -3.425 local terms energy: -333.065307 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -68.676 flat angles C4'-P-C4' energy: -67.376 flat angles P-C4'-P energy: -47.223 tors. eta vs tors. theta energy: -96.668 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: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1032.563532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.563532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.759124 (E_RNA) where: Base-Base interactions energy: -695.592 where: short stacking energy: -296.731 Base-Backbone interact. energy: -2.103 local terms energy: -336.063606 where: bonds (distance) C4'-P energy: -66.825 bonds (distance) P-C4' energy: -56.641 flat angles C4'-P-C4' energy: -69.453 flat angles P-C4'-P energy: -52.115 tors. eta vs tors. theta energy: -91.029 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: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -959.805728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.805728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.011896 (E_RNA) where: Base-Base interactions energy: -634.676 where: short stacking energy: -293.373 Base-Backbone interact. energy: -2.042 local terms energy: -324.293607 where: bonds (distance) C4'-P energy: -59.011 bonds (distance) P-C4' energy: -62.274 flat angles C4'-P-C4' energy: -72.169 flat angles P-C4'-P energy: -39.535 tors. eta vs tors. theta energy: -91.304 Dist. restrs. and SS energy: 1.206 (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: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -926.999826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.999826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.898436 (E_RNA) where: Base-Base interactions energy: -630.598 where: short stacking energy: -266.069 Base-Backbone interact. energy: 0.734 local terms energy: -298.034258 where: bonds (distance) C4'-P energy: -57.446 bonds (distance) P-C4' energy: -58.717 flat angles C4'-P-C4' energy: -66.825 flat angles P-C4'-P energy: -40.285 tors. eta vs tors. theta energy: -74.762 Dist. restrs. and SS energy: 0.899 (S_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: 87 Temperature: 1.200000 Total energy: -831.890631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.890631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.124485 (E_RNA) where: Base-Base interactions energy: -545.010 where: short stacking energy: -229.855 Base-Backbone interact. energy: -2.148 local terms energy: -285.967115 where: bonds (distance) C4'-P energy: -60.012 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -69.276 flat angles P-C4'-P energy: -45.089 tors. eta vs tors. theta energy: -60.216 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: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -786.698607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.698607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.193358 (E_RNA) where: Base-Base interactions energy: -552.199 where: short stacking energy: -227.115 Base-Backbone interact. energy: 1.832 local terms energy: -236.826921 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -55.098 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -50.314 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: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -785.350691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.350691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.183480 (E_RNA) where: Base-Base interactions energy: -540.371 where: short stacking energy: -234.544 Base-Backbone interact. energy: -1.121 local terms energy: -244.691939 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -57.363 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -58.296 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: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -764.013678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.013678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.670925 (E_RNA) where: Base-Base interactions energy: -520.370 where: short stacking energy: -215.669 Base-Backbone interact. energy: -0.918 local terms energy: -243.383212 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -58.842 flat angles C4'-P-C4' energy: -55.038 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -46.832 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: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1094.054127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.054127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.220608 (E_RNA) where: Base-Base interactions energy: -753.807 where: short stacking energy: -326.874 Base-Backbone interact. energy: -0.880 local terms energy: -340.533316 where: bonds (distance) C4'-P energy: -66.149 bonds (distance) P-C4' energy: -60.422 flat angles C4'-P-C4' energy: -71.619 flat angles P-C4'-P energy: -53.458 tors. eta vs tors. theta energy: -88.885 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: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1057.484149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.484149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.121651 (E_RNA) where: Base-Base interactions energy: -715.013 where: short stacking energy: -325.385 Base-Backbone interact. energy: -2.303 local terms energy: -340.805594 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -64.304 flat angles C4'-P-C4' energy: -68.973 flat angles P-C4'-P energy: -48.374 tors. eta vs tors. theta energy: -107.059 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: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1037.502828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.502828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.300774 (E_RNA) where: Base-Base interactions energy: -705.509 where: short stacking energy: -301.318 Base-Backbone interact. energy: -1.306 local terms energy: -331.485968 where: bonds (distance) C4'-P energy: -60.936 bonds (distance) P-C4' energy: -61.459 flat angles C4'-P-C4' energy: -65.434 flat angles P-C4'-P energy: -46.948 tors. eta vs tors. theta energy: -96.709 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: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1004.843911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.843911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.141622 (E_RNA) where: Base-Base interactions energy: -695.831 where: short stacking energy: -293.469 Base-Backbone interact. energy: -0.940 local terms energy: -308.371228 where: bonds (distance) C4'-P energy: -51.534 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -75.527 flat angles P-C4'-P energy: -41.756 tors. eta vs tors. theta energy: -86.001 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: 88 Temperature: 1.100000 Total energy: -973.163643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.163643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.838623 (E_RNA) where: Base-Base interactions energy: -683.133 where: short stacking energy: -301.919 Base-Backbone interact. energy: 4.263 local terms energy: -294.968330 where: bonds (distance) C4'-P energy: -51.470 bonds (distance) P-C4' energy: -55.037 flat angles C4'-P-C4' energy: -60.853 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -87.478 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: 88 Temperature: 1.150000 Total energy: -910.833398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.833398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.630893 (E_RNA) where: Base-Base interactions energy: -628.725 where: short stacking energy: -279.411 Base-Backbone interact. energy: -0.143 local terms energy: -282.762714 where: bonds (distance) C4'-P energy: -52.848 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -59.401 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -85.202 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: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -815.468834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.468834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.816056 (E_RNA) where: Base-Base interactions energy: -543.126 where: short stacking energy: -239.489 Base-Backbone interact. energy: 1.374 local terms energy: -275.064003 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -71.537 flat angles C4'-P-C4' energy: -57.248 flat angles P-C4'-P energy: -41.983 tors. eta vs tors. theta energy: -56.796 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -792.184742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.184742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.816154 (E_RNA) where: Base-Base interactions energy: -536.843 where: short stacking energy: -217.477 Base-Backbone interact. energy: -1.734 local terms energy: -254.239277 where: bonds (distance) C4'-P energy: -57.848 bonds (distance) P-C4' energy: -68.962 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -54.534 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: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -818.012972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.012972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.113537 (E_RNA) where: Base-Base interactions energy: -533.850 where: short stacking energy: -236.049 Base-Backbone interact. energy: 2.023 local terms energy: -287.287056 where: bonds (distance) C4'-P energy: -61.845 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -56.038 flat angles P-C4'-P energy: -54.463 tors. eta vs tors. theta energy: -61.915 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -766.220089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.220089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.900105 (E_RNA) where: Base-Base interactions energy: -528.728 where: short stacking energy: -220.976 Base-Backbone interact. energy: 2.250 local terms energy: -240.421968 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -46.446 tors. eta vs tors. theta energy: -57.442 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: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1106.481729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.481729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.883892 (E_RNA) where: Base-Base interactions energy: -763.501 where: short stacking energy: -324.006 Base-Backbone interact. energy: 1.997 local terms energy: -345.380337 where: bonds (distance) C4'-P energy: -70.318 bonds (distance) P-C4' energy: -63.057 flat angles C4'-P-C4' energy: -72.738 flat angles P-C4'-P energy: -54.145 tors. eta vs tors. theta energy: -85.122 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: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1076.598932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.598932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.056105 (E_RNA) where: Base-Base interactions energy: -728.976 where: short stacking energy: -327.947 Base-Backbone interact. energy: -2.307 local terms energy: -345.772323 where: bonds (distance) C4'-P energy: -58.821 bonds (distance) P-C4' energy: -67.307 flat angles C4'-P-C4' energy: -67.293 flat angles P-C4'-P energy: -51.851 tors. eta vs tors. theta energy: -100.501 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: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1016.308287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.308287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.872032 (E_RNA) where: Base-Base interactions energy: -691.360 where: short stacking energy: -319.416 Base-Backbone interact. energy: -2.265 local terms energy: -323.247338 where: bonds (distance) C4'-P energy: -60.892 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -64.135 flat angles P-C4'-P energy: -52.464 tors. eta vs tors. theta energy: -91.996 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: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1005.253262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.253262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.506458 (E_RNA) where: Base-Base interactions energy: -683.789 where: short stacking energy: -297.267 Base-Backbone interact. energy: 0.513 local terms energy: -323.231219 where: bonds (distance) C4'-P energy: -57.335 bonds (distance) P-C4' energy: -57.109 flat angles C4'-P-C4' energy: -67.251 flat angles P-C4'-P energy: -54.666 tors. eta vs tors. theta energy: -86.870 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: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -944.955786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.955786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.779713 (E_RNA) where: Base-Base interactions energy: -633.750 where: short stacking energy: -263.610 Base-Backbone interact. energy: -0.964 local terms energy: -312.065739 where: bonds (distance) C4'-P energy: -63.616 bonds (distance) P-C4' energy: -55.705 flat angles C4'-P-C4' energy: -72.104 flat angles P-C4'-P energy: -42.874 tors. eta vs tors. theta energy: -77.766 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: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -911.155232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.155232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.968088 (E_RNA) where: Base-Base interactions energy: -608.923 where: short stacking energy: -276.794 Base-Backbone interact. energy: 3.122 local terms energy: -306.166558 where: bonds (distance) C4'-P energy: -57.488 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -67.209 flat angles P-C4'-P energy: -43.920 tors. eta vs tors. theta energy: -85.535 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: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -835.909672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.909672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.711381 (E_RNA) where: Base-Base interactions energy: -566.690 where: short stacking energy: -248.667 Base-Backbone interact. energy: -0.057 local terms energy: -269.964492 where: bonds (distance) C4'-P energy: -56.206 bonds (distance) P-C4' energy: -64.327 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -59.235 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: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -817.779573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.779573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.049553 (E_RNA) where: Base-Base interactions energy: -571.068 where: short stacking energy: -248.247 Base-Backbone interact. energy: -1.551 local terms energy: -246.430595 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -63.304 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -66.545 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: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -783.333673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.333673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.951767 (E_RNA) where: Base-Base interactions energy: -535.910 where: short stacking energy: -212.717 Base-Backbone interact. energy: -0.177 local terms energy: -247.865385 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -53.738 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -55.185 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: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -779.506326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.506326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.067133 (E_RNA) where: Base-Base interactions energy: -522.879 where: short stacking energy: -220.144 Base-Backbone interact. energy: 2.388 local terms energy: -260.575953 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -60.942 flat angles C4'-P-C4' energy: -57.642 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -57.971 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: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1120.784181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.784181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.411704 (E_RNA) where: Base-Base interactions energy: -766.894 where: short stacking energy: -334.941 Base-Backbone interact. energy: -2.378 local terms energy: -352.139137 where: bonds (distance) C4'-P energy: -62.194 bonds (distance) P-C4' energy: -66.050 flat angles C4'-P-C4' energy: -75.212 flat angles P-C4'-P energy: -47.489 tors. eta vs tors. theta energy: -101.194 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1080.868055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.868055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.314333 (E_RNA) where: Base-Base interactions energy: -758.591 where: short stacking energy: -308.405 Base-Backbone interact. energy: -0.119 local terms energy: -323.605056 where: bonds (distance) C4'-P energy: -60.674 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -75.084 flat angles P-C4'-P energy: -46.652 tors. eta vs tors. theta energy: -82.861 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: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1050.099733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.099733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.409390 (E_RNA) where: Base-Base interactions energy: -714.354 where: short stacking energy: -305.330 Base-Backbone interact. energy: -0.573 local terms energy: -335.481650 where: bonds (distance) C4'-P energy: -56.588 bonds (distance) P-C4' energy: -60.837 flat angles C4'-P-C4' energy: -77.401 flat angles P-C4'-P energy: -50.822 tors. eta vs tors. theta energy: -89.834 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: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -988.966449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.966449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.931581 (E_RNA) where: Base-Base interactions energy: -682.464 where: short stacking energy: -295.738 Base-Backbone interact. energy: 3.019 local terms energy: -311.485617 where: bonds (distance) C4'-P energy: -60.488 bonds (distance) P-C4' energy: -65.306 flat angles C4'-P-C4' energy: -57.828 flat angles P-C4'-P energy: -42.006 tors. eta vs tors. theta energy: -85.858 Dist. restrs. and SS energy: 1.965 (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: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -963.529406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.529406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.332604 (E_RNA) where: Base-Base interactions energy: -663.710 where: short stacking energy: -294.821 Base-Backbone interact. energy: -0.005 local terms energy: -301.617555 where: bonds (distance) C4'-P energy: -55.009 bonds (distance) P-C4' energy: -56.689 flat angles C4'-P-C4' energy: -70.948 flat angles P-C4'-P energy: -42.138 tors. eta vs tors. theta energy: -76.834 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: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -898.232204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.232204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.471679 (E_RNA) where: Base-Base interactions energy: -615.354 where: short stacking energy: -269.751 Base-Backbone interact. energy: -1.436 local terms energy: -282.682220 where: bonds (distance) C4'-P energy: -61.299 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -74.000 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: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -839.442893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.442893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.088592 (E_RNA) where: Base-Base interactions energy: -563.081 where: short stacking energy: -230.370 Base-Backbone interact. energy: -1.455 local terms energy: -277.553030 where: bonds (distance) C4'-P energy: -61.786 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -61.145 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -57.241 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: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -846.390671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.390671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.437969 (E_RNA) where: Base-Base interactions energy: -568.687 where: short stacking energy: -237.681 Base-Backbone interact. energy: -1.007 local terms energy: -277.743907 where: bonds (distance) C4'-P energy: -60.538 bonds (distance) P-C4' energy: -57.321 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -76.345 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: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -778.772873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.772873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.502212 (E_RNA) where: Base-Base interactions energy: -521.049 where: short stacking energy: -229.577 Base-Backbone interact. energy: -0.304 local terms energy: -258.149184 where: bonds (distance) C4'-P energy: -51.062 bonds (distance) P-C4' energy: -57.947 flat angles C4'-P-C4' energy: -59.574 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -51.351 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: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -737.639183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.639183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.066210 (E_RNA) where: Base-Base interactions energy: -491.046 where: short stacking energy: -215.407 Base-Backbone interact. energy: -1.031 local terms energy: -247.988435 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -56.884 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -54.373 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1099.318865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.318865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.151691 (E_RNA) where: Base-Base interactions energy: -748.957 where: short stacking energy: -325.765 Base-Backbone interact. energy: -1.666 local terms energy: -349.528660 where: bonds (distance) C4'-P energy: -53.590 bonds (distance) P-C4' energy: -61.679 flat angles C4'-P-C4' energy: -75.732 flat angles P-C4'-P energy: -55.117 tors. eta vs tors. theta energy: -103.410 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: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1067.770778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.770778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.078698 (E_RNA) where: Base-Base interactions energy: -743.030 where: short stacking energy: -303.796 Base-Backbone interact. energy: -0.505 local terms energy: -325.543959 where: bonds (distance) C4'-P energy: -54.841 bonds (distance) P-C4' energy: -65.619 flat angles C4'-P-C4' energy: -78.383 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -85.349 Dist. restrs. and SS energy: 1.308 (S_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: 91 Temperature: 1.000000 Total energy: -1073.651751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.651751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.901559 (E_RNA) where: Base-Base interactions energy: -743.628 where: short stacking energy: -335.055 Base-Backbone interact. energy: 1.514 local terms energy: -331.786717 where: bonds (distance) C4'-P energy: -58.604 bonds (distance) P-C4' energy: -66.225 flat angles C4'-P-C4' energy: -71.635 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -95.949 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: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -987.131143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.131143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.767802 (E_RNA) where: Base-Base interactions energy: -680.224 where: short stacking energy: -257.877 Base-Backbone interact. energy: 0.000 local terms energy: -311.543977 where: bonds (distance) C4'-P energy: -52.528 bonds (distance) P-C4' energy: -60.538 flat angles C4'-P-C4' energy: -70.490 flat angles P-C4'-P energy: -49.301 tors. eta vs tors. theta energy: -78.687 Dist. restrs. and SS energy: 4.637 (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: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -960.185222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.185222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.721583 (E_RNA) where: Base-Base interactions energy: -664.186 where: short stacking energy: -290.850 Base-Backbone interact. energy: -1.341 local terms energy: -295.194985 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -61.690 flat angles C4'-P-C4' energy: -62.088 flat angles P-C4'-P energy: -41.497 tors. eta vs tors. theta energy: -77.786 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: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -859.881928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.881928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.377361 (E_RNA) where: Base-Base interactions energy: -595.363 where: short stacking energy: -259.536 Base-Backbone interact. energy: 0.869 local terms energy: -265.882681 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -64.267 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: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -863.750999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.750999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.879518 (E_RNA) where: Base-Base interactions energy: -586.534 where: short stacking energy: -233.922 Base-Backbone interact. energy: -2.135 local terms energy: -277.210549 where: bonds (distance) C4'-P energy: -61.311 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -65.994 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -61.541 Dist. restrs. and SS energy: 2.129 (S_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: 91 Temperature: 1.250000 Total energy: -822.023768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.023768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.360127 (E_RNA) where: Base-Base interactions energy: -573.201 where: short stacking energy: -237.709 Base-Backbone interact. energy: 0.273 local terms energy: -250.432581 where: bonds (distance) C4'-P energy: -51.828 bonds (distance) P-C4' energy: -55.045 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -58.261 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: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -811.035738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.035738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.799083 (E_RNA) where: Base-Base interactions energy: -537.952 where: short stacking energy: -220.832 Base-Backbone interact. energy: -1.201 local terms energy: -273.646589 where: bonds (distance) C4'-P energy: -61.672 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -66.468 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -62.801 Dist. restrs. and SS energy: 1.763 (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: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -770.176788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.176788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.609780 (E_RNA) where: Base-Base interactions energy: -517.808 where: short stacking energy: -220.590 Base-Backbone interact. energy: -0.680 local terms energy: -252.121307 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -58.130 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -51.345 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: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1103.288173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.288173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.537113 (E_RNA) where: Base-Base interactions energy: -750.842 where: short stacking energy: -311.059 Base-Backbone interact. energy: 0.192 local terms energy: -352.887112 where: bonds (distance) C4'-P energy: -58.542 bonds (distance) P-C4' energy: -69.972 flat angles C4'-P-C4' energy: -75.869 flat angles P-C4'-P energy: -53.419 tors. eta vs tors. theta energy: -95.085 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1064.560333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.560333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.736783 (E_RNA) where: Base-Base interactions energy: -737.794 where: short stacking energy: -330.863 Base-Backbone interact. energy: -0.530 local terms energy: -327.412767 where: bonds (distance) C4'-P energy: -61.022 bonds (distance) P-C4' energy: -64.121 flat angles C4'-P-C4' energy: -67.373 flat angles P-C4'-P energy: -46.604 tors. eta vs tors. theta energy: -88.292 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: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1074.467249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.467249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.661458 (E_RNA) where: Base-Base interactions energy: -732.822 where: short stacking energy: -319.580 Base-Backbone interact. energy: -0.408 local terms energy: -341.432038 where: bonds (distance) C4'-P energy: -62.819 bonds (distance) P-C4' energy: -65.283 flat angles C4'-P-C4' energy: -70.448 flat angles P-C4'-P energy: -50.469 tors. eta vs tors. theta energy: -92.412 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: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -958.668738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.668738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.475228 (E_RNA) where: Base-Base interactions energy: -648.730 where: short stacking energy: -265.740 Base-Backbone interact. energy: -1.688 local terms energy: -312.057169 where: bonds (distance) C4'-P energy: -54.537 bonds (distance) P-C4' energy: -68.167 flat angles C4'-P-C4' energy: -64.396 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -81.429 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: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -939.726394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.726394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.588397 (E_RNA) where: Base-Base interactions energy: -622.169 where: short stacking energy: -279.625 Base-Backbone interact. energy: -1.176 local terms energy: -317.242962 where: bonds (distance) C4'-P energy: -61.008 bonds (distance) P-C4' energy: -60.442 flat angles C4'-P-C4' energy: -70.969 flat angles P-C4'-P energy: -47.214 tors. eta vs tors. theta energy: -77.610 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: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -909.933699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.933699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.394175 (E_RNA) where: Base-Base interactions energy: -624.442 where: short stacking energy: -267.218 Base-Backbone interact. energy: 0.651 local terms energy: -287.603885 where: bonds (distance) C4'-P energy: -56.563 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -63.457 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -68.244 Dist. restrs. and SS energy: 1.460 (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: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -815.075617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.075617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.627677 (E_RNA) where: Base-Base interactions energy: -545.264 where: short stacking energy: -225.038 Base-Backbone interact. energy: -0.336 local terms energy: -272.027856 where: bonds (distance) C4'-P energy: -59.754 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -65.934 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -57.789 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: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -841.155360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.155360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.038353 (E_RNA) where: Base-Base interactions energy: -574.773 where: short stacking energy: -255.585 Base-Backbone interact. energy: -0.222 local terms energy: -267.043441 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -61.457 flat angles C4'-P-C4' energy: -62.071 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -60.984 Dist. restrs. and SS energy: 0.883 (S_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: 92 Temperature: 1.300000 Total energy: -789.651704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.651704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.107441 (E_RNA) where: Base-Base interactions energy: -533.106 where: short stacking energy: -222.492 Base-Backbone interact. energy: -0.927 local terms energy: -257.075162 where: bonds (distance) C4'-P energy: -55.271 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -60.562 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -55.113 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: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -736.916904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.916904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.594324 (E_RNA) where: Base-Base interactions energy: -538.041 where: short stacking energy: -215.636 Base-Backbone interact. energy: -1.009 local terms energy: -198.544254 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -48.655 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -53.063 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: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1112.258194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.258194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.050839 (E_RNA) where: Base-Base interactions energy: -778.146 where: short stacking energy: -339.817 Base-Backbone interact. energy: -1.265 local terms energy: -333.640055 where: bonds (distance) C4'-P energy: -59.513 bonds (distance) P-C4' energy: -65.172 flat angles C4'-P-C4' energy: -70.304 flat angles P-C4'-P energy: -45.427 tors. eta vs tors. theta energy: -93.223 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: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1086.917602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.917602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.781054 (E_RNA) where: Base-Base interactions energy: -729.966 where: short stacking energy: -316.383 Base-Backbone interact. energy: -1.429 local terms energy: -356.386220 where: bonds (distance) C4'-P energy: -65.864 bonds (distance) P-C4' energy: -67.668 flat angles C4'-P-C4' energy: -74.286 flat angles P-C4'-P energy: -52.837 tors. eta vs tors. theta energy: -95.731 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1061.485386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.485386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.446677 (E_RNA) where: Base-Base interactions energy: -726.452 where: short stacking energy: -324.503 Base-Backbone interact. energy: 1.163 local terms energy: -337.157833 where: bonds (distance) C4'-P energy: -61.942 bonds (distance) P-C4' energy: -68.330 flat angles C4'-P-C4' energy: -70.368 flat angles P-C4'-P energy: -42.743 tors. eta vs tors. theta energy: -93.775 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: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -961.813916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.813916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.601608 (E_RNA) where: Base-Base interactions energy: -650.475 where: short stacking energy: -278.235 Base-Backbone interact. energy: -0.508 local terms energy: -313.619051 where: bonds (distance) C4'-P energy: -61.255 bonds (distance) P-C4' energy: -60.982 flat angles C4'-P-C4' energy: -65.045 flat angles P-C4'-P energy: -51.165 tors. eta vs tors. theta energy: -75.171 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: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -948.784550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.784550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.335859 (E_RNA) where: Base-Base interactions energy: -638.534 where: short stacking energy: -281.204 Base-Backbone interact. energy: -2.330 local terms energy: -308.471968 where: bonds (distance) C4'-P energy: -62.627 bonds (distance) P-C4' energy: -62.153 flat angles C4'-P-C4' energy: -63.414 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -80.172 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: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -886.358860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.358860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.809281 (E_RNA) where: Base-Base interactions energy: -616.199 where: short stacking energy: -267.684 Base-Backbone interact. energy: -0.521 local terms energy: -270.089614 where: bonds (distance) C4'-P energy: -55.408 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -61.416 flat angles P-C4'-P energy: -41.546 tors. eta vs tors. theta energy: -65.014 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: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -827.578549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.578549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.992026 (E_RNA) where: Base-Base interactions energy: -577.291 where: short stacking energy: -243.912 Base-Backbone interact. energy: 0.925 local terms energy: -252.625522 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -57.199 Dist. restrs. and SS energy: 1.413 (S_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: 93 Temperature: 1.250000 Total energy: -819.834335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.834335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.834012 (E_RNA) where: Base-Base interactions energy: -545.363 where: short stacking energy: -228.975 Base-Backbone interact. energy: -0.016 local terms energy: -275.455045 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -61.681 flat angles C4'-P-C4' energy: -67.710 flat angles P-C4'-P energy: -44.467 tors. eta vs tors. theta energy: -60.826 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: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -784.294965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.294965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.847340 (E_RNA) where: Base-Base interactions energy: -528.340 where: short stacking energy: -210.133 Base-Backbone interact. energy: -1.759 local terms energy: -254.748226 where: bonds (distance) C4'-P energy: -52.408 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -43.734 tors. eta vs tors. theta energy: -52.217 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: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -746.799760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.799760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.894858 (E_RNA) where: Base-Base interactions energy: -497.217 where: short stacking energy: -198.998 Base-Backbone interact. energy: -0.288 local terms energy: -250.389450 where: bonds (distance) C4'-P energy: -56.072 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 1.095 (S_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: 94 Temperature: 0.900000 Total energy: -1121.920351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.920351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.878124 (E_RNA) where: Base-Base interactions energy: -761.225 where: short stacking energy: -325.114 Base-Backbone interact. energy: -0.870 local terms energy: -360.783592 where: bonds (distance) C4'-P energy: -61.948 bonds (distance) P-C4' energy: -75.872 flat angles C4'-P-C4' energy: -69.949 flat angles P-C4'-P energy: -56.925 tors. eta vs tors. theta energy: -96.090 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: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1090.309309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.309309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.976227 (E_RNA) where: Base-Base interactions energy: -737.919 where: short stacking energy: -307.136 Base-Backbone interact. energy: -3.015 local terms energy: -350.041475 where: bonds (distance) C4'-P energy: -60.999 bonds (distance) P-C4' energy: -74.845 flat angles C4'-P-C4' energy: -71.816 flat angles P-C4'-P energy: -48.666 tors. eta vs tors. theta energy: -93.716 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: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1055.046256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.046256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.832773 (E_RNA) where: Base-Base interactions energy: -724.327 where: short stacking energy: -330.346 Base-Backbone interact. energy: -0.279 local terms energy: -331.226311 where: bonds (distance) C4'-P energy: -60.409 bonds (distance) P-C4' energy: -61.757 flat angles C4'-P-C4' energy: -72.677 flat angles P-C4'-P energy: -52.198 tors. eta vs tors. theta energy: -84.186 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: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -981.899775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.899775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.299197 (E_RNA) where: Base-Base interactions energy: -666.910 where: short stacking energy: -300.170 Base-Backbone interact. energy: -1.751 local terms energy: -317.638549 where: bonds (distance) C4'-P energy: -59.053 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -80.764 flat angles P-C4'-P energy: -41.236 tors. eta vs tors. theta energy: -83.661 Dist. restrs. and SS energy: 4.399 (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: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -922.893701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.893701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.918452 (E_RNA) where: Base-Base interactions energy: -615.409 where: short stacking energy: -266.677 Base-Backbone interact. energy: 2.596 local terms energy: -311.105620 where: bonds (distance) C4'-P energy: -66.324 bonds (distance) P-C4' energy: -67.206 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -47.027 tors. eta vs tors. theta energy: -70.906 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: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -888.220544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.220544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.143138 (E_RNA) where: Base-Base interactions energy: -591.444 where: short stacking energy: -235.046 Base-Backbone interact. energy: -1.948 local terms energy: -295.751113 where: bonds (distance) C4'-P energy: -65.475 bonds (distance) P-C4' energy: -63.005 flat angles C4'-P-C4' energy: -58.048 flat angles P-C4'-P energy: -44.520 tors. eta vs tors. theta energy: -64.704 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: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -852.475406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.475406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.168515 (E_RNA) where: Base-Base interactions energy: -575.856 where: short stacking energy: -253.899 Base-Backbone interact. energy: -1.306 local terms energy: -278.006709 where: bonds (distance) C4'-P energy: -54.387 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -62.778 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -76.528 Dist. restrs. and SS energy: 2.693 (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: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -834.555980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.555980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.004628 (E_RNA) where: Base-Base interactions energy: -595.704 where: short stacking energy: -239.493 Base-Backbone interact. energy: -1.298 local terms energy: -239.002835 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -54.867 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -63.261 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: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -780.629513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.629513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.308638 (E_RNA) where: Base-Base interactions energy: -535.945 where: short stacking energy: -226.391 Base-Backbone interact. energy: -1.540 local terms energy: -243.822874 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -57.601 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -50.255 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: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -764.393818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.393818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.044274 (E_RNA) where: Base-Base interactions energy: -551.770 where: short stacking energy: -221.992 Base-Backbone interact. energy: 2.926 local terms energy: -216.200214 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -39.923 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: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1118.650546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.650546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.272987 (E_RNA) where: Base-Base interactions energy: -772.224 where: short stacking energy: -334.842 Base-Backbone interact. energy: -1.666 local terms energy: -345.382739 where: bonds (distance) C4'-P energy: -63.959 bonds (distance) P-C4' energy: -61.602 flat angles C4'-P-C4' energy: -75.926 flat angles P-C4'-P energy: -47.649 tors. eta vs tors. theta energy: -96.248 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: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1096.395148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.395148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.121973 (E_RNA) where: Base-Base interactions energy: -748.337 where: short stacking energy: -319.814 Base-Backbone interact. energy: -0.650 local terms energy: -348.134367 where: bonds (distance) C4'-P energy: -66.540 bonds (distance) P-C4' energy: -72.716 flat angles C4'-P-C4' energy: -67.064 flat angles P-C4'-P energy: -50.047 tors. eta vs tors. theta energy: -91.768 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: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1045.867593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.867593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.357031 (E_RNA) where: Base-Base interactions energy: -707.231 where: short stacking energy: -306.447 Base-Backbone interact. energy: -0.200 local terms energy: -338.925590 where: bonds (distance) C4'-P energy: -64.224 bonds (distance) P-C4' energy: -62.517 flat angles C4'-P-C4' energy: -73.579 flat angles P-C4'-P energy: -48.189 tors. eta vs tors. theta energy: -90.415 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: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -993.379686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.379686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.748309 (E_RNA) where: Base-Base interactions energy: -689.714 where: short stacking energy: -297.902 Base-Backbone interact. energy: -1.512 local terms energy: -307.522408 where: bonds (distance) C4'-P energy: -56.201 bonds (distance) P-C4' energy: -60.026 flat angles C4'-P-C4' energy: -66.236 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -83.877 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: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -948.815279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.815279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.571993 (E_RNA) where: Base-Base interactions energy: -620.063 where: short stacking energy: -286.952 Base-Backbone interact. energy: -1.856 local terms energy: -327.653406 where: bonds (distance) C4'-P energy: -59.956 bonds (distance) P-C4' energy: -59.126 flat angles C4'-P-C4' energy: -72.682 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -91.806 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: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -874.791519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.791519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.701576 (E_RNA) where: Base-Base interactions energy: -597.542 where: short stacking energy: -260.109 Base-Backbone interact. energy: -1.631 local terms energy: -276.527714 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -54.974 flat angles C4'-P-C4' energy: -59.634 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -73.524 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: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -835.783017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.783017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.604508 (E_RNA) where: Base-Base interactions energy: -589.243 where: short stacking energy: -237.786 Base-Backbone interact. energy: -0.562 local terms energy: -246.798630 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -65.780 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.821 (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: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -814.996023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.996023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.167531 (E_RNA) where: Base-Base interactions energy: -545.393 where: short stacking energy: -232.718 Base-Backbone interact. energy: -0.082 local terms energy: -272.692777 where: bonds (distance) C4'-P energy: -50.835 bonds (distance) P-C4' energy: -61.540 flat angles C4'-P-C4' energy: -57.315 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -66.461 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: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -826.732330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.732330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.012800 (E_RNA) where: Base-Base interactions energy: -568.448 where: short stacking energy: -246.299 Base-Backbone interact. energy: 0.707 local terms energy: -259.271550 where: bonds (distance) C4'-P energy: -53.830 bonds (distance) P-C4' energy: -58.248 flat angles C4'-P-C4' energy: -62.431 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -57.714 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: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -783.847508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.847508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.053305 (E_RNA) where: Base-Base interactions energy: -535.695 where: short stacking energy: -214.798 Base-Backbone interact. energy: -2.276 local terms energy: -247.082876 where: bonds (distance) C4'-P energy: -55.942 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -59.624 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 1.206 (S_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: 96 Temperature: 0.900000 Total energy: -1111.985204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.985204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.419548 (E_RNA) where: Base-Base interactions energy: -765.424 where: short stacking energy: -320.866 Base-Backbone interact. energy: -1.113 local terms energy: -346.882872 where: bonds (distance) C4'-P energy: -69.998 bonds (distance) P-C4' energy: -55.045 flat angles C4'-P-C4' energy: -77.035 flat angles P-C4'-P energy: -47.349 tors. eta vs tors. theta energy: -97.456 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: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1037.457201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.457201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.917761 (E_RNA) where: Base-Base interactions energy: -715.848 where: short stacking energy: -299.943 Base-Backbone interact. energy: -1.263 local terms energy: -320.805868 where: bonds (distance) C4'-P energy: -64.604 bonds (distance) P-C4' energy: -69.321 flat angles C4'-P-C4' energy: -60.531 flat angles P-C4'-P energy: -41.605 tors. eta vs tors. theta energy: -84.744 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1033.247008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.247008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.218634 (E_RNA) where: Base-Base interactions energy: -704.228 where: short stacking energy: -321.714 Base-Backbone interact. energy: -0.555 local terms energy: -332.435540 where: bonds (distance) C4'-P energy: -56.973 bonds (distance) P-C4' energy: -59.897 flat angles C4'-P-C4' energy: -80.766 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -92.133 Dist. restrs. and SS energy: 3.972 (S_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: 96 Temperature: 1.050000 Total energy: -1011.037958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.037958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.563335 (E_RNA) where: Base-Base interactions energy: -690.276 where: short stacking energy: -314.789 Base-Backbone interact. energy: 1.001 local terms energy: -323.288558 where: bonds (distance) C4'-P energy: -66.197 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -67.947 flat angles P-C4'-P energy: -52.650 tors. eta vs tors. theta energy: -91.826 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: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -926.305042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.305042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.888659 (E_RNA) where: Base-Base interactions energy: -624.921 where: short stacking energy: -269.953 Base-Backbone interact. energy: -0.516 local terms energy: -301.451025 where: bonds (distance) C4'-P energy: -60.579 bonds (distance) P-C4' energy: -56.338 flat angles C4'-P-C4' energy: -64.883 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -82.314 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: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -842.191320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.191320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.092744 (E_RNA) where: Base-Base interactions energy: -566.709 where: short stacking energy: -246.293 Base-Backbone interact. energy: -0.260 local terms energy: -276.123148 where: bonds (distance) C4'-P energy: -56.193 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -59.988 flat angles P-C4'-P energy: -42.572 tors. eta vs tors. theta energy: -66.269 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: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -855.766722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.766722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.756629 (E_RNA) where: Base-Base interactions energy: -588.134 where: short stacking energy: -250.511 Base-Backbone interact. energy: -0.669 local terms energy: -269.953599 where: bonds (distance) C4'-P energy: -55.622 bonds (distance) P-C4' energy: -51.716 flat angles C4'-P-C4' energy: -58.428 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -65.289 Dist. restrs. and SS energy: 2.990 (S_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: 96 Temperature: 1.250000 Total energy: -832.792406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.792406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.990737 (E_RNA) where: Base-Base interactions energy: -574.966 where: short stacking energy: -230.098 Base-Backbone interact. energy: -0.742 local terms energy: -258.282538 where: bonds (distance) C4'-P energy: -54.625 bonds (distance) P-C4' energy: -59.797 flat angles C4'-P-C4' energy: -55.695 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -53.466 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: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -794.901454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.901454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.135298 (E_RNA) where: Base-Base interactions energy: -560.268 where: short stacking energy: -223.248 Base-Backbone interact. energy: 4.348 local terms energy: -244.214563 where: bonds (distance) C4'-P energy: -62.938 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -54.595 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -60.034 Dist. restrs. and SS energy: 5.234 (S_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: -779.891279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.891279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.076213 (E_RNA) where: Base-Base interactions energy: -540.784 where: short stacking energy: -215.533 Base-Backbone interact. energy: 0.097 local terms energy: -240.388920 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 1.185 (S_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: 97 Temperature: 0.900000 Total energy: -1110.823204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.823204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.646341 (E_RNA) where: Base-Base interactions energy: -759.514 where: short stacking energy: -332.908 Base-Backbone interact. energy: -1.214 local terms energy: -350.918717 where: bonds (distance) C4'-P energy: -55.063 bonds (distance) P-C4' energy: -63.965 flat angles C4'-P-C4' energy: -80.895 flat angles P-C4'-P energy: -54.080 tors. eta vs tors. theta energy: -96.916 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1053.791842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.791842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.999378 (E_RNA) where: Base-Base interactions energy: -719.842 where: short stacking energy: -309.977 Base-Backbone interact. energy: -0.906 local terms energy: -336.251491 where: bonds (distance) C4'-P energy: -62.096 bonds (distance) P-C4' energy: -57.925 flat angles C4'-P-C4' energy: -74.776 flat angles P-C4'-P energy: -51.885 tors. eta vs tors. theta energy: -89.570 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1037.370665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.370665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.890815 (E_RNA) where: Base-Base interactions energy: -716.049 where: short stacking energy: -308.553 Base-Backbone interact. energy: 0.370 local terms energy: -322.211633 where: bonds (distance) C4'-P energy: -63.292 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -72.907 flat angles P-C4'-P energy: -40.717 tors. eta vs tors. theta energy: -89.851 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: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1025.062448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.062448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.892215 (E_RNA) where: Base-Base interactions energy: -718.628 where: short stacking energy: -301.772 Base-Backbone interact. energy: -0.564 local terms energy: -306.699777 where: bonds (distance) C4'-P energy: -58.122 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -70.671 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -87.628 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: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -936.011823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.011823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.583402 (E_RNA) where: Base-Base interactions energy: -635.260 where: short stacking energy: -298.796 Base-Backbone interact. energy: -0.363 local terms energy: -302.960156 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -62.452 flat angles C4'-P-C4' energy: -63.901 flat angles P-C4'-P energy: -47.424 tors. eta vs tors. theta energy: -77.030 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: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -868.767723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.767723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.797975 (E_RNA) where: Base-Base interactions energy: -608.298 where: short stacking energy: -262.603 Base-Backbone interact. energy: 0.777 local terms energy: -263.276502 where: bonds (distance) C4'-P energy: -49.048 bonds (distance) P-C4' energy: -63.263 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -77.709 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: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -884.212329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.212329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.682308 (E_RNA) where: Base-Base interactions energy: -589.655 where: short stacking energy: -266.101 Base-Backbone interact. energy: -1.677 local terms energy: -297.350296 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -54.123 flat angles C4'-P-C4' energy: -65.556 flat angles P-C4'-P energy: -51.551 tors. eta vs tors. theta energy: -72.349 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: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -820.868624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.868624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.766867 (E_RNA) where: Base-Base interactions energy: -550.771 where: short stacking energy: -246.224 Base-Backbone interact. energy: -0.375 local terms energy: -272.620862 where: bonds (distance) C4'-P energy: -55.940 bonds (distance) P-C4' energy: -56.506 flat angles C4'-P-C4' energy: -60.166 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -62.350 Dist. restrs. and SS energy: 2.898 (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: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -818.690461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.690461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.406426 (E_RNA) where: Base-Base interactions energy: -571.131 where: short stacking energy: -243.437 Base-Backbone interact. energy: -0.581 local terms energy: -247.694566 where: bonds (distance) C4'-P energy: -56.953 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -57.546 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -60.213 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: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -781.031398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.031398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.118784 (E_RNA) where: Base-Base interactions energy: -531.109 where: short stacking energy: -232.020 Base-Backbone interact. energy: -0.538 local terms energy: -250.471677 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -63.820 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: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1135.225813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.225813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.726492 (E_RNA) where: Base-Base interactions energy: -772.689 where: short stacking energy: -347.220 Base-Backbone interact. energy: -1.138 local terms energy: -361.899220 where: bonds (distance) C4'-P energy: -70.248 bonds (distance) P-C4' energy: -59.226 flat angles C4'-P-C4' energy: -77.936 flat angles P-C4'-P energy: -48.430 tors. eta vs tors. theta energy: -106.059 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: 98 Temperature: 0.950000 Total energy: -1061.099208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.099208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.441159 (E_RNA) where: Base-Base interactions energy: -722.937 where: short stacking energy: -319.289 Base-Backbone interact. energy: 0.555 local terms energy: -343.058787 where: bonds (distance) C4'-P energy: -61.396 bonds (distance) P-C4' energy: -71.233 flat angles C4'-P-C4' energy: -71.196 flat angles P-C4'-P energy: -45.742 tors. eta vs tors. theta energy: -93.491 Dist. restrs. and SS energy: 4.342 (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: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1031.465360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.465360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.302688 (E_RNA) where: Base-Base interactions energy: -708.152 where: short stacking energy: -310.267 Base-Backbone interact. energy: -1.691 local terms energy: -322.460509 where: bonds (distance) C4'-P energy: -58.037 bonds (distance) P-C4' energy: -60.395 flat angles C4'-P-C4' energy: -72.868 flat angles P-C4'-P energy: -47.413 tors. eta vs tors. theta energy: -83.747 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: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1001.065057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.065057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.540904 (E_RNA) where: Base-Base interactions energy: -698.947 where: short stacking energy: -298.355 Base-Backbone interact. energy: -1.891 local terms energy: -300.703200 where: bonds (distance) C4'-P energy: -58.198 bonds (distance) P-C4' energy: -64.749 flat angles C4'-P-C4' energy: -63.872 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -84.049 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: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -922.057662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.057662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.068404 (E_RNA) where: Base-Base interactions energy: -633.712 where: short stacking energy: -276.367 Base-Backbone interact. energy: -0.242 local terms energy: -290.114387 where: bonds (distance) C4'-P energy: -60.549 bonds (distance) P-C4' energy: -62.205 flat angles C4'-P-C4' energy: -60.190 flat angles P-C4'-P energy: -41.996 tors. eta vs tors. theta energy: -65.176 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: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -880.776760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.776760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.671893 (E_RNA) where: Base-Base interactions energy: -603.767 where: short stacking energy: -271.721 Base-Backbone interact. energy: -1.141 local terms energy: -277.763378 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -52.946 flat angles C4'-P-C4' energy: -65.297 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -79.542 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: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -820.524732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.524732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.613705 (E_RNA) where: Base-Base interactions energy: -544.897 where: short stacking energy: -240.774 Base-Backbone interact. energy: -2.882 local terms energy: -273.834586 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -63.586 flat angles C4'-P-C4' energy: -58.068 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -59.947 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: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -827.313232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.313232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.556262 (E_RNA) where: Base-Base interactions energy: -562.379 where: short stacking energy: -236.437 Base-Backbone interact. energy: 4.169 local terms energy: -272.346234 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -53.329 flat angles P-C4'-P energy: -44.577 tors. eta vs tors. theta energy: -75.784 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -785.088421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.088421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.791172 (E_RNA) where: Base-Base interactions energy: -532.072 where: short stacking energy: -213.874 Base-Backbone interact. energy: -0.508 local terms energy: -253.211528 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -60.631 flat angles P-C4'-P energy: -45.179 tors. eta vs tors. theta energy: -49.792 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: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -785.598575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.598575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.725105 (E_RNA) where: Base-Base interactions energy: -534.593 where: short stacking energy: -226.218 Base-Backbone interact. energy: 0.355 local terms energy: -252.487256 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -65.318 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -66.277 Dist. restrs. and SS energy: 1.127 (S_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: 99 Temperature: 0.900000 Total energy: -1123.449584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.449584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.881287 (E_RNA) where: Base-Base interactions energy: -773.192 where: short stacking energy: -339.695 Base-Backbone interact. energy: -1.000 local terms energy: -349.689377 where: bonds (distance) C4'-P energy: -59.775 bonds (distance) P-C4' energy: -65.809 flat angles C4'-P-C4' energy: -70.675 flat angles P-C4'-P energy: -51.423 tors. eta vs tors. theta energy: -102.007 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: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1092.782145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.782145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.794808 (E_RNA) where: Base-Base interactions energy: -733.093 where: short stacking energy: -322.533 Base-Backbone interact. energy: 0.462 local terms energy: -361.163434 where: bonds (distance) C4'-P energy: -62.628 bonds (distance) P-C4' energy: -71.315 flat angles C4'-P-C4' energy: -74.899 flat angles P-C4'-P energy: -56.561 tors. eta vs tors. theta energy: -95.760 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: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1038.393102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.393102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.891221 (E_RNA) where: Base-Base interactions energy: -717.956 where: short stacking energy: -292.099 Base-Backbone interact. energy: -1.538 local terms energy: -319.396619 where: bonds (distance) C4'-P energy: -62.046 bonds (distance) P-C4' energy: -64.838 flat angles C4'-P-C4' energy: -67.340 flat angles P-C4'-P energy: -43.153 tors. eta vs tors. theta energy: -82.020 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: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1024.764214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.764214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.256887 (E_RNA) where: Base-Base interactions energy: -691.488 where: short stacking energy: -298.984 Base-Backbone interact. energy: 2.432 local terms energy: -336.200177 where: bonds (distance) C4'-P energy: -62.767 bonds (distance) P-C4' energy: -63.082 flat angles C4'-P-C4' energy: -74.098 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -93.720 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: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -957.967332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.967332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.300670 (E_RNA) where: Base-Base interactions energy: -645.969 where: short stacking energy: -282.149 Base-Backbone interact. energy: -2.261 local terms energy: -311.070617 where: bonds (distance) C4'-P energy: -61.330 bonds (distance) P-C4' energy: -66.922 flat angles C4'-P-C4' energy: -63.063 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -82.184 Dist. restrs. and SS energy: 1.333 (S_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: 99 Temperature: 1.150000 Total energy: -863.072937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.072937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.211409 (E_RNA) where: Base-Base interactions energy: -574.155 where: short stacking energy: -257.443 Base-Backbone interact. energy: 1.291 local terms energy: -291.347994 where: bonds (distance) C4'-P energy: -60.880 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -66.224 flat angles P-C4'-P energy: -41.951 tors. eta vs tors. theta energy: -65.596 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: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -872.619520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.619520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.083738 (E_RNA) where: Base-Base interactions energy: -606.136 where: short stacking energy: -256.284 Base-Backbone interact. energy: 0.163 local terms energy: -267.111200 where: bonds (distance) C4'-P energy: -61.236 bonds (distance) P-C4' energy: -57.248 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -70.269 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: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -833.002820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.002820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.577552 (E_RNA) where: Base-Base interactions energy: -573.613 where: short stacking energy: -251.754 Base-Backbone interact. energy: 0.408 local terms energy: -263.372784 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -60.927 flat angles P-C4'-P energy: -40.446 tors. eta vs tors. theta energy: -66.413 Dist. restrs. and SS energy: 3.575 (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: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -784.363222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.363222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.956540 (E_RNA) where: Base-Base interactions energy: -536.037 where: short stacking energy: -229.847 Base-Backbone interact. energy: 0.783 local terms energy: -250.702997 where: bonds (distance) C4'-P energy: -60.744 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -60.101 Dist. restrs. and SS energy: 1.593 (S_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: 99 Temperature: 1.350000 Total energy: -745.831500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.831500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.397638 (E_RNA) where: Base-Base interactions energy: -514.567 where: short stacking energy: -220.246 Base-Backbone interact. energy: -1.412 local terms energy: -231.419313 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -42.499 tors. eta vs tors. theta energy: -51.328 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: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1124.360743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.360743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.243131 (E_RNA) where: Base-Base interactions energy: -771.189 where: short stacking energy: -342.493 Base-Backbone interact. energy: -0.804 local terms energy: -353.249850 where: bonds (distance) C4'-P energy: -64.655 bonds (distance) P-C4' energy: -63.919 flat angles C4'-P-C4' energy: -79.784 flat angles P-C4'-P energy: -46.056 tors. eta vs tors. theta energy: -98.836 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: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1068.851462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.851462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.262289 (E_RNA) where: Base-Base interactions energy: -737.026 where: short stacking energy: -329.215 Base-Backbone interact. energy: 0.050 local terms energy: -332.286382 where: bonds (distance) C4'-P energy: -65.733 bonds (distance) P-C4' energy: -61.351 flat angles C4'-P-C4' energy: -70.448 flat angles P-C4'-P energy: -46.296 tors. eta vs tors. theta energy: -88.459 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: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1064.695158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.695158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.332882 (E_RNA) where: Base-Base interactions energy: -729.432 where: short stacking energy: -327.651 Base-Backbone interact. energy: -2.484 local terms energy: -333.416745 where: bonds (distance) C4'-P energy: -69.195 bonds (distance) P-C4' energy: -55.391 flat angles C4'-P-C4' energy: -68.158 flat angles P-C4'-P energy: -45.628 tors. eta vs tors. theta energy: -95.045 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: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1002.639680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.639680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.523779 (E_RNA) where: Base-Base interactions energy: -697.857 where: short stacking energy: -296.089 Base-Backbone interact. energy: -0.542 local terms energy: -305.124700 where: bonds (distance) C4'-P energy: -53.969 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -70.016 flat angles P-C4'-P energy: -46.389 tors. eta vs tors. theta energy: -82.152 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: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -891.791213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.791213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.443467 (E_RNA) where: Base-Base interactions energy: -598.502 where: short stacking energy: -253.652 Base-Backbone interact. energy: -1.729 local terms energy: -292.212251 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -63.153 flat angles C4'-P-C4' energy: -64.629 flat angles P-C4'-P energy: -51.247 tors. eta vs tors. theta energy: -58.633 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -919.164247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.164247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.961695 (E_RNA) where: Base-Base interactions energy: -610.454 where: short stacking energy: -284.051 Base-Backbone interact. energy: -0.358 local terms energy: -309.150246 where: bonds (distance) C4'-P energy: -67.530 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -66.072 flat angles P-C4'-P energy: -43.452 tors. eta vs tors. theta energy: -80.839 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: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -874.243113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.243113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.006547 (E_RNA) where: Base-Base interactions energy: -590.413 where: short stacking energy: -257.525 Base-Backbone interact. energy: -1.001 local terms energy: -283.591994 where: bonds (distance) C4'-P energy: -51.976 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -61.444 flat angles P-C4'-P energy: -40.323 tors. eta vs tors. theta energy: -76.459 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: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -855.613778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.613778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.824109 (E_RNA) where: Base-Base interactions energy: -576.151 where: short stacking energy: -249.281 Base-Backbone interact. energy: -0.483 local terms energy: -280.190640 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -62.701 flat angles C4'-P-C4' energy: -63.377 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -68.577 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: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -753.116534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.116534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.465673 (E_RNA) where: Base-Base interactions energy: -507.320 where: short stacking energy: -207.753 Base-Backbone interact. energy: -2.154 local terms energy: -244.991334 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -57.691 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -53.098 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: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -744.649015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.649015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.967133 (E_RNA) where: Base-Base interactions energy: -494.090 where: short stacking energy: -207.794 Base-Backbone interact. energy: -2.155 local terms energy: -249.721990 where: bonds (distance) C4'-P energy: -54.300 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -58.805 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -48.564 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: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1109.373359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.373359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.102964 (E_RNA) where: Base-Base interactions energy: -759.200 where: short stacking energy: -324.312 Base-Backbone interact. energy: -0.343 local terms energy: -350.560621 where: bonds (distance) C4'-P energy: -71.699 bonds (distance) P-C4' energy: -63.745 flat angles C4'-P-C4' energy: -72.133 flat angles P-C4'-P energy: -42.957 tors. eta vs tors. theta energy: -100.027 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: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1080.290220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.290220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.058876 (E_RNA) where: Base-Base interactions energy: -748.239 where: short stacking energy: -327.538 Base-Backbone interact. energy: -0.666 local terms energy: -332.154007 where: bonds (distance) C4'-P energy: -55.673 bonds (distance) P-C4' energy: -72.909 flat angles C4'-P-C4' energy: -72.384 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -87.974 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: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1072.247768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.247768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.816097 (E_RNA) where: Base-Base interactions energy: -733.666 where: short stacking energy: -323.902 Base-Backbone interact. energy: -1.697 local terms energy: -337.452990 where: bonds (distance) C4'-P energy: -58.669 bonds (distance) P-C4' energy: -61.172 flat angles C4'-P-C4' energy: -68.770 flat angles P-C4'-P energy: -51.775 tors. eta vs tors. theta energy: -97.066 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: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -964.939101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.939101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.252277 (E_RNA) where: Base-Base interactions energy: -652.939 where: short stacking energy: -277.990 Base-Backbone interact. energy: -0.926 local terms energy: -313.387629 where: bonds (distance) C4'-P energy: -61.195 bonds (distance) P-C4' energy: -60.946 flat angles C4'-P-C4' energy: -66.740 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -83.683 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -911.819075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.819075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.702237 (E_RNA) where: Base-Base interactions energy: -619.194 where: short stacking energy: -272.996 Base-Backbone interact. energy: -1.072 local terms energy: -292.435914 where: bonds (distance) C4'-P energy: -53.428 bonds (distance) P-C4' energy: -58.432 flat angles C4'-P-C4' energy: -67.381 flat angles P-C4'-P energy: -42.279 tors. eta vs tors. theta energy: -70.916 Dist. restrs. and SS energy: 0.883 (S_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: 101 Temperature: 1.150000 Total energy: -918.335094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.335094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.879183 (E_RNA) where: Base-Base interactions energy: -629.546 where: short stacking energy: -278.807 Base-Backbone interact. energy: -1.981 local terms energy: -287.351507 where: bonds (distance) C4'-P energy: -57.047 bonds (distance) P-C4' energy: -59.835 flat angles C4'-P-C4' energy: -58.666 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -73.218 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: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -877.964931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.964931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.474072 (E_RNA) where: Base-Base interactions energy: -594.980 where: short stacking energy: -259.222 Base-Backbone interact. energy: -0.336 local terms energy: -283.158564 where: bonds (distance) C4'-P energy: -63.113 bonds (distance) P-C4' energy: -59.325 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -71.059 Dist. restrs. and SS energy: 0.509 (S_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: 101 Temperature: 1.250000 Total energy: -798.401992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.401992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.445324 (E_RNA) where: Base-Base interactions energy: -535.702 where: short stacking energy: -228.646 Base-Backbone interact. energy: 3.557 local terms energy: -267.300528 where: bonds (distance) C4'-P energy: -61.617 bonds (distance) P-C4' energy: -54.993 flat angles C4'-P-C4' energy: -61.752 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -56.541 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: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -817.249248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.249248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.813178 (E_RNA) where: Base-Base interactions energy: -543.562 where: short stacking energy: -235.280 Base-Backbone interact. energy: 0.008 local terms energy: -274.259319 where: bonds (distance) C4'-P energy: -60.753 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -64.798 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: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -763.384491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.384491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.993463 (E_RNA) where: Base-Base interactions energy: -506.634 where: short stacking energy: -204.928 Base-Backbone interact. energy: -0.345 local terms energy: -257.014526 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -59.082 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -42.738 tors. eta vs tors. theta energy: -52.982 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: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1122.250167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.250167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.699513 (E_RNA) where: Base-Base interactions energy: -771.783 where: short stacking energy: -335.519 Base-Backbone interact. energy: -2.400 local terms energy: -348.516677 where: bonds (distance) C4'-P energy: -54.798 bonds (distance) P-C4' energy: -64.680 flat angles C4'-P-C4' energy: -79.923 flat angles P-C4'-P energy: -47.436 tors. eta vs tors. theta energy: -101.680 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: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1093.277497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.277497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.036453 (E_RNA) where: Base-Base interactions energy: -753.328 where: short stacking energy: -323.710 Base-Backbone interact. energy: -0.330 local terms energy: -340.378444 where: bonds (distance) C4'-P energy: -64.861 bonds (distance) P-C4' energy: -67.387 flat angles C4'-P-C4' energy: -71.592 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -96.262 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: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1059.861431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.861431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.413650 (E_RNA) where: Base-Base interactions energy: -729.689 where: short stacking energy: -329.046 Base-Backbone interact. energy: 0.534 local terms energy: -331.258388 where: bonds (distance) C4'-P energy: -64.119 bonds (distance) P-C4' energy: -58.176 flat angles C4'-P-C4' energy: -72.876 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -96.495 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: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -971.523096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.523096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.912327 (E_RNA) where: Base-Base interactions energy: -655.147 where: short stacking energy: -279.230 Base-Backbone interact. energy: -1.261 local terms energy: -316.503611 where: bonds (distance) C4'-P energy: -67.069 bonds (distance) P-C4' energy: -63.273 flat angles C4'-P-C4' energy: -65.246 flat angles P-C4'-P energy: -43.211 tors. eta vs tors. theta energy: -77.704 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: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -938.997297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.997297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.604753 (E_RNA) where: Base-Base interactions energy: -632.543 where: short stacking energy: -292.295 Base-Backbone interact. energy: -1.255 local terms energy: -306.806315 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -60.696 flat angles C4'-P-C4' energy: -66.139 flat angles P-C4'-P energy: -45.887 tors. eta vs tors. theta energy: -83.974 Dist. restrs. and SS energy: 1.607 (S_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: -939.428809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.428809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.856888 (E_RNA) where: Base-Base interactions energy: -628.045 where: short stacking energy: -255.621 Base-Backbone interact. energy: -0.165 local terms energy: -311.646851 where: bonds (distance) C4'-P energy: -64.603 bonds (distance) P-C4' energy: -61.793 flat angles C4'-P-C4' energy: -70.708 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -76.824 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: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -861.349830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.349830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.266464 (E_RNA) where: Base-Base interactions energy: -589.253 where: short stacking energy: -234.034 Base-Backbone interact. energy: 1.965 local terms energy: -274.978689 where: bonds (distance) C4'-P energy: -56.921 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -67.044 flat angles P-C4'-P energy: -43.452 tors. eta vs tors. theta energy: -60.899 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: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -812.204523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.204523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.347838 (E_RNA) where: Base-Base interactions energy: -553.397 where: short stacking energy: -236.066 Base-Backbone interact. energy: 1.578 local terms energy: -261.528601 where: bonds (distance) C4'-P energy: -54.633 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -66.565 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -53.883 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: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -790.395395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.395395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.417459 (E_RNA) where: Base-Base interactions energy: -535.032 where: short stacking energy: -231.726 Base-Backbone interact. energy: -1.345 local terms energy: -255.040680 where: bonds (distance) C4'-P energy: -64.939 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -52.282 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: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -743.585914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.585914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.392947 (E_RNA) where: Base-Base interactions energy: -506.932 where: short stacking energy: -193.460 Base-Backbone interact. energy: -0.480 local terms energy: -236.980745 where: bonds (distance) C4'-P energy: -55.216 bonds (distance) P-C4' energy: -63.030 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -49.628 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: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1118.429254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.429254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.108020 (E_RNA) where: Base-Base interactions energy: -762.078 where: short stacking energy: -326.608 Base-Backbone interact. energy: -0.421 local terms energy: -356.609221 where: bonds (distance) C4'-P energy: -61.142 bonds (distance) P-C4' energy: -64.589 flat angles C4'-P-C4' energy: -76.864 flat angles P-C4'-P energy: -51.363 tors. eta vs tors. theta energy: -102.652 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: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1080.229797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.229797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.500159 (E_RNA) where: Base-Base interactions energy: -753.982 where: short stacking energy: -321.123 Base-Backbone interact. energy: -0.120 local terms energy: -326.397546 where: bonds (distance) C4'-P energy: -63.079 bonds (distance) P-C4' energy: -55.716 flat angles C4'-P-C4' energy: -67.415 flat angles P-C4'-P energy: -48.440 tors. eta vs tors. theta energy: -91.747 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: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1047.702339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.702339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.415045 (E_RNA) where: Base-Base interactions energy: -705.194 where: short stacking energy: -312.736 Base-Backbone interact. energy: -1.880 local terms energy: -341.341187 where: bonds (distance) C4'-P energy: -68.616 bonds (distance) P-C4' energy: -68.793 flat angles C4'-P-C4' energy: -68.149 flat angles P-C4'-P energy: -45.116 tors. eta vs tors. theta energy: -90.667 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: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -997.288580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.288580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.096328 (E_RNA) where: Base-Base interactions energy: -665.935 where: short stacking energy: -293.710 Base-Backbone interact. energy: -0.354 local terms energy: -331.807661 where: bonds (distance) C4'-P energy: -64.543 bonds (distance) P-C4' energy: -62.478 flat angles C4'-P-C4' energy: -69.328 flat angles P-C4'-P energy: -48.967 tors. eta vs tors. theta energy: -86.491 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: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -943.335757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.335757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.244766 (E_RNA) where: Base-Base interactions energy: -649.650 where: short stacking energy: -270.848 Base-Backbone interact. energy: 1.518 local terms energy: -296.112736 where: bonds (distance) C4'-P energy: -56.782 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -67.758 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -77.869 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: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -942.965891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.965891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.802465 (E_RNA) where: Base-Base interactions energy: -657.318 where: short stacking energy: -283.563 Base-Backbone interact. energy: -0.240 local terms energy: -286.244152 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -71.364 flat angles P-C4'-P energy: -41.017 tors. eta vs tors. theta energy: -77.717 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: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -846.247326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.247326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.972255 (E_RNA) where: Base-Base interactions energy: -580.136 where: short stacking energy: -244.082 Base-Backbone interact. energy: -0.658 local terms energy: -266.178348 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -57.417 flat angles C4'-P-C4' energy: -67.199 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -62.418 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: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -787.814264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.814264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.353594 (E_RNA) where: Base-Base interactions energy: -529.384 where: short stacking energy: -226.473 Base-Backbone interact. energy: 1.158 local terms energy: -260.127588 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -63.161 flat angles C4'-P-C4' energy: -58.855 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -54.868 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: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -792.072086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.072086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.740365 (E_RNA) where: Base-Base interactions energy: -523.806 where: short stacking energy: -232.484 Base-Backbone interact. energy: 0.019 local terms energy: -269.952540 where: bonds (distance) C4'-P energy: -55.425 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -58.528 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -65.553 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: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -764.880843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.880843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.712854 (E_RNA) where: Base-Base interactions energy: -516.718 where: short stacking energy: -204.320 Base-Backbone interact. energy: 0.870 local terms energy: -249.864344 where: bonds (distance) C4'-P energy: -49.679 bonds (distance) P-C4' energy: -57.218 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -41.352 tors. eta vs tors. theta energy: -49.357 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: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1118.675861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.675861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.947460 (E_RNA) where: Base-Base interactions energy: -750.931 where: short stacking energy: -327.718 Base-Backbone interact. energy: -1.219 local terms energy: -366.797957 where: bonds (distance) C4'-P energy: -66.227 bonds (distance) P-C4' energy: -68.779 flat angles C4'-P-C4' energy: -80.941 flat angles P-C4'-P energy: -49.940 tors. eta vs tors. theta energy: -100.910 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: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1050.022476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.022476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.957135 (E_RNA) where: Base-Base interactions energy: -714.473 where: short stacking energy: -306.975 Base-Backbone interact. energy: -1.082 local terms energy: -335.402095 where: bonds (distance) C4'-P energy: -63.981 bonds (distance) P-C4' energy: -65.456 flat angles C4'-P-C4' energy: -74.107 flat angles P-C4'-P energy: -45.608 tors. eta vs tors. theta energy: -86.250 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: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1054.809558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.809558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.360703 (E_RNA) where: Base-Base interactions energy: -720.819 where: short stacking energy: -313.541 Base-Backbone interact. energy: -1.768 local terms energy: -332.773772 where: bonds (distance) C4'-P energy: -62.578 bonds (distance) P-C4' energy: -62.741 flat angles C4'-P-C4' energy: -63.990 flat angles P-C4'-P energy: -49.001 tors. eta vs tors. theta energy: -94.463 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: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -974.519524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.519524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.124939 (E_RNA) where: Base-Base interactions energy: -657.479 where: short stacking energy: -286.119 Base-Backbone interact. energy: -0.455 local terms energy: -317.190596 where: bonds (distance) C4'-P energy: -59.531 bonds (distance) P-C4' energy: -58.945 flat angles C4'-P-C4' energy: -70.605 flat angles P-C4'-P energy: -51.451 tors. eta vs tors. theta energy: -76.659 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: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -939.100367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.100367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.475175 (E_RNA) where: Base-Base interactions energy: -646.055 where: short stacking energy: -259.858 Base-Backbone interact. energy: -0.526 local terms energy: -292.894545 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -55.977 flat angles C4'-P-C4' energy: -72.260 flat angles P-C4'-P energy: -44.920 tors. eta vs tors. theta energy: -70.313 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: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -943.775050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.775050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.804808 (E_RNA) where: Base-Base interactions energy: -639.410 where: short stacking energy: -260.507 Base-Backbone interact. energy: -1.229 local terms energy: -304.165505 where: bonds (distance) C4'-P energy: -58.385 bonds (distance) P-C4' energy: -57.847 flat angles C4'-P-C4' energy: -69.123 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -77.241 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: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -871.974464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.974464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.955999 (E_RNA) where: Base-Base interactions energy: -565.291 where: short stacking energy: -244.928 Base-Backbone interact. energy: -1.666 local terms energy: -306.999125 where: bonds (distance) C4'-P energy: -62.844 bonds (distance) P-C4' energy: -59.755 flat angles C4'-P-C4' energy: -61.768 flat angles P-C4'-P energy: -49.485 tors. eta vs tors. theta energy: -73.147 Dist. restrs. and SS energy: 1.982 (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: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -797.611953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.611953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.491591 (E_RNA) where: Base-Base interactions energy: -544.032 where: short stacking energy: -233.622 Base-Backbone interact. energy: -0.940 local terms energy: -253.519489 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -59.732 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -53.771 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: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -776.664397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.664397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.319368 (E_RNA) where: Base-Base interactions energy: -548.489 where: short stacking energy: -245.914 Base-Backbone interact. energy: 2.817 local terms energy: -232.647750 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -62.121 flat angles C4'-P-C4' energy: -56.315 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -61.895 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: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -754.335491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.335491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.025325 (E_RNA) where: Base-Base interactions energy: -517.954 where: short stacking energy: -213.490 Base-Backbone interact. energy: -0.698 local terms energy: -236.373010 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -56.125 flat angles C4'-P-C4' energy: -56.630 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -49.641 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: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1128.957814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.957814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.335932 (E_RNA) where: Base-Base interactions energy: -780.109 where: short stacking energy: -338.733 Base-Backbone interact. energy: 1.305 local terms energy: -350.532473 where: bonds (distance) C4'-P energy: -64.042 bonds (distance) P-C4' energy: -61.598 flat angles C4'-P-C4' energy: -78.807 flat angles P-C4'-P energy: -45.207 tors. eta vs tors. theta energy: -100.879 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1079.096815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.096815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.305522 (E_RNA) where: Base-Base interactions energy: -743.027 where: short stacking energy: -315.401 Base-Backbone interact. energy: -1.701 local terms energy: -334.576951 where: bonds (distance) C4'-P energy: -67.190 bonds (distance) P-C4' energy: -63.346 flat angles C4'-P-C4' energy: -67.488 flat angles P-C4'-P energy: -51.327 tors. eta vs tors. theta energy: -85.226 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: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1066.426593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.426593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.483193 (E_RNA) where: Base-Base interactions energy: -720.065 where: short stacking energy: -329.180 Base-Backbone interact. energy: -1.075 local terms energy: -346.342789 where: bonds (distance) C4'-P energy: -58.514 bonds (distance) P-C4' energy: -65.979 flat angles C4'-P-C4' energy: -69.927 flat angles P-C4'-P energy: -50.780 tors. eta vs tors. theta energy: -101.143 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: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -982.168766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.168766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.150979 (E_RNA) where: Base-Base interactions energy: -654.774 where: short stacking energy: -293.587 Base-Backbone interact. energy: -1.052 local terms energy: -327.324653 where: bonds (distance) C4'-P energy: -56.753 bonds (distance) P-C4' energy: -64.182 flat angles C4'-P-C4' energy: -70.547 flat angles P-C4'-P energy: -41.696 tors. eta vs tors. theta energy: -94.147 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: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -903.649072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.649072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.335634 (E_RNA) where: Base-Base interactions energy: -599.606 where: short stacking energy: -271.836 Base-Backbone interact. energy: -2.256 local terms energy: -302.473928 where: bonds (distance) C4'-P energy: -57.754 bonds (distance) P-C4' energy: -60.496 flat angles C4'-P-C4' energy: -65.326 flat angles P-C4'-P energy: -45.801 tors. eta vs tors. theta energy: -73.097 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: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -996.024614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.024614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.222696 (E_RNA) where: Base-Base interactions energy: -657.007 where: short stacking energy: -273.357 Base-Backbone interact. energy: -2.803 local terms energy: -338.412204 where: bonds (distance) C4'-P energy: -63.198 bonds (distance) P-C4' energy: -61.023 flat angles C4'-P-C4' energy: -78.494 flat angles P-C4'-P energy: -48.418 tors. eta vs tors. theta energy: -87.279 Dist. restrs. and SS energy: 2.198 (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: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -905.898279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.898279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.793079 (E_RNA) where: Base-Base interactions energy: -619.322 where: short stacking energy: -269.033 Base-Backbone interact. energy: -1.248 local terms energy: -286.222630 where: bonds (distance) C4'-P energy: -62.705 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -64.363 flat angles P-C4'-P energy: -42.201 tors. eta vs tors. theta energy: -67.937 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: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -798.916614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.916614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.886056 (E_RNA) where: Base-Base interactions energy: -541.598 where: short stacking energy: -226.469 Base-Backbone interact. energy: -0.211 local terms energy: -258.077115 where: bonds (distance) C4'-P energy: -58.492 bonds (distance) P-C4' energy: -56.070 flat angles C4'-P-C4' energy: -59.554 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -52.966 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: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -803.292428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.292428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.960477 (E_RNA) where: Base-Base interactions energy: -544.937 where: short stacking energy: -247.848 Base-Backbone interact. energy: -0.571 local terms energy: -259.452519 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -64.092 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -68.362 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: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -780.477071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.477071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.317912 (E_RNA) where: Base-Base interactions energy: -540.503 where: short stacking energy: -230.304 Base-Backbone interact. energy: -0.265 local terms energy: -240.549270 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -62.546 flat angles C4'-P-C4' energy: -60.843 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -54.592 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: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1105.683234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.683234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.886188 (E_RNA) where: Base-Base interactions energy: -761.524 where: short stacking energy: -339.062 Base-Backbone interact. energy: -1.851 local terms energy: -342.510363 where: bonds (distance) C4'-P energy: -63.769 bonds (distance) P-C4' energy: -58.108 flat angles C4'-P-C4' energy: -74.999 flat angles P-C4'-P energy: -48.226 tors. eta vs tors. theta energy: -97.409 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: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1066.362567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.362567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.882181 (E_RNA) where: Base-Base interactions energy: -730.972 where: short stacking energy: -309.550 Base-Backbone interact. energy: -1.284 local terms energy: -334.626025 where: bonds (distance) C4'-P energy: -57.690 bonds (distance) P-C4' energy: -68.402 flat angles C4'-P-C4' energy: -75.468 flat angles P-C4'-P energy: -45.443 tors. eta vs tors. theta energy: -87.622 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: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1094.997544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.997544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.765845 (E_RNA) where: Base-Base interactions energy: -728.269 where: short stacking energy: -333.262 Base-Backbone interact. energy: -0.543 local terms energy: -366.953471 where: bonds (distance) C4'-P energy: -63.517 bonds (distance) P-C4' energy: -62.924 flat angles C4'-P-C4' energy: -76.447 flat angles P-C4'-P energy: -59.059 tors. eta vs tors. theta energy: -105.006 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: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -970.248734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.248734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.563478 (E_RNA) where: Base-Base interactions energy: -669.376 where: short stacking energy: -291.046 Base-Backbone interact. energy: -0.446 local terms energy: -301.741808 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -58.789 flat angles C4'-P-C4' energy: -66.277 flat angles P-C4'-P energy: -45.086 tors. eta vs tors. theta energy: -79.620 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: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -990.257897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.257897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.702443 (E_RNA) where: Base-Base interactions energy: -677.063 where: short stacking energy: -274.765 Base-Backbone interact. energy: -0.978 local terms energy: -313.661200 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -68.445 flat angles C4'-P-C4' energy: -68.591 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -79.989 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: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -887.234810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.234810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.285737 (E_RNA) where: Base-Base interactions energy: -597.759 where: short stacking energy: -245.981 Base-Backbone interact. energy: -1.466 local terms energy: -289.060618 where: bonds (distance) C4'-P energy: -55.216 bonds (distance) P-C4' energy: -63.357 flat angles C4'-P-C4' energy: -57.688 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -74.174 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: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -868.217108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.217108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.649578 (E_RNA) where: Base-Base interactions energy: -583.130 where: short stacking energy: -256.739 Base-Backbone interact. energy: -1.123 local terms energy: -287.396161 where: bonds (distance) C4'-P energy: -59.970 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -70.112 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -71.821 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: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -820.782398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.782398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.330601 (E_RNA) where: Base-Base interactions energy: -563.759 where: short stacking energy: -231.394 Base-Backbone interact. energy: 0.300 local terms energy: -257.871732 where: bonds (distance) C4'-P energy: -50.690 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -58.658 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -58.622 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: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -781.736131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.736131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.428867 (E_RNA) where: Base-Base interactions energy: -512.899 where: short stacking energy: -213.033 Base-Backbone interact. energy: 1.208 local terms energy: -270.738247 where: bonds (distance) C4'-P energy: -56.132 bonds (distance) P-C4' energy: -61.631 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -48.261 tors. eta vs tors. theta energy: -49.680 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: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -752.377080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.377080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.920987 (E_RNA) where: Base-Base interactions energy: -525.222 where: short stacking energy: -222.821 Base-Backbone interact. energy: -0.844 local terms energy: -226.854419 where: bonds (distance) C4'-P energy: -48.618 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -49.042 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: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1111.161730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.161730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.526821 (E_RNA) where: Base-Base interactions energy: -768.338 where: short stacking energy: -337.964 Base-Backbone interact. energy: 2.094 local terms energy: -345.282650 where: bonds (distance) C4'-P energy: -62.684 bonds (distance) P-C4' energy: -66.336 flat angles C4'-P-C4' energy: -69.486 flat angles P-C4'-P energy: -50.501 tors. eta vs tors. theta energy: -96.275 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1113.936338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.936338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.598384 (E_RNA) where: Base-Base interactions energy: -761.667 where: short stacking energy: -334.597 Base-Backbone interact. energy: -0.101 local terms energy: -352.831009 where: bonds (distance) C4'-P energy: -60.764 bonds (distance) P-C4' energy: -66.216 flat angles C4'-P-C4' energy: -69.065 flat angles P-C4'-P energy: -51.775 tors. eta vs tors. theta energy: -105.011 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: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1038.316530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.316530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.165129 (E_RNA) where: Base-Base interactions energy: -696.306 where: short stacking energy: -285.541 Base-Backbone interact. energy: -2.152 local terms energy: -340.707894 where: bonds (distance) C4'-P energy: -58.578 bonds (distance) P-C4' energy: -66.377 flat angles C4'-P-C4' energy: -71.350 flat angles P-C4'-P energy: -55.852 tors. eta vs tors. theta energy: -88.551 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: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -982.176079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.176079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.619295 (E_RNA) where: Base-Base interactions energy: -665.323 where: short stacking energy: -303.899 Base-Backbone interact. energy: -0.581 local terms energy: -316.716225 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -57.084 flat angles C4'-P-C4' energy: -65.313 flat angles P-C4'-P energy: -43.893 tors. eta vs tors. theta energy: -91.160 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: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -996.002863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.002863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.533787 (E_RNA) where: Base-Base interactions energy: -692.796 where: short stacking energy: -262.042 Base-Backbone interact. energy: -3.569 local terms energy: -300.168527 where: bonds (distance) C4'-P energy: -60.018 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -72.621 flat angles P-C4'-P energy: -43.806 tors. eta vs tors. theta energy: -79.409 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: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -876.306205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.306205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.238163 (E_RNA) where: Base-Base interactions energy: -613.133 where: short stacking energy: -258.650 Base-Backbone interact. energy: -1.403 local terms energy: -262.702685 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -66.271 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -61.234 Dist. restrs. and SS energy: 0.932 (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: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -858.179192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.179192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.375915 (E_RNA) where: Base-Base interactions energy: -576.951 where: short stacking energy: -231.215 Base-Backbone interact. energy: -0.001 local terms energy: -283.424203 where: bonds (distance) C4'-P energy: -51.535 bonds (distance) P-C4' energy: -53.869 flat angles C4'-P-C4' energy: -71.753 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -66.263 Dist. restrs. and SS energy: 2.197 (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: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -830.383904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.383904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.738174 (E_RNA) where: Base-Base interactions energy: -558.543 where: short stacking energy: -234.148 Base-Backbone interact. energy: -1.724 local terms energy: -270.471635 where: bonds (distance) C4'-P energy: -50.002 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -61.521 flat angles P-C4'-P energy: -43.419 tors. eta vs tors. theta energy: -66.804 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: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -782.590889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.590889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.579520 (E_RNA) where: Base-Base interactions energy: -529.634 where: short stacking energy: -220.922 Base-Backbone interact. energy: -0.556 local terms energy: -253.388850 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -59.893 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -42.279 tors. eta vs tors. theta energy: -53.179 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: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -775.984983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.984983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.332109 (E_RNA) where: Base-Base interactions energy: -523.319 where: short stacking energy: -217.831 Base-Backbone interact. energy: 0.602 local terms energy: -254.614923 where: bonds (distance) C4'-P energy: -52.369 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -60.401 flat angles P-C4'-P energy: -39.857 tors. eta vs tors. theta energy: -61.199 Dist. restrs. and SS energy: 1.347 (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: 108 Temperature: 0.900000 Total energy: -1093.090352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.090352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.579536 (E_RNA) where: Base-Base interactions energy: -747.567 where: short stacking energy: -319.873 Base-Backbone interact. energy: -2.730 local terms energy: -343.283120 where: bonds (distance) C4'-P energy: -67.557 bonds (distance) P-C4' energy: -72.932 flat angles C4'-P-C4' energy: -65.966 flat angles P-C4'-P energy: -45.276 tors. eta vs tors. theta energy: -91.552 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: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1094.633207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.633207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.856579 (E_RNA) where: Base-Base interactions energy: -750.063 where: short stacking energy: -342.411 Base-Backbone interact. energy: -1.008 local terms energy: -343.785002 where: bonds (distance) C4'-P energy: -56.528 bonds (distance) P-C4' energy: -58.300 flat angles C4'-P-C4' energy: -79.508 flat angles P-C4'-P energy: -49.493 tors. eta vs tors. theta energy: -99.957 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1035.888441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.888441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.341243 (E_RNA) where: Base-Base interactions energy: -717.774 where: short stacking energy: -305.769 Base-Backbone interact. energy: -0.678 local terms energy: -317.889865 where: bonds (distance) C4'-P energy: -55.599 bonds (distance) P-C4' energy: -60.512 flat angles C4'-P-C4' energy: -66.105 flat angles P-C4'-P energy: -51.756 tors. eta vs tors. theta energy: -83.917 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: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -957.123715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.123715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.953129 (E_RNA) where: Base-Base interactions energy: -650.886 where: short stacking energy: -272.911 Base-Backbone interact. energy: -2.091 local terms energy: -304.976742 where: bonds (distance) C4'-P energy: -72.995 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -61.408 flat angles P-C4'-P energy: -48.399 tors. eta vs tors. theta energy: -73.761 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: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1012.110129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.110129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.800735 (E_RNA) where: Base-Base interactions energy: -713.945 where: short stacking energy: -268.829 Base-Backbone interact. energy: 0.267 local terms energy: -300.122179 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -70.714 flat angles P-C4'-P energy: -44.470 tors. eta vs tors. theta energy: -79.449 Dist. restrs. and SS energy: 1.691 (S_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: 108 Temperature: 1.150000 Total energy: -899.028016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.028016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.287253 (E_RNA) where: Base-Base interactions energy: -610.898 where: short stacking energy: -271.145 Base-Backbone interact. energy: -1.558 local terms energy: -287.831934 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -62.620 flat angles C4'-P-C4' energy: -56.801 flat angles P-C4'-P energy: -54.569 tors. eta vs tors. theta energy: -78.857 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: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -824.541097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.541097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.471283 (E_RNA) where: Base-Base interactions energy: -547.357 where: short stacking energy: -232.402 Base-Backbone interact. energy: -0.541 local terms energy: -277.573504 where: bonds (distance) C4'-P energy: -49.156 bonds (distance) P-C4' energy: -61.321 flat angles C4'-P-C4' energy: -63.143 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -64.695 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: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -828.594410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.594410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.633043 (E_RNA) where: Base-Base interactions energy: -569.396 where: short stacking energy: -250.251 Base-Backbone interact. energy: -0.408 local terms energy: -261.828741 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -43.242 tors. eta vs tors. theta energy: -63.664 Dist. restrs. and SS energy: 3.039 (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: 108 Temperature: 1.300000 Total energy: -803.459587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.459587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.692517 (E_RNA) where: Base-Base interactions energy: -549.328 where: short stacking energy: -225.970 Base-Backbone interact. energy: 0.866 local terms energy: -256.229787 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -55.240 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -60.357 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: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -760.097277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.097277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.212944 (E_RNA) where: Base-Base interactions energy: -518.087 where: short stacking energy: -213.259 Base-Backbone interact. energy: -0.438 local terms energy: -242.688241 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -67.028 flat angles C4'-P-C4' energy: -56.985 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -42.861 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: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1104.625292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.625292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.938141 (E_RNA) where: Base-Base interactions energy: -738.100 where: short stacking energy: -317.596 Base-Backbone interact. energy: -2.452 local terms energy: -365.385293 where: bonds (distance) C4'-P energy: -61.662 bonds (distance) P-C4' energy: -69.643 flat angles C4'-P-C4' energy: -79.729 flat angles P-C4'-P energy: -54.094 tors. eta vs tors. theta energy: -100.256 Dist. restrs. and SS energy: 1.313 (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: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1103.815649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.815649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.168986 (E_RNA) where: Base-Base interactions energy: -747.697 where: short stacking energy: -322.112 Base-Backbone interact. energy: -0.143 local terms energy: -356.329356 where: bonds (distance) C4'-P energy: -65.303 bonds (distance) P-C4' energy: -65.742 flat angles C4'-P-C4' energy: -74.791 flat angles P-C4'-P energy: -52.338 tors. eta vs tors. theta energy: -98.155 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: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1053.152812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.152812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.423964 (E_RNA) where: Base-Base interactions energy: -723.671 where: short stacking energy: -300.877 Base-Backbone interact. energy: -0.500 local terms energy: -330.252994 where: bonds (distance) C4'-P energy: -61.446 bonds (distance) P-C4' energy: -62.733 flat angles C4'-P-C4' energy: -70.558 flat angles P-C4'-P energy: -48.168 tors. eta vs tors. theta energy: -87.349 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: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1000.673819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.673819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.790023 (E_RNA) where: Base-Base interactions energy: -706.037 where: short stacking energy: -292.652 Base-Backbone interact. energy: 4.000 local terms energy: -299.753402 where: bonds (distance) C4'-P energy: -56.502 bonds (distance) P-C4' energy: -60.520 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -47.302 tors. eta vs tors. theta energy: -81.266 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: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -968.372304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.372304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.677628 (E_RNA) where: Base-Base interactions energy: -670.635 where: short stacking energy: -290.394 Base-Backbone interact. energy: -0.494 local terms energy: -297.549213 where: bonds (distance) C4'-P energy: -57.054 bonds (distance) P-C4' energy: -58.147 flat angles C4'-P-C4' energy: -65.372 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -81.391 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: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -896.003837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.003837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.841648 (E_RNA) where: Base-Base interactions energy: -592.110 where: short stacking energy: -261.158 Base-Backbone interact. energy: -0.633 local terms energy: -304.098612 where: bonds (distance) C4'-P energy: -57.188 bonds (distance) P-C4' energy: -57.846 flat angles C4'-P-C4' energy: -63.623 flat angles P-C4'-P energy: -42.290 tors. eta vs tors. theta energy: -83.152 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: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -857.900845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.900845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.116304 (E_RNA) where: Base-Base interactions energy: -556.207 where: short stacking energy: -244.182 Base-Backbone interact. energy: -1.434 local terms energy: -304.475441 where: bonds (distance) C4'-P energy: -65.592 bonds (distance) P-C4' energy: -71.706 flat angles C4'-P-C4' energy: -57.931 flat angles P-C4'-P energy: -40.420 tors. eta vs tors. theta energy: -68.827 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: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -817.398294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.398294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.225996 (E_RNA) where: Base-Base interactions energy: -560.978 where: short stacking energy: -220.789 Base-Backbone interact. energy: 2.046 local terms energy: -261.294107 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -58.997 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -62.140 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: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -772.051689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.051689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.765295 (E_RNA) where: Base-Base interactions energy: -519.803 where: short stacking energy: -220.835 Base-Backbone interact. energy: 2.023 local terms energy: -254.985915 where: bonds (distance) C4'-P energy: -52.511 bonds (distance) P-C4' energy: -57.651 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -52.667 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: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -747.222109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.222109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.483678 (E_RNA) where: Base-Base interactions energy: -521.652 where: short stacking energy: -224.782 Base-Backbone interact. energy: 0.272 local terms energy: -228.103891 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -52.859 Dist. restrs. and SS energy: 2.262 (S_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: 110 Temperature: 0.900000 Total energy: -1113.505434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.505434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.900283 (E_RNA) where: Base-Base interactions energy: -750.779 where: short stacking energy: -331.862 Base-Backbone interact. energy: -1.466 local terms energy: -361.655642 where: bonds (distance) C4'-P energy: -63.635 bonds (distance) P-C4' energy: -68.722 flat angles C4'-P-C4' energy: -73.440 flat angles P-C4'-P energy: -51.840 tors. eta vs tors. theta energy: -104.018 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: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1071.819022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.819022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.981565 (E_RNA) where: Base-Base interactions energy: -741.338 where: short stacking energy: -328.838 Base-Backbone interact. energy: -1.222 local terms energy: -330.421910 where: bonds (distance) C4'-P energy: -64.204 bonds (distance) P-C4' energy: -59.994 flat angles C4'-P-C4' energy: -68.313 flat angles P-C4'-P energy: -40.858 tors. eta vs tors. theta energy: -97.052 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: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1066.537492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.537492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.638414 (E_RNA) where: Base-Base interactions energy: -758.931 where: short stacking energy: -298.043 Base-Backbone interact. energy: -0.536 local terms energy: -308.171394 where: bonds (distance) C4'-P energy: -52.353 bonds (distance) P-C4' energy: -60.926 flat angles C4'-P-C4' energy: -66.860 flat angles P-C4'-P energy: -45.706 tors. eta vs tors. theta energy: -82.327 Dist. restrs. and SS energy: 1.101 (S_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: 110 Temperature: 1.050000 Total energy: -960.344140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.344140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.091691 (E_RNA) where: Base-Base interactions energy: -657.025 where: short stacking energy: -257.408 Base-Backbone interact. energy: 1.150 local terms energy: -305.217017 where: bonds (distance) C4'-P energy: -55.665 bonds (distance) P-C4' energy: -60.812 flat angles C4'-P-C4' energy: -74.572 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -70.036 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: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -962.367269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.367269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.326846 (E_RNA) where: Base-Base interactions energy: -655.607 where: short stacking energy: -287.898 Base-Backbone interact. energy: 1.107 local terms energy: -308.827124 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -65.321 flat angles C4'-P-C4' energy: -63.831 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -92.480 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: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -859.755288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.755288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.788545 (E_RNA) where: Base-Base interactions energy: -594.322 where: short stacking energy: -238.369 Base-Backbone interact. energy: -2.613 local terms energy: -263.852998 where: bonds (distance) C4'-P energy: -52.536 bonds (distance) P-C4' energy: -63.862 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -58.313 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: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -841.964311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.964311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.362836 (E_RNA) where: Base-Base interactions energy: -602.043 where: short stacking energy: -270.983 Base-Backbone interact. energy: -1.437 local terms energy: -241.882760 where: bonds (distance) C4'-P energy: -53.867 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -67.537 Dist. restrs. and SS energy: 3.399 (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: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -824.878801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.878801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.636258 (E_RNA) where: Base-Base interactions energy: -548.501 where: short stacking energy: -247.528 Base-Backbone interact. energy: -0.251 local terms energy: -276.883769 where: bonds (distance) C4'-P energy: -53.657 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -61.677 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -70.812 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: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -794.590566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.590566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.170836 (E_RNA) where: Base-Base interactions energy: -541.095 where: short stacking energy: -223.255 Base-Backbone interact. energy: -0.343 local terms energy: -255.733582 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -59.255 flat angles C4'-P-C4' energy: -60.006 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -58.668 Dist. restrs. and SS energy: 2.580 (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: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -747.632863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.632863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.537592 (E_RNA) where: Base-Base interactions energy: -514.185 where: short stacking energy: -212.042 Base-Backbone interact. energy: -1.024 local terms energy: -233.328821 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -64.096 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -45.190 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: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1124.148554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.148554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.336518 (E_RNA) where: Base-Base interactions energy: -774.398 where: short stacking energy: -328.343 Base-Backbone interact. energy: -1.387 local terms energy: -348.551893 where: bonds (distance) C4'-P energy: -64.095 bonds (distance) P-C4' energy: -64.214 flat angles C4'-P-C4' energy: -74.120 flat angles P-C4'-P energy: -46.137 tors. eta vs tors. theta energy: -99.987 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: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1072.531980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.531980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.034037 (E_RNA) where: Base-Base interactions energy: -746.990 where: short stacking energy: -313.884 Base-Backbone interact. energy: -0.645 local terms energy: -325.399680 where: bonds (distance) C4'-P energy: -64.926 bonds (distance) P-C4' energy: -54.830 flat angles C4'-P-C4' energy: -72.993 flat angles P-C4'-P energy: -42.173 tors. eta vs tors. theta energy: -90.478 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: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1052.629957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.629957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.962034 (E_RNA) where: Base-Base interactions energy: -721.472 where: short stacking energy: -325.903 Base-Backbone interact. energy: -3.270 local terms energy: -328.219756 where: bonds (distance) C4'-P energy: -59.023 bonds (distance) P-C4' energy: -55.759 flat angles C4'-P-C4' energy: -73.515 flat angles P-C4'-P energy: -45.899 tors. eta vs tors. theta energy: -94.023 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: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1011.906296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.906296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.732167 (E_RNA) where: Base-Base interactions energy: -696.051 where: short stacking energy: -287.211 Base-Backbone interact. energy: 0.879 local terms energy: -320.560268 where: bonds (distance) C4'-P energy: -60.450 bonds (distance) P-C4' energy: -66.738 flat angles C4'-P-C4' energy: -68.075 flat angles P-C4'-P energy: -49.940 tors. eta vs tors. theta energy: -75.357 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -907.054032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.054032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.794456 (E_RNA) where: Base-Base interactions energy: -624.763 where: short stacking energy: -253.902 Base-Backbone interact. energy: -0.112 local terms energy: -282.919024 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -54.491 flat angles C4'-P-C4' energy: -67.708 flat angles P-C4'-P energy: -42.716 tors. eta vs tors. theta energy: -67.117 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: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -898.201014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.201014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.293180 (E_RNA) where: Base-Base interactions energy: -602.984 where: short stacking energy: -267.686 Base-Backbone interact. energy: -0.863 local terms energy: -295.446834 where: bonds (distance) C4'-P energy: -64.161 bonds (distance) P-C4' energy: -62.323 flat angles C4'-P-C4' energy: -60.367 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -71.382 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: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -829.493000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.493000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.273797 (E_RNA) where: Base-Base interactions energy: -573.365 where: short stacking energy: -242.768 Base-Backbone interact. energy: -0.573 local terms energy: -259.335385 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -54.526 flat angles C4'-P-C4' energy: -55.320 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -59.700 Dist. restrs. and SS energy: 3.781 (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: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -797.291080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.291080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.654298 (E_RNA) where: Base-Base interactions energy: -542.347 where: short stacking energy: -236.424 Base-Backbone interact. energy: -0.620 local terms energy: -255.687356 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -40.592 tors. eta vs tors. theta energy: -62.416 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -802.027298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.027298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.004284 (E_RNA) where: Base-Base interactions energy: -546.957 where: short stacking energy: -221.840 Base-Backbone interact. energy: -1.356 local terms energy: -255.692015 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -59.899 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -55.636 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: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -749.779848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.779848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.229788 (E_RNA) where: Base-Base interactions energy: -522.822 where: short stacking energy: -239.180 Base-Backbone interact. energy: -0.655 local terms energy: -227.752717 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -63.680 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -49.529 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: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1115.314763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.314763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.997611 (E_RNA) where: Base-Base interactions energy: -791.797 where: short stacking energy: -335.252 Base-Backbone interact. energy: -1.730 local terms energy: -322.469995 where: bonds (distance) C4'-P energy: -53.940 bonds (distance) P-C4' energy: -53.482 flat angles C4'-P-C4' energy: -71.038 flat angles P-C4'-P energy: -43.600 tors. eta vs tors. theta energy: -100.410 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: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1079.039212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.039212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.832349 (E_RNA) where: Base-Base interactions energy: -749.415 where: short stacking energy: -318.690 Base-Backbone interact. energy: 0.072 local terms energy: -330.489465 where: bonds (distance) C4'-P energy: -62.273 bonds (distance) P-C4' energy: -60.051 flat angles C4'-P-C4' energy: -68.913 flat angles P-C4'-P energy: -50.630 tors. eta vs tors. theta energy: -88.622 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: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1058.955362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.955362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.678489 (E_RNA) where: Base-Base interactions energy: -740.452 where: short stacking energy: -325.600 Base-Backbone interact. energy: -0.307 local terms energy: -318.919414 where: bonds (distance) C4'-P energy: -61.443 bonds (distance) P-C4' energy: -59.400 flat angles C4'-P-C4' energy: -62.647 flat angles P-C4'-P energy: -45.434 tors. eta vs tors. theta energy: -89.996 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: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1022.340250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.340250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.787105 (E_RNA) where: Base-Base interactions energy: -709.726 where: short stacking energy: -291.426 Base-Backbone interact. energy: -1.294 local terms energy: -312.766993 where: bonds (distance) C4'-P energy: -58.877 bonds (distance) P-C4' energy: -57.256 flat angles C4'-P-C4' energy: -66.402 flat angles P-C4'-P energy: -47.330 tors. eta vs tors. theta energy: -82.901 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: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -928.793253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.793253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.716623 (E_RNA) where: Base-Base interactions energy: -627.099 where: short stacking energy: -268.788 Base-Backbone interact. energy: 0.171 local terms energy: -302.788552 where: bonds (distance) C4'-P energy: -55.874 bonds (distance) P-C4' energy: -66.220 flat angles C4'-P-C4' energy: -58.311 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -82.967 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: 112 Temperature: 1.150000 Total energy: -897.543839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.543839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.973561 (E_RNA) where: Base-Base interactions energy: -605.996 where: short stacking energy: -264.157 Base-Backbone interact. energy: 0.093 local terms energy: -292.070521 where: bonds (distance) C4'-P energy: -56.065 bonds (distance) P-C4' energy: -59.098 flat angles C4'-P-C4' energy: -69.043 flat angles P-C4'-P energy: -43.781 tors. eta vs tors. theta energy: -64.083 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: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -868.278754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.278754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.767523 (E_RNA) where: Base-Base interactions energy: -585.457 where: short stacking energy: -261.112 Base-Backbone interact. energy: -0.376 local terms energy: -284.934506 where: bonds (distance) C4'-P energy: -57.778 bonds (distance) P-C4' energy: -64.256 flat angles C4'-P-C4' energy: -64.609 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -67.056 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: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -818.786924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.786924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.247567 (E_RNA) where: Base-Base interactions energy: -542.525 where: short stacking energy: -235.363 Base-Backbone interact. energy: -1.910 local terms energy: -274.812496 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -52.496 flat angles C4'-P-C4' energy: -62.371 flat angles P-C4'-P energy: -40.732 tors. eta vs tors. theta energy: -63.865 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -818.939573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.939573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.710044 (E_RNA) where: Base-Base interactions energy: -556.197 where: short stacking energy: -231.263 Base-Backbone interact. energy: -0.723 local terms energy: -262.790579 where: bonds (distance) C4'-P energy: -59.195 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -62.394 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -55.867 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: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -731.355827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.355827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.273614 (E_RNA) where: Base-Base interactions energy: -496.704 where: short stacking energy: -216.682 Base-Backbone interact. energy: 7.529 local terms energy: -243.098295 where: bonds (distance) C4'-P energy: -57.008 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -55.938 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -46.852 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: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1133.135831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.135831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.258914 (E_RNA) where: Base-Base interactions energy: -773.034 where: short stacking energy: -337.331 Base-Backbone interact. energy: -2.298 local terms energy: -358.927438 where: bonds (distance) C4'-P energy: -61.448 bonds (distance) P-C4' energy: -65.193 flat angles C4'-P-C4' energy: -77.230 flat angles P-C4'-P energy: -58.678 tors. eta vs tors. theta energy: -96.379 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: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1080.736304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.736304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.770102 (E_RNA) where: Base-Base interactions energy: -737.993 where: short stacking energy: -335.486 Base-Backbone interact. energy: -1.672 local terms energy: -342.104182 where: bonds (distance) C4'-P energy: -53.564 bonds (distance) P-C4' energy: -63.481 flat angles C4'-P-C4' energy: -70.546 flat angles P-C4'-P energy: -59.163 tors. eta vs tors. theta energy: -95.350 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: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1060.950973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.950973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.166624 (E_RNA) where: Base-Base interactions energy: -737.987 where: short stacking energy: -318.287 Base-Backbone interact. energy: -0.652 local terms energy: -322.527305 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -62.863 flat angles C4'-P-C4' energy: -68.764 flat angles P-C4'-P energy: -46.859 tors. eta vs tors. theta energy: -96.102 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: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -986.740057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.740057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.694143 (E_RNA) where: Base-Base interactions energy: -676.751 where: short stacking energy: -287.344 Base-Backbone interact. energy: -2.215 local terms energy: -308.727305 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -60.909 flat angles C4'-P-C4' energy: -71.739 flat angles P-C4'-P energy: -45.719 tors. eta vs tors. theta energy: -84.312 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: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -900.283128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.283128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.904068 (E_RNA) where: Base-Base interactions energy: -597.494 where: short stacking energy: -277.490 Base-Backbone interact. energy: -0.302 local terms energy: -304.108704 where: bonds (distance) C4'-P energy: -67.175 bonds (distance) P-C4' energy: -59.238 flat angles C4'-P-C4' energy: -62.632 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -77.035 Dist. restrs. and SS energy: 1.621 (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: 113 Temperature: 1.150000 Total energy: -914.033150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.033150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.035803 (E_RNA) where: Base-Base interactions energy: -617.557 where: short stacking energy: -267.866 Base-Backbone interact. energy: -0.258 local terms energy: -297.220866 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -63.460 flat angles C4'-P-C4' energy: -67.978 flat angles P-C4'-P energy: -42.453 tors. eta vs tors. theta energy: -70.215 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: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -884.141718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.141718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.612356 (E_RNA) where: Base-Base interactions energy: -602.518 where: short stacking energy: -246.316 Base-Backbone interact. energy: -0.203 local terms energy: -285.891744 where: bonds (distance) C4'-P energy: -52.957 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -63.218 flat angles P-C4'-P energy: -43.191 tors. eta vs tors. theta energy: -76.478 Dist. restrs. and SS energy: 4.471 (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: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -808.584970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.584970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.596765 (E_RNA) where: Base-Base interactions energy: -542.073 where: short stacking energy: -221.565 Base-Backbone interact. energy: -0.908 local terms energy: -266.615751 where: bonds (distance) C4'-P energy: -64.732 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -51.149 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: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -787.204841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.204841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.271588 (E_RNA) where: Base-Base interactions energy: -518.421 where: short stacking energy: -215.829 Base-Backbone interact. energy: -2.556 local terms energy: -268.294522 where: bonds (distance) C4'-P energy: -60.367 bonds (distance) P-C4' energy: -57.354 flat angles C4'-P-C4' energy: -57.859 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -55.303 Dist. restrs. and SS energy: 2.067 (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: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -752.005222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.005222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.691897 (E_RNA) where: Base-Base interactions energy: -498.141 where: short stacking energy: -202.301 Base-Backbone interact. energy: -2.361 local terms energy: -253.189826 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -64.128 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -42.695 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1115.608533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.608533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.791409 (E_RNA) where: Base-Base interactions energy: -762.047 where: short stacking energy: -346.266 Base-Backbone interact. energy: -0.624 local terms energy: -354.120428 where: bonds (distance) C4'-P energy: -58.775 bonds (distance) P-C4' energy: -63.671 flat angles C4'-P-C4' energy: -75.150 flat angles P-C4'-P energy: -56.619 tors. eta vs tors. theta energy: -99.905 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: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1111.821453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.821453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.853767 (E_RNA) where: Base-Base interactions energy: -768.289 where: short stacking energy: -334.312 Base-Backbone interact. energy: 0.987 local terms energy: -345.551213 where: bonds (distance) C4'-P energy: -56.138 bonds (distance) P-C4' energy: -65.369 flat angles C4'-P-C4' energy: -74.175 flat angles P-C4'-P energy: -54.507 tors. eta vs tors. theta energy: -95.362 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: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1035.507744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.507744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.752262 (E_RNA) where: Base-Base interactions energy: -719.756 where: short stacking energy: -271.239 Base-Backbone interact. energy: -2.853 local terms energy: -314.142844 where: bonds (distance) C4'-P energy: -62.174 bonds (distance) P-C4' energy: -60.873 flat angles C4'-P-C4' energy: -70.186 flat angles P-C4'-P energy: -40.630 tors. eta vs tors. theta energy: -80.279 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: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1029.125191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.125191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.806341 (E_RNA) where: Base-Base interactions energy: -706.067 where: short stacking energy: -284.610 Base-Backbone interact. energy: -2.097 local terms energy: -321.641768 where: bonds (distance) C4'-P energy: -57.629 bonds (distance) P-C4' energy: -58.725 flat angles C4'-P-C4' energy: -72.445 flat angles P-C4'-P energy: -41.722 tors. eta vs tors. theta energy: -91.121 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: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -919.276385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.276385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.860369 (E_RNA) where: Base-Base interactions energy: -628.220 where: short stacking energy: -275.105 Base-Backbone interact. energy: -2.055 local terms energy: -289.585029 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -58.549 flat angles C4'-P-C4' energy: -70.140 flat angles P-C4'-P energy: -45.100 tors. eta vs tors. theta energy: -70.322 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: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -872.108184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.108184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.558067 (E_RNA) where: Base-Base interactions energy: -585.429 where: short stacking energy: -244.370 Base-Backbone interact. energy: 0.473 local terms energy: -289.602560 where: bonds (distance) C4'-P energy: -56.776 bonds (distance) P-C4' energy: -58.171 flat angles C4'-P-C4' energy: -71.527 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -63.081 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: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -889.029389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.029389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.763726 (E_RNA) where: Base-Base interactions energy: -613.783 where: short stacking energy: -265.649 Base-Backbone interact. energy: -0.865 local terms energy: -276.116300 where: bonds (distance) C4'-P energy: -55.546 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -63.118 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -71.145 Dist. restrs. and SS energy: 1.734 (S_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: -808.089072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.089072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.442616 (E_RNA) where: Base-Base interactions energy: -549.239 where: short stacking energy: -229.020 Base-Backbone interact. energy: 0.723 local terms energy: -264.926436 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -59.156 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -50.755 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -793.209748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.209748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.158674 (E_RNA) where: Base-Base interactions energy: -537.871 where: short stacking energy: -243.208 Base-Backbone interact. energy: -0.241 local terms energy: -256.046487 where: bonds (distance) C4'-P energy: -54.221 bonds (distance) P-C4' energy: -57.753 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -64.433 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: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -791.151058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.151058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.836607 (E_RNA) where: Base-Base interactions energy: -540.355 where: short stacking energy: -226.598 Base-Backbone interact. energy: -1.156 local terms energy: -250.326306 where: bonds (distance) C4'-P energy: -57.449 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -54.346 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -51.515 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: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1107.495324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.495324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.379115 (E_RNA) where: Base-Base interactions energy: -751.203 where: short stacking energy: -325.904 Base-Backbone interact. energy: -1.321 local terms energy: -355.855442 where: bonds (distance) C4'-P energy: -64.875 bonds (distance) P-C4' energy: -66.388 flat angles C4'-P-C4' energy: -70.944 flat angles P-C4'-P energy: -59.104 tors. eta vs tors. theta energy: -94.545 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: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1108.047165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.047165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.493942 (E_RNA) where: Base-Base interactions energy: -757.413 where: short stacking energy: -328.183 Base-Backbone interact. energy: 0.696 local terms energy: -351.777382 where: bonds (distance) C4'-P energy: -68.497 bonds (distance) P-C4' energy: -65.019 flat angles C4'-P-C4' energy: -68.965 flat angles P-C4'-P energy: -55.660 tors. eta vs tors. theta energy: -93.637 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: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1058.642958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.642958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.563700 (E_RNA) where: Base-Base interactions energy: -741.572 where: short stacking energy: -307.182 Base-Backbone interact. energy: -0.284 local terms energy: -317.707619 where: bonds (distance) C4'-P energy: -56.146 bonds (distance) P-C4' energy: -61.272 flat angles C4'-P-C4' energy: -62.974 flat angles P-C4'-P energy: -47.818 tors. eta vs tors. theta energy: -89.498 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: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1031.594408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.594408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.428115 (E_RNA) where: Base-Base interactions energy: -712.220 where: short stacking energy: -302.695 Base-Backbone interact. energy: -0.829 local terms energy: -320.379587 where: bonds (distance) C4'-P energy: -60.865 bonds (distance) P-C4' energy: -60.410 flat angles C4'-P-C4' energy: -67.193 flat angles P-C4'-P energy: -47.102 tors. eta vs tors. theta energy: -84.810 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: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -924.858670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.858670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.924628 (E_RNA) where: Base-Base interactions energy: -611.294 where: short stacking energy: -263.908 Base-Backbone interact. energy: -0.724 local terms energy: -313.906651 where: bonds (distance) C4'-P energy: -65.016 bonds (distance) P-C4' energy: -62.752 flat angles C4'-P-C4' energy: -60.942 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -82.050 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: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -872.028904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.028904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.716494 (E_RNA) where: Base-Base interactions energy: -599.852 where: short stacking energy: -262.218 Base-Backbone interact. energy: -1.364 local terms energy: -271.500190 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -78.957 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: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -869.954559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.954559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.180607 (E_RNA) where: Base-Base interactions energy: -596.751 where: short stacking energy: -259.742 Base-Backbone interact. energy: -0.716 local terms energy: -273.713633 where: bonds (distance) C4'-P energy: -58.196 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -68.754 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: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -796.433584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.433584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.247547 (E_RNA) where: Base-Base interactions energy: -540.616 where: short stacking energy: -229.472 Base-Backbone interact. energy: 3.842 local terms energy: -260.473186 where: bonds (distance) C4'-P energy: -53.383 bonds (distance) P-C4' energy: -60.009 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -58.821 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: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -789.947842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.947842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.140545 (E_RNA) where: Base-Base interactions energy: -525.620 where: short stacking energy: -236.363 Base-Backbone interact. energy: 2.127 local terms energy: -268.647130 where: bonds (distance) C4'-P energy: -52.129 bonds (distance) P-C4' energy: -58.484 flat angles C4'-P-C4' energy: -60.822 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -62.642 Dist. restrs. and SS energy: 2.193 (S_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: 115 Temperature: 1.350000 Total energy: -770.414855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.414855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.910073 (E_RNA) where: Base-Base interactions energy: -540.997 where: short stacking energy: -224.056 Base-Backbone interact. energy: -0.341 local terms energy: -229.572399 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -42.134 tors. eta vs tors. theta energy: -54.964 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: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1130.197089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.197089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.637751 (E_RNA) where: Base-Base interactions energy: -785.119 where: short stacking energy: -337.968 Base-Backbone interact. energy: -2.625 local terms energy: -342.893479 where: bonds (distance) C4'-P energy: -62.620 bonds (distance) P-C4' energy: -63.646 flat angles C4'-P-C4' energy: -67.418 flat angles P-C4'-P energy: -44.706 tors. eta vs tors. theta energy: -104.504 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1093.876085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.876085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.247059 (E_RNA) where: Base-Base interactions energy: -749.907 where: short stacking energy: -337.630 Base-Backbone interact. energy: -0.669 local terms energy: -343.670360 where: bonds (distance) C4'-P energy: -60.543 bonds (distance) P-C4' energy: -63.547 flat angles C4'-P-C4' energy: -74.634 flat angles P-C4'-P energy: -42.390 tors. eta vs tors. theta energy: -102.557 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: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1054.654916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.654916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.496993 (E_RNA) where: Base-Base interactions energy: -713.938 where: short stacking energy: -316.963 Base-Backbone interact. energy: -0.523 local terms energy: -341.035950 where: bonds (distance) C4'-P energy: -65.152 bonds (distance) P-C4' energy: -62.671 flat angles C4'-P-C4' energy: -66.667 flat angles P-C4'-P energy: -47.285 tors. eta vs tors. theta energy: -99.261 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: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1030.974255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.974255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.873007 (E_RNA) where: Base-Base interactions energy: -712.054 where: short stacking energy: -302.106 Base-Backbone interact. energy: -1.359 local terms energy: -318.459488 where: bonds (distance) C4'-P energy: -64.642 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -74.939 flat angles P-C4'-P energy: -48.437 tors. eta vs tors. theta energy: -88.941 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -910.634984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.634984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.146906 (E_RNA) where: Base-Base interactions energy: -617.174 where: short stacking energy: -271.335 Base-Backbone interact. energy: 0.169 local terms energy: -294.141345 where: bonds (distance) C4'-P energy: -59.123 bonds (distance) P-C4' energy: -59.508 flat angles C4'-P-C4' energy: -72.759 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -69.751 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: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -872.072000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.072000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.113769 (E_RNA) where: Base-Base interactions energy: -585.913 where: short stacking energy: -239.967 Base-Backbone interact. energy: -0.714 local terms energy: -286.487334 where: bonds (distance) C4'-P energy: -56.787 bonds (distance) P-C4' energy: -59.794 flat angles C4'-P-C4' energy: -71.400 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -58.624 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: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -836.843419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.843419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.117037 (E_RNA) where: Base-Base interactions energy: -562.169 where: short stacking energy: -236.305 Base-Backbone interact. energy: -1.585 local terms energy: -274.362904 where: bonds (distance) C4'-P energy: -62.221 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -62.199 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: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -827.973204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.973204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.357797 (E_RNA) where: Base-Base interactions energy: -570.765 where: short stacking energy: -253.070 Base-Backbone interact. energy: -0.402 local terms energy: -258.190806 where: bonds (distance) C4'-P energy: -54.222 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -61.317 flat angles P-C4'-P energy: -37.582 tors. eta vs tors. theta energy: -61.448 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: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -815.584100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.584100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.971205 (E_RNA) where: Base-Base interactions energy: -557.635 where: short stacking energy: -246.076 Base-Backbone interact. energy: -0.713 local terms energy: -258.623243 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -54.909 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -66.755 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: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -758.163072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.163072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.633369 (E_RNA) where: Base-Base interactions energy: -518.884 where: short stacking energy: -216.586 Base-Backbone interact. energy: -1.209 local terms energy: -240.540317 where: bonds (distance) C4'-P energy: -56.246 bonds (distance) P-C4' energy: -58.567 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -52.593 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: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1141.753360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.753360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.586211 (E_RNA) where: Base-Base interactions energy: -788.740 where: short stacking energy: -336.201 Base-Backbone interact. energy: -1.352 local terms energy: -352.493858 where: bonds (distance) C4'-P energy: -61.456 bonds (distance) P-C4' energy: -67.232 flat angles C4'-P-C4' energy: -72.837 flat angles P-C4'-P energy: -47.360 tors. eta vs tors. theta energy: -103.609 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: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1082.357760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.357760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.828063 (E_RNA) where: Base-Base interactions energy: -727.260 where: short stacking energy: -321.297 Base-Backbone interact. energy: -1.447 local terms energy: -354.121606 where: bonds (distance) C4'-P energy: -66.012 bonds (distance) P-C4' energy: -58.698 flat angles C4'-P-C4' energy: -78.138 flat angles P-C4'-P energy: -51.774 tors. eta vs tors. theta energy: -99.500 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: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1043.167593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.167593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.217479 (E_RNA) where: Base-Base interactions energy: -721.776 where: short stacking energy: -298.882 Base-Backbone interact. energy: -1.799 local terms energy: -320.642997 where: bonds (distance) C4'-P energy: -56.230 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -73.354 flat angles P-C4'-P energy: -47.655 tors. eta vs tors. theta energy: -90.770 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: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1028.820678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.820678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.936099 (E_RNA) where: Base-Base interactions energy: -690.862 where: short stacking energy: -299.783 Base-Backbone interact. energy: -0.800 local terms energy: -338.274427 where: bonds (distance) C4'-P energy: -71.073 bonds (distance) P-C4' energy: -62.739 flat angles C4'-P-C4' energy: -68.030 flat angles P-C4'-P energy: -47.319 tors. eta vs tors. theta energy: -89.114 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -907.341913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.341913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.859420 (E_RNA) where: Base-Base interactions energy: -601.051 where: short stacking energy: -260.388 Base-Backbone interact. energy: -0.527 local terms energy: -307.281060 where: bonds (distance) C4'-P energy: -61.427 bonds (distance) P-C4' energy: -61.739 flat angles C4'-P-C4' energy: -59.859 flat angles P-C4'-P energy: -48.023 tors. eta vs tors. theta energy: -76.232 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: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -874.974282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.974282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.623503 (E_RNA) where: Base-Base interactions energy: -592.593 where: short stacking energy: -254.489 Base-Backbone interact. energy: -1.501 local terms energy: -281.529029 where: bonds (distance) C4'-P energy: -52.991 bonds (distance) P-C4' energy: -61.055 flat angles C4'-P-C4' energy: -66.205 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -65.718 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -819.754965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.754965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.663011 (E_RNA) where: Base-Base interactions energy: -557.418 where: short stacking energy: -245.043 Base-Backbone interact. energy: -0.590 local terms energy: -263.655091 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -56.104 flat angles C4'-P-C4' energy: -58.260 flat angles P-C4'-P energy: -48.257 tors. eta vs tors. theta energy: -54.057 Dist. restrs. and SS energy: 1.908 (S_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: -832.505665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.505665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.912011 (E_RNA) where: Base-Base interactions energy: -562.841 where: short stacking energy: -239.772 Base-Backbone interact. energy: 0.246 local terms energy: -272.317276 where: bonds (distance) C4'-P energy: -61.379 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -60.043 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -69.306 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. 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: -791.658614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.658614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.028348 (E_RNA) where: Base-Base interactions energy: -543.845 where: short stacking energy: -233.555 Base-Backbone interact. energy: -1.541 local terms energy: -247.641582 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -54.588 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: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -740.046326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.046326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.984603 (E_RNA) where: Base-Base interactions energy: -528.062 where: short stacking energy: -220.939 Base-Backbone interact. energy: -0.881 local terms energy: -213.042191 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -45.563 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: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1130.906619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.906619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.400825 (E_RNA) where: Base-Base interactions energy: -778.869 where: short stacking energy: -330.532 Base-Backbone interact. energy: -0.995 local terms energy: -351.536250 where: bonds (distance) C4'-P energy: -61.015 bonds (distance) P-C4' energy: -67.724 flat angles C4'-P-C4' energy: -76.511 flat angles P-C4'-P energy: -50.158 tors. eta vs tors. theta energy: -96.128 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1077.787239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.787239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.272960 (E_RNA) where: Base-Base interactions energy: -731.040 where: short stacking energy: -324.734 Base-Backbone interact. energy: -2.179 local terms energy: -345.054429 where: bonds (distance) C4'-P energy: -60.639 bonds (distance) P-C4' energy: -61.655 flat angles C4'-P-C4' energy: -67.335 flat angles P-C4'-P energy: -57.047 tors. eta vs tors. theta energy: -98.378 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: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1068.075089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.075089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.394547 (E_RNA) where: Base-Base interactions energy: -729.989 where: short stacking energy: -324.894 Base-Backbone interact. energy: -0.233 local terms energy: -339.172088 where: bonds (distance) C4'-P energy: -53.730 bonds (distance) P-C4' energy: -67.762 flat angles C4'-P-C4' energy: -70.210 flat angles P-C4'-P energy: -50.124 tors. eta vs tors. theta energy: -97.345 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: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1012.933814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.933814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.625268 (E_RNA) where: Base-Base interactions energy: -691.952 where: short stacking energy: -306.933 Base-Backbone interact. energy: -1.227 local terms energy: -320.446418 where: bonds (distance) C4'-P energy: -56.901 bonds (distance) P-C4' energy: -57.237 flat angles C4'-P-C4' energy: -68.052 flat angles P-C4'-P energy: -49.973 tors. eta vs tors. theta energy: -88.283 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: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -898.714490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.714490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.908200 (E_RNA) where: Base-Base interactions energy: -604.232 where: short stacking energy: -258.471 Base-Backbone interact. energy: 1.493 local terms energy: -297.168279 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -71.799 flat angles P-C4'-P energy: -48.938 tors. eta vs tors. theta energy: -73.056 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: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -894.057947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.057947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.233810 (E_RNA) where: Base-Base interactions energy: -604.139 where: short stacking energy: -270.073 Base-Backbone interact. energy: 1.119 local terms energy: -294.214075 where: bonds (distance) C4'-P energy: -57.609 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -62.378 flat angles P-C4'-P energy: -40.983 tors. eta vs tors. theta energy: -81.897 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: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -883.312209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.312209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.934851 (E_RNA) where: Base-Base interactions energy: -608.520 where: short stacking energy: -268.977 Base-Backbone interact. energy: -0.196 local terms energy: -275.218386 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -64.022 flat angles C4'-P-C4' energy: -58.493 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -71.171 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: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -824.314633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.314633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.887905 (E_RNA) where: Base-Base interactions energy: -569.193 where: short stacking energy: -233.564 Base-Backbone interact. energy: -1.330 local terms energy: -254.365116 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -56.786 flat angles C4'-P-C4' energy: -60.200 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -58.296 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: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -788.715286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.715286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.198203 (E_RNA) where: Base-Base interactions energy: -531.195 where: short stacking energy: -227.341 Base-Backbone interact. energy: -0.120 local terms energy: -257.883444 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -52.975 flat angles C4'-P-C4' energy: -60.649 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -65.016 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: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -755.510524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.510524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.795949 (E_RNA) where: Base-Base interactions energy: -505.299 where: short stacking energy: -233.390 Base-Backbone interact. energy: -0.198 local terms energy: -254.299363 where: bonds (distance) C4'-P energy: -55.484 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -58.438 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1106.962997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.962997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.031334 (E_RNA) where: Base-Base interactions energy: -770.805 where: short stacking energy: -325.433 Base-Backbone interact. energy: 0.621 local terms energy: -337.847400 where: bonds (distance) C4'-P energy: -56.840 bonds (distance) P-C4' energy: -62.212 flat angles C4'-P-C4' energy: -80.150 flat angles P-C4'-P energy: -47.564 tors. eta vs tors. theta energy: -91.082 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1073.240245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.240245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.395099 (E_RNA) where: Base-Base interactions energy: -741.504 where: short stacking energy: -317.191 Base-Backbone interact. energy: -2.006 local terms energy: -330.884656 where: bonds (distance) C4'-P energy: -61.314 bonds (distance) P-C4' energy: -67.608 flat angles C4'-P-C4' energy: -62.331 flat angles P-C4'-P energy: -46.668 tors. eta vs tors. theta energy: -92.963 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: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1039.016588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.016588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.752108 (E_RNA) where: Base-Base interactions energy: -709.114 where: short stacking energy: -305.230 Base-Backbone interact. energy: -2.621 local terms energy: -328.017492 where: bonds (distance) C4'-P energy: -57.821 bonds (distance) P-C4' energy: -56.431 flat angles C4'-P-C4' energy: -72.959 flat angles P-C4'-P energy: -47.162 tors. eta vs tors. theta energy: -93.645 Dist. restrs. and SS energy: 0.736 (S_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: 119 Temperature: 1.050000 Total energy: -1043.724756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.724756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.945609 (E_RNA) where: Base-Base interactions energy: -720.424 where: short stacking energy: -316.234 Base-Backbone interact. energy: 0.641 local terms energy: -324.162307 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -67.364 flat angles C4'-P-C4' energy: -72.040 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -95.159 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: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -911.054249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.054249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.532955 (E_RNA) where: Base-Base interactions energy: -624.962 where: short stacking energy: -265.800 Base-Backbone interact. energy: 5.815 local terms energy: -293.385119 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -58.358 flat angles C4'-P-C4' energy: -70.195 flat angles P-C4'-P energy: -45.660 tors. eta vs tors. theta energy: -75.171 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: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -899.037653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.037653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.552870 (E_RNA) where: Base-Base interactions energy: -615.834 where: short stacking energy: -276.848 Base-Backbone interact. energy: -1.250 local terms energy: -282.468945 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -55.112 flat angles C4'-P-C4' energy: -61.668 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -74.856 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: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -862.034089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.034089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.310398 (E_RNA) where: Base-Base interactions energy: -590.509 where: short stacking energy: -251.482 Base-Backbone interact. energy: 0.674 local terms energy: -273.475360 where: bonds (distance) C4'-P energy: -54.470 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -65.450 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -72.048 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: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -803.947342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.947342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.303989 (E_RNA) where: Base-Base interactions energy: -550.492 where: short stacking energy: -244.095 Base-Backbone interact. energy: -0.112 local terms energy: -254.699727 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -60.835 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -66.898 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: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -770.019545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.019545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.959158 (E_RNA) where: Base-Base interactions energy: -520.272 where: short stacking energy: -229.211 Base-Backbone interact. energy: -0.642 local terms energy: -250.045348 where: bonds (distance) C4'-P energy: -53.506 bonds (distance) P-C4' energy: -52.256 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -58.969 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: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -762.145555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.145555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.773732 (E_RNA) where: Base-Base interactions energy: -520.766 where: short stacking energy: -216.414 Base-Backbone interact. energy: -0.048 local terms energy: -242.960006 where: bonds (distance) C4'-P energy: -51.923 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -58.076 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -50.686 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: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1127.760067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.760067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.627820 (E_RNA) where: Base-Base interactions energy: -771.378 where: short stacking energy: -338.156 Base-Backbone interact. energy: -4.265 local terms energy: -352.983992 where: bonds (distance) C4'-P energy: -68.114 bonds (distance) P-C4' energy: -57.146 flat angles C4'-P-C4' energy: -75.444 flat angles P-C4'-P energy: -52.050 tors. eta vs tors. theta energy: -100.230 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1087.987909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.987909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.281457 (E_RNA) where: Base-Base interactions energy: -747.589 where: short stacking energy: -342.083 Base-Backbone interact. energy: -0.937 local terms energy: -339.755528 where: bonds (distance) C4'-P energy: -57.931 bonds (distance) P-C4' energy: -66.208 flat angles C4'-P-C4' energy: -74.917 flat angles P-C4'-P energy: -45.031 tors. eta vs tors. theta energy: -95.669 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: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1030.612366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.612366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.632084 (E_RNA) where: Base-Base interactions energy: -691.934 where: short stacking energy: -314.726 Base-Backbone interact. energy: -1.136 local terms energy: -338.561980 where: bonds (distance) C4'-P energy: -58.455 bonds (distance) P-C4' energy: -59.451 flat angles C4'-P-C4' energy: -75.692 flat angles P-C4'-P energy: -50.502 tors. eta vs tors. theta energy: -94.462 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: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -990.950238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.950238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.723912 (E_RNA) where: Base-Base interactions energy: -684.507 where: short stacking energy: -298.799 Base-Backbone interact. energy: -2.103 local terms energy: -305.113763 where: bonds (distance) C4'-P energy: -54.637 bonds (distance) P-C4' energy: -69.268 flat angles C4'-P-C4' energy: -63.976 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -80.843 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: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -905.220091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.220091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.977507 (E_RNA) where: Base-Base interactions energy: -621.844 where: short stacking energy: -248.362 Base-Backbone interact. energy: -0.517 local terms energy: -283.617177 where: bonds (distance) C4'-P energy: -60.808 bonds (distance) P-C4' energy: -62.631 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -46.498 tors. eta vs tors. theta energy: -52.780 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: 120 Temperature: 1.150000 Total energy: -878.760395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.760395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.357611 (E_RNA) where: Base-Base interactions energy: -581.646 where: short stacking energy: -262.086 Base-Backbone interact. energy: -0.489 local terms energy: -298.222984 where: bonds (distance) C4'-P energy: -59.028 bonds (distance) P-C4' energy: -57.507 flat angles C4'-P-C4' energy: -68.060 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -80.097 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -855.033801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.033801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.751414 (E_RNA) where: Base-Base interactions energy: -581.552 where: short stacking energy: -247.662 Base-Backbone interact. energy: -1.444 local terms energy: -273.755097 where: bonds (distance) C4'-P energy: -56.586 bonds (distance) P-C4' energy: -55.465 flat angles C4'-P-C4' energy: -67.319 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -62.384 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: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -802.478005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.478005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.658222 (E_RNA) where: Base-Base interactions energy: -532.895 where: short stacking energy: -234.983 Base-Backbone interact. energy: 0.777 local terms energy: -275.540038 where: bonds (distance) C4'-P energy: -58.009 bonds (distance) P-C4' energy: -60.379 flat angles C4'-P-C4' energy: -64.469 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -62.642 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. 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: -761.632560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.632560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.245159 (E_RNA) where: Base-Base interactions energy: -516.652 where: short stacking energy: -222.397 Base-Backbone interact. energy: 1.702 local terms energy: -248.295014 where: bonds (distance) C4'-P energy: -51.110 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -62.138 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -781.878774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.878774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.921578 (E_RNA) where: Base-Base interactions energy: -532.440 where: short stacking energy: -228.005 Base-Backbone interact. energy: 2.100 local terms energy: -252.581089 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -59.572 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -55.495 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: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1143.925693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.925693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.515947 (E_RNA) where: Base-Base interactions energy: -783.444 where: short stacking energy: -353.386 Base-Backbone interact. energy: -2.243 local terms energy: -358.829023 where: bonds (distance) C4'-P energy: -62.941 bonds (distance) P-C4' energy: -64.943 flat angles C4'-P-C4' energy: -76.271 flat angles P-C4'-P energy: -52.151 tors. eta vs tors. theta energy: -102.523 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: 121 Temperature: 0.950000 Total energy: -1099.994607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.994607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.406570 (E_RNA) where: Base-Base interactions energy: -744.012 where: short stacking energy: -324.350 Base-Backbone interact. energy: -0.456 local terms energy: -355.938833 where: bonds (distance) C4'-P energy: -61.974 bonds (distance) P-C4' energy: -63.845 flat angles C4'-P-C4' energy: -79.424 flat angles P-C4'-P energy: -51.075 tors. eta vs tors. theta energy: -99.621 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: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1039.160301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.160301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.655444 (E_RNA) where: Base-Base interactions energy: -716.444 where: short stacking energy: -310.251 Base-Backbone interact. energy: -1.520 local terms energy: -321.691400 where: bonds (distance) C4'-P energy: -58.504 bonds (distance) P-C4' energy: -57.875 flat angles C4'-P-C4' energy: -74.846 flat angles P-C4'-P energy: -48.252 tors. eta vs tors. theta energy: -82.215 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: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -977.383029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.383029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.498565 (E_RNA) where: Base-Base interactions energy: -658.307 where: short stacking energy: -253.756 Base-Backbone interact. energy: -1.022 local terms energy: -319.169575 where: bonds (distance) C4'-P energy: -63.814 bonds (distance) P-C4' energy: -66.839 flat angles C4'-P-C4' energy: -63.794 flat angles P-C4'-P energy: -48.428 tors. eta vs tors. theta energy: -76.294 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: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -941.065563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.065563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.762058 (E_RNA) where: Base-Base interactions energy: -638.502 where: short stacking energy: -269.597 Base-Backbone interact. energy: -0.242 local terms energy: -303.017942 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -64.192 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -50.559 tors. eta vs tors. theta energy: -78.977 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: 121 Temperature: 1.150000 Total energy: -862.462410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.462410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.907599 (E_RNA) where: Base-Base interactions energy: -576.582 where: short stacking energy: -245.704 Base-Backbone interact. energy: 0.768 local terms energy: -287.093535 where: bonds (distance) C4'-P energy: -57.481 bonds (distance) P-C4' energy: -57.217 flat angles C4'-P-C4' energy: -64.016 flat angles P-C4'-P energy: -42.035 tors. eta vs tors. theta energy: -66.344 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: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -853.339980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.339980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.214836 (E_RNA) where: Base-Base interactions energy: -577.382 where: short stacking energy: -251.402 Base-Backbone interact. energy: -1.535 local terms energy: -275.297400 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -62.281 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -42.324 tors. eta vs tors. theta energy: -63.487 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -849.026931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.026931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.071624 (E_RNA) where: Base-Base interactions energy: -572.883 where: short stacking energy: -242.600 Base-Backbone interact. energy: 0.687 local terms energy: -277.875495 where: bonds (distance) C4'-P energy: -58.034 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -64.936 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -67.682 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: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -807.969934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.969934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.723126 (E_RNA) where: Base-Base interactions energy: -525.286 where: short stacking energy: -211.809 Base-Backbone interact. energy: -0.335 local terms energy: -283.101778 where: bonds (distance) C4'-P energy: -61.112 bonds (distance) P-C4' energy: -58.183 flat angles C4'-P-C4' energy: -70.511 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -57.406 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: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -759.945741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.945741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.633476 (E_RNA) where: Base-Base interactions energy: -529.331 where: short stacking energy: -227.142 Base-Backbone interact. energy: -1.058 local terms energy: -230.244912 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -56.461 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: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1109.491153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.491153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.839136 (E_RNA) where: Base-Base interactions energy: -743.494 where: short stacking energy: -327.101 Base-Backbone interact. energy: -2.258 local terms energy: -364.087516 where: bonds (distance) C4'-P energy: -65.246 bonds (distance) P-C4' energy: -65.468 flat angles C4'-P-C4' energy: -73.442 flat angles P-C4'-P energy: -58.742 tors. eta vs tors. theta energy: -101.190 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: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1085.471251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.471251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.159285 (E_RNA) where: Base-Base interactions energy: -744.609 where: short stacking energy: -324.538 Base-Backbone interact. energy: -1.648 local terms energy: -339.901930 where: bonds (distance) C4'-P energy: -62.637 bonds (distance) P-C4' energy: -56.493 flat angles C4'-P-C4' energy: -71.039 flat angles P-C4'-P energy: -51.287 tors. eta vs tors. theta energy: -98.447 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: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1067.762882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.762882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.647694 (E_RNA) where: Base-Base interactions energy: -717.817 where: short stacking energy: -324.877 Base-Backbone interact. energy: -3.085 local terms energy: -347.745604 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -64.830 flat angles C4'-P-C4' energy: -75.078 flat angles P-C4'-P energy: -59.291 tors. eta vs tors. theta energy: -99.358 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: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -968.514185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.514185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.427585 (E_RNA) where: Base-Base interactions energy: -677.190 where: short stacking energy: -277.161 Base-Backbone interact. energy: -0.596 local terms energy: -291.641489 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -58.188 flat angles C4'-P-C4' energy: -63.211 flat angles P-C4'-P energy: -46.736 tors. eta vs tors. theta energy: -74.878 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: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -952.141823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.141823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.606937 (E_RNA) where: Base-Base interactions energy: -647.352 where: short stacking energy: -276.196 Base-Backbone interact. energy: -0.326 local terms energy: -307.928874 where: bonds (distance) C4'-P energy: -60.299 bonds (distance) P-C4' energy: -61.839 flat angles C4'-P-C4' energy: -68.358 flat angles P-C4'-P energy: -45.586 tors. eta vs tors. theta energy: -71.847 Dist. restrs. and SS energy: 3.465 (S_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: 122 Temperature: 1.150000 Total energy: -887.670544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.670544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.912626 (E_RNA) where: Base-Base interactions energy: -579.173 where: short stacking energy: -259.643 Base-Backbone interact. energy: -1.310 local terms energy: -308.430578 where: bonds (distance) C4'-P energy: -67.570 bonds (distance) P-C4' energy: -66.752 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -42.723 tors. eta vs tors. theta energy: -71.683 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: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -887.946612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.946612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.668539 (E_RNA) where: Base-Base interactions energy: -630.162 where: short stacking energy: -260.934 Base-Backbone interact. energy: 1.345 local terms energy: -261.850910 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -56.976 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -80.481 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -819.911776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.911776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.770342 (E_RNA) where: Base-Base interactions energy: -553.936 where: short stacking energy: -244.587 Base-Backbone interact. energy: 0.243 local terms energy: -267.076778 where: bonds (distance) C4'-P energy: -59.586 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -65.912 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -63.637 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: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -835.825376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.825376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.697643 (E_RNA) where: Base-Base interactions energy: -572.630 where: short stacking energy: -248.538 Base-Backbone interact. energy: -0.363 local terms energy: -263.705038 where: bonds (distance) C4'-P energy: -58.630 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -59.960 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -67.349 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: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -786.783952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.783952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.844933 (E_RNA) where: Base-Base interactions energy: -539.517 where: short stacking energy: -226.230 Base-Backbone interact. energy: -0.561 local terms energy: -247.766785 where: bonds (distance) C4'-P energy: -55.251 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -57.394 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: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1115.350898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.350898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.119049 (E_RNA) where: Base-Base interactions energy: -755.216 where: short stacking energy: -343.517 Base-Backbone interact. energy: -1.985 local terms energy: -358.918393 where: bonds (distance) C4'-P energy: -72.372 bonds (distance) P-C4' energy: -67.408 flat angles C4'-P-C4' energy: -69.526 flat angles P-C4'-P energy: -48.848 tors. eta vs tors. theta energy: -100.765 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: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1100.232101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.232101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.946222 (E_RNA) where: Base-Base interactions energy: -753.825 where: short stacking energy: -324.041 Base-Backbone interact. energy: -0.002 local terms energy: -347.119480 where: bonds (distance) C4'-P energy: -61.140 bonds (distance) P-C4' energy: -67.373 flat angles C4'-P-C4' energy: -70.506 flat angles P-C4'-P energy: -51.988 tors. eta vs tors. theta energy: -96.113 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: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1063.480281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.480281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.631978 (E_RNA) where: Base-Base interactions energy: -721.832 where: short stacking energy: -312.876 Base-Backbone interact. energy: -0.109 local terms energy: -341.690492 where: bonds (distance) C4'-P energy: -54.986 bonds (distance) P-C4' energy: -67.257 flat angles C4'-P-C4' energy: -70.272 flat angles P-C4'-P energy: -53.095 tors. eta vs tors. theta energy: -96.081 Dist. restrs. and SS energy: 0.152 (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: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -974.945344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.945344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.199318 (E_RNA) where: Base-Base interactions energy: -667.729 where: short stacking energy: -297.782 Base-Backbone interact. energy: 1.925 local terms energy: -312.394717 where: bonds (distance) C4'-P energy: -57.563 bonds (distance) P-C4' energy: -56.327 flat angles C4'-P-C4' energy: -73.302 flat angles P-C4'-P energy: -49.632 tors. eta vs tors. theta energy: -75.570 Dist. restrs. and SS energy: 3.254 (S_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: 123 Temperature: 1.100000 Total energy: -970.445426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.445426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.165467 (E_RNA) where: Base-Base interactions energy: -670.617 where: short stacking energy: -285.859 Base-Backbone interact. energy: -1.837 local terms energy: -298.712177 where: bonds (distance) C4'-P energy: -57.709 bonds (distance) P-C4' energy: -59.425 flat angles C4'-P-C4' energy: -62.455 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -79.919 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: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -916.671692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.671692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.494260 (E_RNA) where: Base-Base interactions energy: -617.627 where: short stacking energy: -257.742 Base-Backbone interact. energy: -0.838 local terms energy: -299.029051 where: bonds (distance) C4'-P energy: -49.392 bonds (distance) P-C4' energy: -66.795 flat angles C4'-P-C4' energy: -70.484 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -73.849 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -853.546107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.546107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.153342 (E_RNA) where: Base-Base interactions energy: -590.089 where: short stacking energy: -250.610 Base-Backbone interact. energy: -1.580 local terms energy: -262.484410 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -65.176 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -64.614 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: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -792.246614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.246614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.654975 (E_RNA) where: Base-Base interactions energy: -547.203 where: short stacking energy: -243.470 Base-Backbone interact. energy: -0.614 local terms energy: -244.837992 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -56.681 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -62.684 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: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -813.236801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.236801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.122987 (E_RNA) where: Base-Base interactions energy: -545.377 where: short stacking energy: -236.891 Base-Backbone interact. energy: -0.535 local terms energy: -268.211376 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -62.863 flat angles C4'-P-C4' energy: -66.054 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -57.826 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: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -740.546630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.546630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.406838 (E_RNA) where: Base-Base interactions energy: -503.659 where: short stacking energy: -211.047 Base-Backbone interact. energy: 0.712 local terms energy: -239.459600 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1116.613797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.613797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.110589 (E_RNA) where: Base-Base interactions energy: -766.006 where: short stacking energy: -334.001 Base-Backbone interact. energy: -1.198 local terms energy: -349.906641 where: bonds (distance) C4'-P energy: -67.473 bonds (distance) P-C4' energy: -66.477 flat angles C4'-P-C4' energy: -69.779 flat angles P-C4'-P energy: -48.638 tors. eta vs tors. theta energy: -97.540 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: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1091.529449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.529449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.313698 (E_RNA) where: Base-Base interactions energy: -741.584 where: short stacking energy: -318.017 Base-Backbone interact. energy: -0.086 local terms energy: -350.644326 where: bonds (distance) C4'-P energy: -58.462 bonds (distance) P-C4' energy: -74.193 flat angles C4'-P-C4' energy: -66.530 flat angles P-C4'-P energy: -48.231 tors. eta vs tors. theta energy: -103.229 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: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1063.818899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.818899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.163214 (E_RNA) where: Base-Base interactions energy: -735.272 where: short stacking energy: -319.318 Base-Backbone interact. energy: -0.294 local terms energy: -328.596996 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -65.520 flat angles C4'-P-C4' energy: -66.131 flat angles P-C4'-P energy: -50.762 tors. eta vs tors. theta energy: -95.080 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: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -968.939923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.939923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.807851 (E_RNA) where: Base-Base interactions energy: -656.245 where: short stacking energy: -302.574 Base-Backbone interact. energy: -0.794 local terms energy: -315.768617 where: bonds (distance) C4'-P energy: -67.796 bonds (distance) P-C4' energy: -59.235 flat angles C4'-P-C4' energy: -61.154 flat angles P-C4'-P energy: -47.066 tors. eta vs tors. theta energy: -80.517 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: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -967.769285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.769285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.425921 (E_RNA) where: Base-Base interactions energy: -664.493 where: short stacking energy: -289.398 Base-Backbone interact. energy: 3.816 local terms energy: -307.748861 where: bonds (distance) C4'-P energy: -58.602 bonds (distance) P-C4' energy: -53.365 flat angles C4'-P-C4' energy: -65.837 flat angles P-C4'-P energy: -49.513 tors. eta vs tors. theta energy: -80.432 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: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -900.094336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.094336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.647276 (E_RNA) where: Base-Base interactions energy: -599.070 where: short stacking energy: -265.344 Base-Backbone interact. energy: -0.153 local terms energy: -301.423629 where: bonds (distance) C4'-P energy: -63.194 bonds (distance) P-C4' energy: -60.804 flat angles C4'-P-C4' energy: -61.591 flat angles P-C4'-P energy: -42.339 tors. eta vs tors. theta energy: -73.496 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: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -859.073004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.073004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.229114 (E_RNA) where: Base-Base interactions energy: -589.492 where: short stacking energy: -276.301 Base-Backbone interact. energy: -0.545 local terms energy: -270.192901 where: bonds (distance) C4'-P energy: -53.865 bonds (distance) P-C4' energy: -61.092 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -67.586 Dist. restrs. and SS energy: 1.156 (S_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: 124 Temperature: 1.250000 Total energy: -823.404920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.404920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.390780 (E_RNA) where: Base-Base interactions energy: -546.833 where: short stacking energy: -241.225 Base-Backbone interact. energy: -1.789 local terms energy: -275.768551 where: bonds (distance) C4'-P energy: -54.777 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -66.917 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -66.155 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: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -788.681729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.681729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.589697 (E_RNA) where: Base-Base interactions energy: -544.402 where: short stacking energy: -228.353 Base-Backbone interact. energy: -0.334 local terms energy: -244.853105 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -56.993 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -64.328 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: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -792.675067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.675067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.913400 (E_RNA) where: Base-Base interactions energy: -536.012 where: short stacking energy: -243.482 Base-Backbone interact. energy: 3.687 local terms energy: -261.588347 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -59.221 flat angles C4'-P-C4' energy: -56.075 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -63.125 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1118.408464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.408464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.820808 (E_RNA) where: Base-Base interactions energy: -766.679 where: short stacking energy: -348.406 Base-Backbone interact. energy: -0.417 local terms energy: -351.725191 where: bonds (distance) C4'-P energy: -63.845 bonds (distance) P-C4' energy: -66.519 flat angles C4'-P-C4' energy: -76.146 flat angles P-C4'-P energy: -45.460 tors. eta vs tors. theta energy: -99.755 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: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1082.465089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.465089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.164861 (E_RNA) where: Base-Base interactions energy: -721.963 where: short stacking energy: -309.546 Base-Backbone interact. energy: -1.565 local terms energy: -359.636721 where: bonds (distance) C4'-P energy: -66.528 bonds (distance) P-C4' energy: -63.560 flat angles C4'-P-C4' energy: -75.760 flat angles P-C4'-P energy: -52.537 tors. eta vs tors. theta energy: -101.251 Dist. restrs. and SS energy: 0.700 (S_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: 125 Temperature: 1.000000 Total energy: -1090.285841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.285841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.784881 (E_RNA) where: Base-Base interactions energy: -761.802 where: short stacking energy: -330.731 Base-Backbone interact. energy: -2.096 local terms energy: -326.886616 where: bonds (distance) C4'-P energy: -54.129 bonds (distance) P-C4' energy: -58.249 flat angles C4'-P-C4' energy: -72.126 flat angles P-C4'-P energy: -42.680 tors. eta vs tors. theta energy: -99.703 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: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -997.040373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.040373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.889842 (E_RNA) where: Base-Base interactions energy: -688.832 where: short stacking energy: -288.492 Base-Backbone interact. energy: -1.404 local terms energy: -307.653789 where: bonds (distance) C4'-P energy: -61.640 bonds (distance) P-C4' energy: -62.349 flat angles C4'-P-C4' energy: -65.096 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -77.139 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: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -920.310324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.310324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.801813 (E_RNA) where: Base-Base interactions energy: -632.921 where: short stacking energy: -273.363 Base-Backbone interact. energy: -0.090 local terms energy: -290.791150 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -59.681 flat angles C4'-P-C4' energy: -63.707 flat angles P-C4'-P energy: -48.324 tors. eta vs tors. theta energy: -69.259 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -873.265697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.265697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.766356 (E_RNA) where: Base-Base interactions energy: -602.097 where: short stacking energy: -252.231 Base-Backbone interact. energy: -0.403 local terms energy: -271.265664 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -63.287 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -69.288 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: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -859.057689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.057689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.536442 (E_RNA) where: Base-Base interactions energy: -574.751 where: short stacking energy: -254.893 Base-Backbone interact. energy: -2.107 local terms energy: -282.678525 where: bonds (distance) C4'-P energy: -58.550 bonds (distance) P-C4' energy: -56.485 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -44.186 tors. eta vs tors. theta energy: -63.854 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: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -829.169698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.169698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.110634 (E_RNA) where: Base-Base interactions energy: -554.413 where: short stacking energy: -242.268 Base-Backbone interact. energy: 0.165 local terms energy: -276.862735 where: bonds (distance) C4'-P energy: -56.898 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -63.881 flat angles P-C4'-P energy: -43.825 tors. eta vs tors. theta energy: -57.474 Dist. restrs. and SS energy: 1.941 (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: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -812.297444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.297444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.069874 (E_RNA) where: Base-Base interactions energy: -544.254 where: short stacking energy: -232.403 Base-Backbone interact. energy: -0.334 local terms energy: -268.481370 where: bonds (distance) C4'-P energy: -51.582 bonds (distance) P-C4' energy: -55.830 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -41.217 tors. eta vs tors. theta energy: -59.895 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: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -761.329124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.329124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.353641 (E_RNA) where: Base-Base interactions energy: -521.465 where: short stacking energy: -226.555 Base-Backbone interact. energy: 0.146 local terms energy: -241.034452 where: bonds (distance) C4'-P energy: -56.599 bonds (distance) P-C4' energy: -50.691 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -48.377 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: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1107.124294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.124294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.640401 (E_RNA) where: Base-Base interactions energy: -740.259 where: short stacking energy: -332.654 Base-Backbone interact. energy: -0.858 local terms energy: -366.522852 where: bonds (distance) C4'-P energy: -72.474 bonds (distance) P-C4' energy: -68.474 flat angles C4'-P-C4' energy: -73.838 flat angles P-C4'-P energy: -57.671 tors. eta vs tors. theta energy: -94.066 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: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1096.531870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.531870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.441935 (E_RNA) where: Base-Base interactions energy: -736.597 where: short stacking energy: -337.801 Base-Backbone interact. energy: -1.022 local terms energy: -359.822773 where: bonds (distance) C4'-P energy: -64.709 bonds (distance) P-C4' energy: -66.723 flat angles C4'-P-C4' energy: -70.309 flat angles P-C4'-P energy: -55.641 tors. eta vs tors. theta energy: -102.440 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: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1047.883725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.883725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.631561 (E_RNA) where: Base-Base interactions energy: -706.123 where: short stacking energy: -290.440 Base-Backbone interact. energy: -0.861 local terms energy: -341.647898 where: bonds (distance) C4'-P energy: -64.302 bonds (distance) P-C4' energy: -68.404 flat angles C4'-P-C4' energy: -68.736 flat angles P-C4'-P energy: -48.809 tors. eta vs tors. theta energy: -91.397 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: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1007.627658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.627658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.864436 (E_RNA) where: Base-Base interactions energy: -715.812 where: short stacking energy: -304.645 Base-Backbone interact. energy: -1.512 local terms energy: -291.540517 where: bonds (distance) C4'-P energy: -64.170 bonds (distance) P-C4' energy: -61.787 flat angles C4'-P-C4' energy: -58.066 flat angles P-C4'-P energy: -40.735 tors. eta vs tors. theta energy: -66.783 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: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -907.752222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.752222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.674744 (E_RNA) where: Base-Base interactions energy: -612.911 where: short stacking energy: -278.509 Base-Backbone interact. energy: -1.083 local terms energy: -298.681111 where: bonds (distance) C4'-P energy: -61.286 bonds (distance) P-C4' energy: -61.978 flat angles C4'-P-C4' energy: -61.407 flat angles P-C4'-P energy: -42.212 tors. eta vs tors. theta energy: -71.798 Dist. restrs. and SS energy: 4.923 (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: 126 Temperature: 1.150000 Total energy: -861.935063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.935063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.518393 (E_RNA) where: Base-Base interactions energy: -586.510 where: short stacking energy: -244.485 Base-Backbone interact. energy: -2.262 local terms energy: -273.746500 where: bonds (distance) C4'-P energy: -55.882 bonds (distance) P-C4' energy: -63.550 flat angles C4'-P-C4' energy: -63.654 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -64.403 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: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -843.399100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.399100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.613968 (E_RNA) where: Base-Base interactions energy: -570.847 where: short stacking energy: -261.280 Base-Backbone interact. energy: -0.880 local terms energy: -272.887186 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -66.054 flat angles P-C4'-P energy: -42.189 tors. eta vs tors. theta energy: -60.761 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: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -814.988918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.988918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.763016 (E_RNA) where: Base-Base interactions energy: -554.804 where: short stacking energy: -253.198 Base-Backbone interact. energy: -0.463 local terms energy: -265.496857 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -66.935 flat angles P-C4'-P energy: -42.388 tors. eta vs tors. theta energy: -63.951 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: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -770.821328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.821328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.871817 (E_RNA) where: Base-Base interactions energy: -534.046 where: short stacking energy: -225.498 Base-Backbone interact. energy: -0.855 local terms energy: -236.970675 where: bonds (distance) C4'-P energy: -57.038 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -51.560 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: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -767.337377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.337377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.903272 (E_RNA) where: Base-Base interactions energy: -495.912 where: short stacking energy: -198.352 Base-Backbone interact. energy: 0.627 local terms energy: -272.617993 where: bonds (distance) C4'-P energy: -63.753 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -68.874 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -47.070 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: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1115.178034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.178034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.414885 (E_RNA) where: Base-Base interactions energy: -760.661 where: short stacking energy: -353.618 Base-Backbone interact. energy: -0.443 local terms energy: -354.310872 where: bonds (distance) C4'-P energy: -59.341 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -81.386 flat angles P-C4'-P energy: -51.570 tors. eta vs tors. theta energy: -103.801 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: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1100.078836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.078836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.225988 (E_RNA) where: Base-Base interactions energy: -750.774 where: short stacking energy: -324.995 Base-Backbone interact. energy: -3.059 local terms energy: -346.393089 where: bonds (distance) C4'-P energy: -63.459 bonds (distance) P-C4' energy: -65.577 flat angles C4'-P-C4' energy: -64.850 flat angles P-C4'-P energy: -58.347 tors. eta vs tors. theta energy: -94.160 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1065.818710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.818710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.264474 (E_RNA) where: Base-Base interactions energy: -722.649 where: short stacking energy: -311.723 Base-Backbone interact. energy: -0.484 local terms energy: -344.131148 where: bonds (distance) C4'-P energy: -65.452 bonds (distance) P-C4' energy: -62.803 flat angles C4'-P-C4' energy: -64.610 flat angles P-C4'-P energy: -56.881 tors. eta vs tors. theta energy: -94.385 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: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -990.219791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.219791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.931292 (E_RNA) where: Base-Base interactions energy: -675.233 where: short stacking energy: -274.714 Base-Backbone interact. energy: 1.657 local terms energy: -317.355470 where: bonds (distance) C4'-P energy: -57.493 bonds (distance) P-C4' energy: -66.175 flat angles C4'-P-C4' energy: -70.773 flat angles P-C4'-P energy: -46.437 tors. eta vs tors. theta energy: -76.477 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: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -924.247894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.247894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.307083 (E_RNA) where: Base-Base interactions energy: -623.599 where: short stacking energy: -271.799 Base-Backbone interact. energy: 0.021 local terms energy: -301.728897 where: bonds (distance) C4'-P energy: -59.676 bonds (distance) P-C4' energy: -60.541 flat angles C4'-P-C4' energy: -56.471 flat angles P-C4'-P energy: -43.488 tors. eta vs tors. theta energy: -81.553 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: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -904.516785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.516785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.705655 (E_RNA) where: Base-Base interactions energy: -611.787 where: short stacking energy: -267.762 Base-Backbone interact. energy: -0.477 local terms energy: -294.441724 where: bonds (distance) C4'-P energy: -55.212 bonds (distance) P-C4' energy: -59.284 flat angles C4'-P-C4' energy: -67.357 flat angles P-C4'-P energy: -43.761 tors. eta vs tors. theta energy: -68.827 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: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -860.441181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.441181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.636204 (E_RNA) where: Base-Base interactions energy: -590.828 where: short stacking energy: -247.828 Base-Backbone interact. energy: -0.999 local terms energy: -270.808999 where: bonds (distance) C4'-P energy: -49.522 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -57.764 flat angles P-C4'-P energy: -44.496 tors. eta vs tors. theta energy: -76.787 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: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -820.553210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.553210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.591699 (E_RNA) where: Base-Base interactions energy: -565.363 where: short stacking energy: -239.129 Base-Backbone interact. energy: 1.306 local terms energy: -260.534311 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -60.809 flat angles P-C4'-P energy: -45.218 tors. eta vs tors. theta energy: -56.773 Dist. restrs. and SS energy: 4.038 (S_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: 127 Temperature: 1.300000 Total energy: -795.360276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.360276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.190542 (E_RNA) where: Base-Base interactions energy: -548.774 where: short stacking energy: -217.945 Base-Backbone interact. energy: -0.188 local terms energy: -248.228478 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -57.911 flat angles C4'-P-C4' energy: -57.471 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 1.830 (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: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -775.918679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.918679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.234710 (E_RNA) where: Base-Base interactions energy: -522.374 where: short stacking energy: -229.133 Base-Backbone interact. energy: -1.172 local terms energy: -253.688679 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -55.296 flat angles C4'-P-C4' energy: -58.608 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -59.200 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: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1121.843923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.843923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.498711 (E_RNA) where: Base-Base interactions energy: -768.233 where: short stacking energy: -339.026 Base-Backbone interact. energy: -1.231 local terms energy: -353.034607 where: bonds (distance) C4'-P energy: -64.485 bonds (distance) P-C4' energy: -63.537 flat angles C4'-P-C4' energy: -67.262 flat angles P-C4'-P energy: -52.949 tors. eta vs tors. theta energy: -104.802 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: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1090.383060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.383060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.892092 (E_RNA) where: Base-Base interactions energy: -734.331 where: short stacking energy: -333.382 Base-Backbone interact. energy: 1.054 local terms energy: -357.614460 where: bonds (distance) C4'-P energy: -71.670 bonds (distance) P-C4' energy: -62.864 flat angles C4'-P-C4' energy: -71.645 flat angles P-C4'-P energy: -48.940 tors. eta vs tors. theta energy: -102.496 Dist. restrs. and SS energy: 0.509 (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: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1057.149258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.149258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.889606 (E_RNA) where: Base-Base interactions energy: -718.333 where: short stacking energy: -321.624 Base-Backbone interact. energy: -0.133 local terms energy: -339.422965 where: bonds (distance) C4'-P energy: -57.449 bonds (distance) P-C4' energy: -68.066 flat angles C4'-P-C4' energy: -69.301 flat angles P-C4'-P energy: -48.835 tors. eta vs tors. theta energy: -95.773 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: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1004.656667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.656667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.193134 (E_RNA) where: Base-Base interactions energy: -686.983 where: short stacking energy: -274.424 Base-Backbone interact. energy: -0.662 local terms energy: -317.547801 where: bonds (distance) C4'-P energy: -65.637 bonds (distance) P-C4' energy: -62.356 flat angles C4'-P-C4' energy: -65.174 flat angles P-C4'-P energy: -51.352 tors. eta vs tors. theta energy: -73.029 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: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -956.127231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.127231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.766752 (E_RNA) where: Base-Base interactions energy: -643.973 where: short stacking energy: -306.262 Base-Backbone interact. energy: -1.636 local terms energy: -311.157806 where: bonds (distance) C4'-P energy: -55.273 bonds (distance) P-C4' energy: -61.212 flat angles C4'-P-C4' energy: -62.202 flat angles P-C4'-P energy: -43.194 tors. eta vs tors. theta energy: -89.277 Dist. restrs. and SS energy: 0.640 (S_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: 128 Temperature: 1.150000 Total energy: -896.676609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.676609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.731269 (E_RNA) where: Base-Base interactions energy: -621.149 where: short stacking energy: -271.304 Base-Backbone interact. energy: -0.505 local terms energy: -276.076670 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -64.529 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -77.972 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: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -831.969647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.969647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.733759 (E_RNA) where: Base-Base interactions energy: -548.380 where: short stacking energy: -244.785 Base-Backbone interact. energy: 1.557 local terms energy: -285.911522 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -60.283 flat angles C4'-P-C4' energy: -65.946 flat angles P-C4'-P energy: -41.033 tors. eta vs tors. theta energy: -68.723 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: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -803.616251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.616251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.167324 (E_RNA) where: Base-Base interactions energy: -549.255 where: short stacking energy: -233.471 Base-Backbone interact. energy: -1.663 local terms energy: -253.249038 where: bonds (distance) C4'-P energy: -57.763 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -59.333 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -54.033 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: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -781.163078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.163078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.900945 (E_RNA) where: Base-Base interactions energy: -543.428 where: short stacking energy: -219.308 Base-Backbone interact. energy: -0.844 local terms energy: -237.628428 where: bonds (distance) C4'-P energy: -54.240 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -51.191 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: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -735.978779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.978779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.741642 (E_RNA) where: Base-Base interactions energy: -505.069 where: short stacking energy: -202.062 Base-Backbone interact. energy: -0.320 local terms energy: -231.352966 where: bonds (distance) C4'-P energy: -58.412 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -39.439 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: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1121.812503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.812503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.287649 (E_RNA) where: Base-Base interactions energy: -764.716 where: short stacking energy: -333.385 Base-Backbone interact. energy: -2.160 local terms energy: -355.411715 where: bonds (distance) C4'-P energy: -64.053 bonds (distance) P-C4' energy: -65.741 flat angles C4'-P-C4' energy: -73.030 flat angles P-C4'-P energy: -52.863 tors. eta vs tors. theta energy: -99.726 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: 129 Temperature: 0.950000 Total energy: -1112.107666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.107666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.975407 (E_RNA) where: Base-Base interactions energy: -750.811 where: short stacking energy: -324.364 Base-Backbone interact. energy: -1.439 local terms energy: -360.725598 where: bonds (distance) C4'-P energy: -68.379 bonds (distance) P-C4' energy: -61.889 flat angles C4'-P-C4' energy: -73.595 flat angles P-C4'-P energy: -61.960 tors. eta vs tors. theta energy: -94.903 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1050.524787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.524787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.196520 (E_RNA) where: Base-Base interactions energy: -728.483 where: short stacking energy: -304.443 Base-Backbone interact. energy: 0.335 local terms energy: -323.048651 where: bonds (distance) C4'-P energy: -63.253 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -70.853 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -92.919 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: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -971.878272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.878272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.786013 (E_RNA) where: Base-Base interactions energy: -643.154 where: short stacking energy: -275.046 Base-Backbone interact. energy: -1.611 local terms energy: -329.021558 where: bonds (distance) C4'-P energy: -57.062 bonds (distance) P-C4' energy: -68.096 flat angles C4'-P-C4' energy: -72.611 flat angles P-C4'-P energy: -43.681 tors. eta vs tors. theta energy: -87.571 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -931.231955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.231955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.052424 (E_RNA) where: Base-Base interactions energy: -636.240 where: short stacking energy: -282.556 Base-Backbone interact. energy: 3.449 local terms energy: -299.261382 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -55.417 flat angles C4'-P-C4' energy: -69.269 flat angles P-C4'-P energy: -44.867 tors. eta vs tors. theta energy: -83.078 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: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -877.176411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.176411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.035173 (E_RNA) where: Base-Base interactions energy: -587.433 where: short stacking energy: -266.789 Base-Backbone interact. energy: -1.233 local terms energy: -289.368857 where: bonds (distance) C4'-P energy: -55.081 bonds (distance) P-C4' energy: -60.529 flat angles C4'-P-C4' energy: -64.559 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -72.425 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: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -832.234369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.234369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.179880 (E_RNA) where: Base-Base interactions energy: -535.775 where: short stacking energy: -224.103 Base-Backbone interact. energy: -1.824 local terms energy: -295.580401 where: bonds (distance) C4'-P energy: -56.712 bonds (distance) P-C4' energy: -60.325 flat angles C4'-P-C4' energy: -66.717 flat angles P-C4'-P energy: -47.882 tors. eta vs tors. theta energy: -63.944 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: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -833.163573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.163573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.748288 (E_RNA) where: Base-Base interactions energy: -569.476 where: short stacking energy: -254.769 Base-Backbone interact. energy: -1.545 local terms energy: -262.728073 where: bonds (distance) C4'-P energy: -57.568 bonds (distance) P-C4' energy: -57.356 flat angles C4'-P-C4' energy: -58.624 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -56.208 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: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -777.325963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.325963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.418107 (E_RNA) where: Base-Base interactions energy: -527.576 where: short stacking energy: -214.860 Base-Backbone interact. energy: -1.044 local terms energy: -250.798647 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -59.759 flat angles C4'-P-C4' energy: -58.926 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -58.844 Dist. restrs. and SS energy: 2.092 (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: 129 Temperature: 1.350000 Total energy: -752.603608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.603608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.540446 (E_RNA) where: Base-Base interactions energy: -512.614 where: short stacking energy: -220.828 Base-Backbone interact. energy: -1.123 local terms energy: -239.803008 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -59.112 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -54.098 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: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1128.008082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.008082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.529315 (E_RNA) where: Base-Base interactions energy: -771.820 where: short stacking energy: -343.285 Base-Backbone interact. energy: -0.989 local terms energy: -355.720602 where: bonds (distance) C4'-P energy: -67.975 bonds (distance) P-C4' energy: -61.635 flat angles C4'-P-C4' energy: -73.273 flat angles P-C4'-P energy: -46.500 tors. eta vs tors. theta energy: -106.336 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: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1096.462448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.462448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.363908 (E_RNA) where: Base-Base interactions energy: -741.229 where: short stacking energy: -314.574 Base-Backbone interact. energy: -2.410 local terms energy: -353.725081 where: bonds (distance) C4'-P energy: -62.798 bonds (distance) P-C4' energy: -69.047 flat angles C4'-P-C4' energy: -80.817 flat angles P-C4'-P energy: -52.085 tors. eta vs tors. theta energy: -88.979 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: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1058.824479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.824479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.796142 (E_RNA) where: Base-Base interactions energy: -710.611 where: short stacking energy: -316.234 Base-Backbone interact. energy: -1.148 local terms energy: -348.037821 where: bonds (distance) C4'-P energy: -65.740 bonds (distance) P-C4' energy: -59.532 flat angles C4'-P-C4' energy: -69.500 flat angles P-C4'-P energy: -53.693 tors. eta vs tors. theta energy: -99.573 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: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -963.302898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.302898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.762589 (E_RNA) where: Base-Base interactions energy: -659.158 where: short stacking energy: -293.920 Base-Backbone interact. energy: -2.029 local terms energy: -302.575499 where: bonds (distance) C4'-P energy: -59.888 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -62.669 flat angles P-C4'-P energy: -47.612 tors. eta vs tors. theta energy: -80.620 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: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -904.164773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.164773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.616083 (E_RNA) where: Base-Base interactions energy: -619.237 where: short stacking energy: -260.441 Base-Backbone interact. energy: -0.142 local terms energy: -286.236626 where: bonds (distance) C4'-P energy: -58.971 bonds (distance) P-C4' energy: -52.846 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -46.452 tors. eta vs tors. theta energy: -71.921 Dist. restrs. and SS energy: 1.451 (S_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: 130 Temperature: 1.150000 Total energy: -876.099925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.099925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.667785 (E_RNA) where: Base-Base interactions energy: -591.284 where: short stacking energy: -257.372 Base-Backbone interact. energy: 0.700 local terms energy: -286.083239 where: bonds (distance) C4'-P energy: -53.783 bonds (distance) P-C4' energy: -63.184 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -70.498 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: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -885.292858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.292858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.505161 (E_RNA) where: Base-Base interactions energy: -621.235 where: short stacking energy: -255.488 Base-Backbone interact. energy: -0.502 local terms energy: -264.768165 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -73.517 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -71.913 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: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -807.997316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.997316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.055356 (E_RNA) where: Base-Base interactions energy: -557.721 where: short stacking energy: -229.302 Base-Backbone interact. energy: 0.215 local terms energy: -253.549151 where: bonds (distance) C4'-P energy: -59.904 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -53.830 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -53.077 Dist. restrs. and SS energy: 3.058 (S_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: -775.539477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.539477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.007798 (E_RNA) where: Base-Base interactions energy: -558.073 where: short stacking energy: -224.861 Base-Backbone interact. energy: 2.907 local terms energy: -220.841339 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -53.803 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: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -747.980113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.980113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.499366 (E_RNA) where: Base-Base interactions energy: -522.346 where: short stacking energy: -225.125 Base-Backbone interact. energy: -0.379 local terms energy: -226.774651 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -58.755 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -49.363 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: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1123.023283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.023283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.393447 (E_RNA) where: Base-Base interactions energy: -782.127 where: short stacking energy: -335.178 Base-Backbone interact. energy: -1.688 local terms energy: -339.578654 where: bonds (distance) C4'-P energy: -62.987 bonds (distance) P-C4' energy: -64.010 flat angles C4'-P-C4' energy: -58.511 flat angles P-C4'-P energy: -51.521 tors. eta vs tors. theta energy: -102.550 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: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1085.741510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.741510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.852999 (E_RNA) where: Base-Base interactions energy: -733.989 where: short stacking energy: -309.220 Base-Backbone interact. energy: -1.799 local terms energy: -351.065052 where: bonds (distance) C4'-P energy: -68.761 bonds (distance) P-C4' energy: -61.571 flat angles C4'-P-C4' energy: -69.559 flat angles P-C4'-P energy: -58.672 tors. eta vs tors. theta energy: -92.502 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: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1051.611377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.611377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.080125 (E_RNA) where: Base-Base interactions energy: -726.784 where: short stacking energy: -324.452 Base-Backbone interact. energy: -0.002 local terms energy: -325.293840 where: bonds (distance) C4'-P energy: -59.939 bonds (distance) P-C4' energy: -62.922 flat angles C4'-P-C4' energy: -63.998 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -97.653 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: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -945.384214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.384214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.001585 (E_RNA) where: Base-Base interactions energy: -635.256 where: short stacking energy: -270.257 Base-Backbone interact. energy: -1.315 local terms energy: -309.430300 where: bonds (distance) C4'-P energy: -57.845 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -65.199 flat angles P-C4'-P energy: -50.455 tors. eta vs tors. theta energy: -81.705 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: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -941.103818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.103818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.710432 (E_RNA) where: Base-Base interactions energy: -630.389 where: short stacking energy: -270.780 Base-Backbone interact. energy: -1.110 local terms energy: -310.211044 where: bonds (distance) C4'-P energy: -57.783 bonds (distance) P-C4' energy: -56.982 flat angles C4'-P-C4' energy: -69.497 flat angles P-C4'-P energy: -49.017 tors. eta vs tors. theta energy: -76.932 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: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -941.963177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.963177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.176607 (E_RNA) where: Base-Base interactions energy: -623.273 where: short stacking energy: -277.084 Base-Backbone interact. energy: -1.282 local terms energy: -318.621489 where: bonds (distance) C4'-P energy: -52.784 bonds (distance) P-C4' energy: -63.858 flat angles C4'-P-C4' energy: -69.735 flat angles P-C4'-P energy: -47.512 tors. eta vs tors. theta energy: -84.733 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: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -897.653966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.653966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.296126 (E_RNA) where: Base-Base interactions energy: -600.483 where: short stacking energy: -251.472 Base-Backbone interact. energy: 0.551 local terms energy: -298.363914 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -67.550 flat angles C4'-P-C4' energy: -71.774 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -67.589 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: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -804.449541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.449541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.829711 (E_RNA) where: Base-Base interactions energy: -531.956 where: short stacking energy: -240.817 Base-Backbone interact. energy: -0.482 local terms energy: -273.392509 where: bonds (distance) C4'-P energy: -60.592 bonds (distance) P-C4' energy: -56.073 flat angles C4'-P-C4' energy: -58.565 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -62.610 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: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -765.745947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.745947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.646592 (E_RNA) where: Base-Base interactions energy: -529.349 where: short stacking energy: -223.469 Base-Backbone interact. energy: 2.506 local terms energy: -239.803555 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -55.735 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -51.309 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: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -755.817423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.817423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.211914 (E_RNA) where: Base-Base interactions energy: -533.292 where: short stacking energy: -208.688 Base-Backbone interact. energy: 0.427 local terms energy: -223.347449 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -43.263 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: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1122.789531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.789531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.584661 (E_RNA) where: Base-Base interactions energy: -783.459 where: short stacking energy: -346.306 Base-Backbone interact. energy: -0.567 local terms energy: -340.558333 where: bonds (distance) C4'-P energy: -63.555 bonds (distance) P-C4' energy: -64.561 flat angles C4'-P-C4' energy: -68.367 flat angles P-C4'-P energy: -48.637 tors. eta vs tors. theta energy: -95.437 Dist. restrs. and SS energy: 1.795 (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: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1075.326715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.326715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.043966 (E_RNA) where: Base-Base interactions energy: -725.161 where: short stacking energy: -322.723 Base-Backbone interact. energy: -0.776 local terms energy: -351.107126 where: bonds (distance) C4'-P energy: -65.825 bonds (distance) P-C4' energy: -69.005 flat angles C4'-P-C4' energy: -74.682 flat angles P-C4'-P energy: -47.276 tors. eta vs tors. theta energy: -94.319 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1052.827496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.827496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.703738 (E_RNA) where: Base-Base interactions energy: -742.291 where: short stacking energy: -307.683 Base-Backbone interact. energy: -0.447 local terms energy: -310.965762 where: bonds (distance) C4'-P energy: -53.886 bonds (distance) P-C4' energy: -63.548 flat angles C4'-P-C4' energy: -64.095 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -89.137 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: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -995.016415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.016415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.432199 (E_RNA) where: Base-Base interactions energy: -658.191 where: short stacking energy: -294.102 Base-Backbone interact. energy: -1.915 local terms energy: -335.326691 where: bonds (distance) C4'-P energy: -67.501 bonds (distance) P-C4' energy: -60.088 flat angles C4'-P-C4' energy: -67.685 flat angles P-C4'-P energy: -45.971 tors. eta vs tors. theta energy: -94.080 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: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -961.761669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.761669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.730562 (E_RNA) where: Base-Base interactions energy: -659.455 where: short stacking energy: -295.812 Base-Backbone interact. energy: 1.011 local terms energy: -304.286353 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -62.734 flat angles C4'-P-C4' energy: -69.828 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -81.124 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: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -890.297957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.297957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.194141 (E_RNA) where: Base-Base interactions energy: -592.335 where: short stacking energy: -263.984 Base-Backbone interact. energy: -0.110 local terms energy: -298.749726 where: bonds (distance) C4'-P energy: -59.837 bonds (distance) P-C4' energy: -56.612 flat angles C4'-P-C4' energy: -69.266 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -80.222 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: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -849.807148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.807148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.114479 (E_RNA) where: Base-Base interactions energy: -567.716 where: short stacking energy: -242.353 Base-Backbone interact. energy: -0.725 local terms energy: -281.673095 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -68.007 flat angles C4'-P-C4' energy: -55.513 flat angles P-C4'-P energy: -44.570 tors. eta vs tors. theta energy: -67.483 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: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -843.333299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.333299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.317683 (E_RNA) where: Base-Base interactions energy: -589.894 where: short stacking energy: -250.330 Base-Backbone interact. energy: -3.158 local terms energy: -251.265397 where: bonds (distance) C4'-P energy: -52.583 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -60.353 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: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -782.136634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.136634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.902928 (E_RNA) where: Base-Base interactions energy: -536.539 where: short stacking energy: -236.947 Base-Backbone interact. energy: -0.449 local terms energy: -246.914682 where: bonds (distance) C4'-P energy: -63.057 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -64.975 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: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -772.893349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.893349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.781646 (E_RNA) where: Base-Base interactions energy: -516.292 where: short stacking energy: -232.564 Base-Backbone interact. energy: -0.610 local terms energy: -257.879648 where: bonds (distance) C4'-P energy: -58.857 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -57.326 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -61.092 Dist. restrs. and SS energy: 1.888 (S_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: 133 Temperature: 0.900000 Total energy: -1129.474172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.474172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.144226 (E_RNA) where: Base-Base interactions energy: -758.183 where: short stacking energy: -331.143 Base-Backbone interact. energy: -0.971 local terms energy: -370.989459 where: bonds (distance) C4'-P energy: -70.743 bonds (distance) P-C4' energy: -61.350 flat angles C4'-P-C4' energy: -80.167 flat angles P-C4'-P energy: -56.713 tors. eta vs tors. theta energy: -102.016 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: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1092.531058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.531058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.049309 (E_RNA) where: Base-Base interactions energy: -740.735 where: short stacking energy: -317.390 Base-Backbone interact. energy: 0.046 local terms energy: -352.359730 where: bonds (distance) C4'-P energy: -61.447 bonds (distance) P-C4' energy: -69.060 flat angles C4'-P-C4' energy: -78.372 flat angles P-C4'-P energy: -48.741 tors. eta vs tors. theta energy: -94.739 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: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1038.733874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.733874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.218016 (E_RNA) where: Base-Base interactions energy: -714.381 where: short stacking energy: -304.931 Base-Backbone interact. energy: -0.660 local terms energy: -325.177112 where: bonds (distance) C4'-P energy: -65.371 bonds (distance) P-C4' energy: -58.009 flat angles C4'-P-C4' energy: -67.387 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -93.836 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: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -970.062798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.062798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.491983 (E_RNA) where: Base-Base interactions energy: -647.381 where: short stacking energy: -294.006 Base-Backbone interact. energy: -0.766 local terms energy: -323.344615 where: bonds (distance) C4'-P energy: -59.865 bonds (distance) P-C4' energy: -66.760 flat angles C4'-P-C4' energy: -68.188 flat angles P-C4'-P energy: -47.767 tors. eta vs tors. theta energy: -80.765 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: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -999.228492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.228492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.449793 (E_RNA) where: Base-Base interactions energy: -684.781 where: short stacking energy: -291.620 Base-Backbone interact. energy: -0.254 local terms energy: -315.414369 where: bonds (distance) C4'-P energy: -57.288 bonds (distance) P-C4' energy: -65.179 flat angles C4'-P-C4' energy: -61.861 flat angles P-C4'-P energy: -42.432 tors. eta vs tors. theta energy: -88.655 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: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -879.447056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.447056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.218800 (E_RNA) where: Base-Base interactions energy: -590.562 where: short stacking energy: -254.474 Base-Backbone interact. energy: -1.085 local terms energy: -288.571569 where: bonds (distance) C4'-P energy: -62.579 bonds (distance) P-C4' energy: -61.681 flat angles C4'-P-C4' energy: -59.905 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -71.477 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: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -860.787290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.787290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.221049 (E_RNA) where: Base-Base interactions energy: -585.116 where: short stacking energy: -246.423 Base-Backbone interact. energy: -1.411 local terms energy: -274.693642 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -69.195 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -70.565 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: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -807.749119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.749119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.828356 (E_RNA) where: Base-Base interactions energy: -533.090 where: short stacking energy: -232.727 Base-Backbone interact. energy: 1.403 local terms energy: -278.141284 where: bonds (distance) C4'-P energy: -58.832 bonds (distance) P-C4' energy: -58.563 flat angles C4'-P-C4' energy: -53.615 flat angles P-C4'-P energy: -43.141 tors. eta vs tors. theta energy: -63.991 Dist. restrs. and SS energy: 2.079 (S_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: 133 Temperature: 1.300000 Total energy: -799.773552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.773552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.936310 (E_RNA) where: Base-Base interactions energy: -546.226 where: short stacking energy: -233.950 Base-Backbone interact. energy: -1.686 local terms energy: -253.024287 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -60.624 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: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -768.011370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.011370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.227722 (E_RNA) where: Base-Base interactions energy: -530.982 where: short stacking energy: -216.274 Base-Backbone interact. energy: 0.116 local terms energy: -238.361970 where: bonds (distance) C4'-P energy: -55.122 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 1.216 (S_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: 134 Temperature: 0.900000 Total energy: -1131.585678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.585678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.157933 (E_RNA) where: Base-Base interactions energy: -777.505 where: short stacking energy: -334.468 Base-Backbone interact. energy: -0.479 local terms energy: -354.174403 where: bonds (distance) C4'-P energy: -61.964 bonds (distance) P-C4' energy: -68.229 flat angles C4'-P-C4' energy: -77.227 flat angles P-C4'-P energy: -47.860 tors. eta vs tors. theta energy: -98.894 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: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1073.807507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.807507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.722836 (E_RNA) where: Base-Base interactions energy: -746.155 where: short stacking energy: -333.431 Base-Backbone interact. energy: -1.808 local terms energy: -326.759958 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -57.726 flat angles C4'-P-C4' energy: -67.079 flat angles P-C4'-P energy: -48.925 tors. eta vs tors. theta energy: -97.983 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: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1042.116643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.116643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.527806 (E_RNA) where: Base-Base interactions energy: -703.705 where: short stacking energy: -311.300 Base-Backbone interact. energy: 0.275 local terms energy: -340.097637 where: bonds (distance) C4'-P energy: -63.564 bonds (distance) P-C4' energy: -71.006 flat angles C4'-P-C4' energy: -66.609 flat angles P-C4'-P energy: -43.751 tors. eta vs tors. theta energy: -95.167 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: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -972.817120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.817120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.630915 (E_RNA) where: Base-Base interactions energy: -661.359 where: short stacking energy: -290.554 Base-Backbone interact. energy: -1.044 local terms energy: -311.227733 where: bonds (distance) C4'-P energy: -61.753 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -69.338 flat angles P-C4'-P energy: -44.172 tors. eta vs tors. theta energy: -83.804 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: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1001.135903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.135903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.264488 (E_RNA) where: Base-Base interactions energy: -669.966 where: short stacking energy: -292.446 Base-Backbone interact. energy: -2.482 local terms energy: -329.816431 where: bonds (distance) C4'-P energy: -56.007 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -69.132 flat angles P-C4'-P energy: -51.700 tors. eta vs tors. theta energy: -96.378 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: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -893.937885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.937885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.276124 (E_RNA) where: Base-Base interactions energy: -613.308 where: short stacking energy: -253.623 Base-Backbone interact. energy: -0.637 local terms energy: -281.330488 where: bonds (distance) C4'-P energy: -53.517 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -66.846 flat angles P-C4'-P energy: -41.952 tors. eta vs tors. theta energy: -67.985 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: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -846.038304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.038304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.811133 (E_RNA) where: Base-Base interactions energy: -597.719 where: short stacking energy: -248.152 Base-Backbone interact. energy: 1.873 local terms energy: -250.964851 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -71.614 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -62.883 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: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -796.732074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.732074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.782212 (E_RNA) where: Base-Base interactions energy: -522.904 where: short stacking energy: -221.903 Base-Backbone interact. energy: -0.858 local terms energy: -274.021009 where: bonds (distance) C4'-P energy: -62.621 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -62.388 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -54.310 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: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -803.942250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.942250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.496884 (E_RNA) where: Base-Base interactions energy: -540.765 where: short stacking energy: -238.561 Base-Backbone interact. energy: 2.808 local terms energy: -266.540340 where: bonds (distance) C4'-P energy: -62.801 bonds (distance) P-C4' energy: -67.769 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -59.294 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: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -750.437209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.437209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.378588 (E_RNA) where: Base-Base interactions energy: -521.743 where: short stacking energy: -204.381 Base-Backbone interact. energy: -1.200 local terms energy: -230.435161 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -57.445 flat angles C4'-P-C4' energy: -59.319 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 2.941 (S_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: 135 Temperature: 0.900000 Total energy: -1123.773809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.773809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.325587 (E_RNA) where: Base-Base interactions energy: -777.641 where: short stacking energy: -323.322 Base-Backbone interact. energy: -1.814 local terms energy: -344.871220 where: bonds (distance) C4'-P energy: -63.499 bonds (distance) P-C4' energy: -65.007 flat angles C4'-P-C4' energy: -79.236 flat angles P-C4'-P energy: -44.417 tors. eta vs tors. theta energy: -92.712 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: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1059.913393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.913393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.312166 (E_RNA) where: Base-Base interactions energy: -729.640 where: short stacking energy: -316.298 Base-Backbone interact. energy: -0.849 local terms energy: -329.822709 where: bonds (distance) C4'-P energy: -55.371 bonds (distance) P-C4' energy: -61.618 flat angles C4'-P-C4' energy: -70.249 flat angles P-C4'-P energy: -55.042 tors. eta vs tors. theta energy: -87.543 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: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1020.376930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.376930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.048679 (E_RNA) where: Base-Base interactions energy: -690.153 where: short stacking energy: -302.475 Base-Backbone interact. energy: -0.697 local terms energy: -330.199010 where: bonds (distance) C4'-P energy: -58.989 bonds (distance) P-C4' energy: -66.203 flat angles C4'-P-C4' energy: -70.158 flat angles P-C4'-P energy: -47.066 tors. eta vs tors. theta energy: -87.783 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: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -996.358240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.358240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.015695 (E_RNA) where: Base-Base interactions energy: -672.559 where: short stacking energy: -281.795 Base-Backbone interact. energy: -0.514 local terms energy: -324.941972 where: bonds (distance) C4'-P energy: -59.928 bonds (distance) P-C4' energy: -62.069 flat angles C4'-P-C4' energy: -75.929 flat angles P-C4'-P energy: -41.458 tors. eta vs tors. theta energy: -85.558 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: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -915.380604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.380604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.358781 (E_RNA) where: Base-Base interactions energy: -610.951 where: short stacking energy: -269.765 Base-Backbone interact. energy: -2.142 local terms energy: -303.266542 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -57.293 flat angles C4'-P-C4' energy: -71.020 flat angles P-C4'-P energy: -50.297 tors. eta vs tors. theta energy: -74.128 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: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -916.233848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.233848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.596270 (E_RNA) where: Base-Base interactions energy: -614.266 where: short stacking energy: -265.598 Base-Backbone interact. energy: -1.088 local terms energy: -302.242375 where: bonds (distance) C4'-P energy: -65.316 bonds (distance) P-C4' energy: -64.500 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -70.544 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: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -871.907397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.907397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.758479 (E_RNA) where: Base-Base interactions energy: -577.146 where: short stacking energy: -268.334 Base-Backbone interact. energy: -0.830 local terms energy: -294.782729 where: bonds (distance) C4'-P energy: -58.310 bonds (distance) P-C4' energy: -50.124 flat angles C4'-P-C4' energy: -64.254 flat angles P-C4'-P energy: -44.639 tors. eta vs tors. theta energy: -77.456 Dist. restrs. and SS energy: 0.851 (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: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -850.902481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.902481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.132689 (E_RNA) where: Base-Base interactions energy: -597.367 where: short stacking energy: -243.137 Base-Backbone interact. energy: -1.471 local terms energy: -253.295425 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -65.148 Dist. restrs. and SS energy: 1.230 (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: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -783.542140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.542140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.134925 (E_RNA) where: Base-Base interactions energy: -521.400 where: short stacking energy: -216.620 Base-Backbone interact. energy: -0.918 local terms energy: -262.817055 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -58.810 flat angles C4'-P-C4' energy: -60.235 flat angles P-C4'-P energy: -45.229 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 1.593 (S_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: 135 Temperature: 1.350000 Total energy: -773.295229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.295229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.928770 (E_RNA) where: Base-Base interactions energy: -527.566 where: short stacking energy: -216.258 Base-Backbone interact. energy: -0.909 local terms energy: -246.452986 where: bonds (distance) C4'-P energy: -55.623 bonds (distance) P-C4' energy: -52.972 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -63.500 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: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1102.954863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.954863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.545409 (E_RNA) where: Base-Base interactions energy: -761.175 where: short stacking energy: -318.552 Base-Backbone interact. energy: -0.476 local terms energy: -341.894352 where: bonds (distance) C4'-P energy: -52.497 bonds (distance) P-C4' energy: -65.315 flat angles C4'-P-C4' energy: -72.917 flat angles P-C4'-P energy: -52.052 tors. eta vs tors. theta energy: -99.114 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: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1110.902254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.902254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.240490 (E_RNA) where: Base-Base interactions energy: -748.081 where: short stacking energy: -322.782 Base-Backbone interact. energy: -1.798 local terms energy: -361.361125 where: bonds (distance) C4'-P energy: -70.987 bonds (distance) P-C4' energy: -69.767 flat angles C4'-P-C4' energy: -72.647 flat angles P-C4'-P energy: -52.510 tors. eta vs tors. theta energy: -95.450 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: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1041.187225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.187225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.960288 (E_RNA) where: Base-Base interactions energy: -714.881 where: short stacking energy: -305.976 Base-Backbone interact. energy: -0.687 local terms energy: -326.392470 where: bonds (distance) C4'-P energy: -58.508 bonds (distance) P-C4' energy: -59.953 flat angles C4'-P-C4' energy: -70.190 flat angles P-C4'-P energy: -48.987 tors. eta vs tors. theta energy: -88.755 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: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1001.525851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.525851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.617700 (E_RNA) where: Base-Base interactions energy: -674.653 where: short stacking energy: -286.693 Base-Backbone interact. energy: -2.911 local terms energy: -325.053297 where: bonds (distance) C4'-P energy: -56.804 bonds (distance) P-C4' energy: -68.537 flat angles C4'-P-C4' energy: -71.278 flat angles P-C4'-P energy: -43.788 tors. eta vs tors. theta energy: -84.647 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: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -926.561896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.561896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.427704 (E_RNA) where: Base-Base interactions energy: -639.783 where: short stacking energy: -262.405 Base-Backbone interact. energy: -0.293 local terms energy: -287.352016 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -58.222 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -42.816 tors. eta vs tors. theta energy: -81.897 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: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -845.425976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.425976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.948842 (E_RNA) where: Base-Base interactions energy: -557.567 where: short stacking energy: -254.073 Base-Backbone interact. energy: 0.310 local terms energy: -289.691709 where: bonds (distance) C4'-P energy: -56.737 bonds (distance) P-C4' energy: -67.934 flat angles C4'-P-C4' energy: -64.158 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -63.384 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: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -859.747775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.747775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.483452 (E_RNA) where: Base-Base interactions energy: -582.547 where: short stacking energy: -248.317 Base-Backbone interact. energy: 1.195 local terms energy: -279.131839 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -62.375 flat angles C4'-P-C4' energy: -68.968 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -64.840 Dist. restrs. and SS energy: 0.736 (S_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: -811.462448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.462448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.701098 (E_RNA) where: Base-Base interactions energy: -545.349 where: short stacking energy: -224.432 Base-Backbone interact. energy: -2.499 local terms energy: -264.853279 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -59.049 flat angles C4'-P-C4' energy: -56.532 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -55.815 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: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -828.768051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.768051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.715299 (E_RNA) where: Base-Base interactions energy: -565.759 where: short stacking energy: -234.696 Base-Backbone interact. energy: 0.534 local terms energy: -264.491158 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -60.686 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -73.545 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: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -791.102521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.102521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.043870 (E_RNA) where: Base-Base interactions energy: -550.737 where: short stacking energy: -221.296 Base-Backbone interact. energy: -1.269 local terms energy: -243.037378 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -68.224 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -51.562 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: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1103.230828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.230828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.289672 (E_RNA) where: Base-Base interactions energy: -756.934 where: short stacking energy: -322.561 Base-Backbone interact. energy: -0.624 local terms energy: -347.732262 where: bonds (distance) C4'-P energy: -59.279 bonds (distance) P-C4' energy: -62.613 flat angles C4'-P-C4' energy: -81.238 flat angles P-C4'-P energy: -49.281 tors. eta vs tors. theta energy: -95.321 Dist. restrs. and SS energy: 2.059 (S_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: 137 Temperature: 0.950000 Total energy: -1091.488010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.488010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.819984 (E_RNA) where: Base-Base interactions energy: -758.956 where: short stacking energy: -330.502 Base-Backbone interact. energy: 1.257 local terms energy: -334.120978 where: bonds (distance) C4'-P energy: -53.134 bonds (distance) P-C4' energy: -65.592 flat angles C4'-P-C4' energy: -71.924 flat angles P-C4'-P energy: -44.513 tors. eta vs tors. theta energy: -98.958 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: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1047.658138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.658138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.338955 (E_RNA) where: Base-Base interactions energy: -728.771 where: short stacking energy: -306.304 Base-Backbone interact. energy: -1.336 local terms energy: -318.231981 where: bonds (distance) C4'-P energy: -60.809 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -72.781 flat angles P-C4'-P energy: -43.328 tors. eta vs tors. theta energy: -90.531 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: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -985.736013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.736013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.363172 (E_RNA) where: Base-Base interactions energy: -651.790 where: short stacking energy: -302.054 Base-Backbone interact. energy: -0.173 local terms energy: -334.399848 where: bonds (distance) C4'-P energy: -57.473 bonds (distance) P-C4' energy: -66.862 flat angles C4'-P-C4' energy: -71.375 flat angles P-C4'-P energy: -45.430 tors. eta vs tors. theta energy: -93.259 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: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -958.509789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.509789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.201216 (E_RNA) where: Base-Base interactions energy: -663.034 where: short stacking energy: -281.033 Base-Backbone interact. energy: -1.308 local terms energy: -294.859482 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -66.005 flat angles P-C4'-P energy: -44.787 tors. eta vs tors. theta energy: -81.622 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: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -906.159385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.159385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.923825 (E_RNA) where: Base-Base interactions energy: -622.966 where: short stacking energy: -274.507 Base-Backbone interact. energy: -0.037 local terms energy: -283.920684 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -62.441 flat angles C4'-P-C4' energy: -61.381 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -77.657 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: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -847.971009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.971009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.581828 (E_RNA) where: Base-Base interactions energy: -577.472 where: short stacking energy: -248.569 Base-Backbone interact. energy: -1.797 local terms energy: -271.312810 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -56.639 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -42.255 tors. eta vs tors. theta energy: -65.166 Dist. restrs. and SS energy: 2.611 (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: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -793.864289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.864289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.997223 (E_RNA) where: Base-Base interactions energy: -551.398 where: short stacking energy: -224.334 Base-Backbone interact. energy: 5.317 local terms energy: -248.916378 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -60.020 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -68.294 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: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -768.422508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.422508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.283124 (E_RNA) where: Base-Base interactions energy: -527.825 where: short stacking energy: -215.911 Base-Backbone interact. energy: -1.542 local terms energy: -239.915629 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -53.845 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: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -768.487173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.487173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.264799 (E_RNA) where: Base-Base interactions energy: -546.920 where: short stacking energy: -213.585 Base-Backbone interact. energy: 0.689 local terms energy: -223.033856 where: bonds (distance) C4'-P energy: -53.088 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 0.778 (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: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1137.701482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.701482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.301960 (E_RNA) where: Base-Base interactions energy: -780.591 where: short stacking energy: -342.684 Base-Backbone interact. energy: -0.334 local terms energy: -357.376494 where: bonds (distance) C4'-P energy: -63.981 bonds (distance) P-C4' energy: -55.884 flat angles C4'-P-C4' energy: -79.498 flat angles P-C4'-P energy: -55.550 tors. eta vs tors. theta energy: -102.463 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: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1066.553564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.553564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.133707 (E_RNA) where: Base-Base interactions energy: -716.007 where: short stacking energy: -327.641 Base-Backbone interact. energy: -0.483 local terms energy: -350.644242 where: bonds (distance) C4'-P energy: -59.325 bonds (distance) P-C4' energy: -70.384 flat angles C4'-P-C4' energy: -75.176 flat angles P-C4'-P energy: -45.836 tors. eta vs tors. theta energy: -99.923 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: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1049.520333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.520333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.215502 (E_RNA) where: Base-Base interactions energy: -705.929 where: short stacking energy: -299.766 Base-Backbone interact. energy: 1.094 local terms energy: -345.380878 where: bonds (distance) C4'-P energy: -67.196 bonds (distance) P-C4' energy: -73.708 flat angles C4'-P-C4' energy: -68.009 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -98.138 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: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -982.618480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.618480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.796717 (E_RNA) where: Base-Base interactions energy: -668.811 where: short stacking energy: -292.431 Base-Backbone interact. energy: -0.604 local terms energy: -314.382416 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -63.208 flat angles C4'-P-C4' energy: -67.687 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -88.742 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: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -912.163668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.163668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.099233 (E_RNA) where: Base-Base interactions energy: -613.231 where: short stacking energy: -269.927 Base-Backbone interact. energy: -0.030 local terms energy: -299.838222 where: bonds (distance) C4'-P energy: -52.939 bonds (distance) P-C4' energy: -53.036 flat angles C4'-P-C4' energy: -70.814 flat angles P-C4'-P energy: -43.681 tors. eta vs tors. theta energy: -79.369 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: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -892.643603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.643603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.175854 (E_RNA) where: Base-Base interactions energy: -604.907 where: short stacking energy: -257.501 Base-Backbone interact. energy: 0.648 local terms energy: -288.916216 where: bonds (distance) C4'-P energy: -59.569 bonds (distance) P-C4' energy: -58.371 flat angles C4'-P-C4' energy: -62.602 flat angles P-C4'-P energy: -46.810 tors. eta vs tors. theta energy: -61.564 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: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -826.853571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.853571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.720463 (E_RNA) where: Base-Base interactions energy: -526.863 where: short stacking energy: -224.697 Base-Backbone interact. energy: -0.464 local terms energy: -300.393844 where: bonds (distance) C4'-P energy: -58.259 bonds (distance) P-C4' energy: -66.545 flat angles C4'-P-C4' energy: -74.041 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -74.727 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: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -796.011622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.011622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.565913 (E_RNA) where: Base-Base interactions energy: -535.596 where: short stacking energy: -222.755 Base-Backbone interact. energy: 1.152 local terms energy: -264.122144 where: bonds (distance) C4'-P energy: -53.544 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -65.390 flat angles P-C4'-P energy: -46.860 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 2.554 (S_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: 138 Temperature: 1.300000 Total energy: -821.468797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.468797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.938111 (E_RNA) where: Base-Base interactions energy: -553.558 where: short stacking energy: -257.845 Base-Backbone interact. energy: 0.355 local terms energy: -269.734799 where: bonds (distance) C4'-P energy: -57.669 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -60.588 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -74.972 Dist. restrs. and SS energy: 1.469 (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: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -748.991848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.991848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.810117 (E_RNA) where: Base-Base interactions energy: -511.527 where: short stacking energy: -209.598 Base-Backbone interact. energy: 1.635 local terms energy: -239.918505 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -43.052 tors. eta vs tors. theta energy: -39.704 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: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1132.240879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.240879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.699075 (E_RNA) where: Base-Base interactions energy: -770.008 where: short stacking energy: -340.867 Base-Backbone interact. energy: 1.961 local terms energy: -364.651931 where: bonds (distance) C4'-P energy: -65.542 bonds (distance) P-C4' energy: -73.404 flat angles C4'-P-C4' energy: -76.340 flat angles P-C4'-P energy: -46.240 tors. eta vs tors. theta energy: -103.126 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: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1071.058758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.058758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.259931 (E_RNA) where: Base-Base interactions energy: -725.716 where: short stacking energy: -319.588 Base-Backbone interact. energy: -1.696 local terms energy: -344.848009 where: bonds (distance) C4'-P energy: -63.566 bonds (distance) P-C4' energy: -66.940 flat angles C4'-P-C4' energy: -78.173 flat angles P-C4'-P energy: -45.071 tors. eta vs tors. theta energy: -91.098 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1040.566049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.566049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.419826 (E_RNA) where: Base-Base interactions energy: -717.506 where: short stacking energy: -303.131 Base-Backbone interact. energy: 0.385 local terms energy: -324.298750 where: bonds (distance) C4'-P energy: -57.978 bonds (distance) P-C4' energy: -67.486 flat angles C4'-P-C4' energy: -70.429 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -86.574 Dist. restrs. and SS energy: 0.854 (S_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: -987.316928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.316928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.156417 (E_RNA) where: Base-Base interactions energy: -678.619 where: short stacking energy: -299.019 Base-Backbone interact. energy: 0.556 local terms energy: -310.093234 where: bonds (distance) C4'-P energy: -54.881 bonds (distance) P-C4' energy: -59.297 flat angles C4'-P-C4' energy: -72.236 flat angles P-C4'-P energy: -41.564 tors. eta vs tors. theta energy: -82.115 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: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -940.070910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.070910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.864928 (E_RNA) where: Base-Base interactions energy: -635.813 where: short stacking energy: -294.714 Base-Backbone interact. energy: 0.133 local terms energy: -305.184979 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -58.544 flat angles C4'-P-C4' energy: -67.308 flat angles P-C4'-P energy: -41.961 tors. eta vs tors. theta energy: -83.075 Dist. restrs. and SS energy: 0.794 (S_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: 139 Temperature: 1.150000 Total energy: -889.181021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.181021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.700881 (E_RNA) where: Base-Base interactions energy: -612.478 where: short stacking energy: -256.464 Base-Backbone interact. energy: 0.096 local terms energy: -277.318409 where: bonds (distance) C4'-P energy: -48.078 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -61.220 flat angles P-C4'-P energy: -46.073 tors. eta vs tors. theta energy: -73.227 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: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -812.748015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.748015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.490580 (E_RNA) where: Base-Base interactions energy: -540.617 where: short stacking energy: -228.861 Base-Backbone interact. energy: -1.850 local terms energy: -271.023268 where: bonds (distance) C4'-P energy: -53.139 bonds (distance) P-C4' energy: -62.919 flat angles C4'-P-C4' energy: -64.113 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -60.130 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: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -835.794648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.794648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.489369 (E_RNA) where: Base-Base interactions energy: -579.567 where: short stacking energy: -244.265 Base-Backbone interact. energy: -0.415 local terms energy: -256.508274 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -65.574 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -63.239 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: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -765.922749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.922749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.644682 (E_RNA) where: Base-Base interactions energy: -530.358 where: short stacking energy: -217.252 Base-Backbone interact. energy: 6.064 local terms energy: -245.350455 where: bonds (distance) C4'-P energy: -55.543 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -40.755 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 3.722 (S_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: 139 Temperature: 1.350000 Total energy: -760.643536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.643536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.572185 (E_RNA) where: Base-Base interactions energy: -517.797 where: short stacking energy: -225.413 Base-Backbone interact. energy: 0.250 local terms energy: -246.024996 where: bonds (distance) C4'-P energy: -50.876 bonds (distance) P-C4' energy: -60.112 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -51.612 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: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1122.713288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.713288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.469753 (E_RNA) where: Base-Base interactions energy: -770.270 where: short stacking energy: -330.454 Base-Backbone interact. energy: 0.901 local terms energy: -354.100930 where: bonds (distance) C4'-P energy: -57.261 bonds (distance) P-C4' energy: -71.755 flat angles C4'-P-C4' energy: -72.687 flat angles P-C4'-P energy: -48.477 tors. eta vs tors. theta energy: -103.920 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: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1067.984025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.984025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.174105 (E_RNA) where: Base-Base interactions energy: -723.997 where: short stacking energy: -285.147 Base-Backbone interact. energy: -0.778 local terms energy: -344.398522 where: bonds (distance) C4'-P energy: -69.914 bonds (distance) P-C4' energy: -68.324 flat angles C4'-P-C4' energy: -68.538 flat angles P-C4'-P energy: -49.989 tors. eta vs tors. theta energy: -87.634 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: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1043.637388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.637388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.577528 (E_RNA) where: Base-Base interactions energy: -723.539 where: short stacking energy: -296.190 Base-Backbone interact. energy: -0.032 local terms energy: -321.005858 where: bonds (distance) C4'-P energy: -54.961 bonds (distance) P-C4' energy: -61.749 flat angles C4'-P-C4' energy: -65.719 flat angles P-C4'-P energy: -45.717 tors. eta vs tors. theta energy: -92.861 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: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -970.942828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.942828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.561890 (E_RNA) where: Base-Base interactions energy: -662.686 where: short stacking energy: -298.438 Base-Backbone interact. energy: -0.429 local terms energy: -308.447341 where: bonds (distance) C4'-P energy: -60.378 bonds (distance) P-C4' energy: -51.127 flat angles C4'-P-C4' energy: -72.076 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -86.023 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: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -921.590434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.590434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.481386 (E_RNA) where: Base-Base interactions energy: -613.688 where: short stacking energy: -278.810 Base-Backbone interact. energy: 1.157 local terms energy: -309.950320 where: bonds (distance) C4'-P energy: -56.503 bonds (distance) P-C4' energy: -60.693 flat angles C4'-P-C4' energy: -65.854 flat angles P-C4'-P energy: -54.327 tors. eta vs tors. theta energy: -72.574 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: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -902.098670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.098670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.914083 (E_RNA) where: Base-Base interactions energy: -618.551 where: short stacking energy: -268.019 Base-Backbone interact. energy: -1.639 local terms energy: -282.724326 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -60.086 flat angles C4'-P-C4' energy: -66.178 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -71.076 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: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -872.646654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.646654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.577387 (E_RNA) where: Base-Base interactions energy: -589.171 where: short stacking energy: -246.764 Base-Backbone interact. energy: -0.578 local terms energy: -284.827948 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -65.191 flat angles C4'-P-C4' energy: -61.342 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -72.979 Dist. restrs. and SS energy: 1.931 (S_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: -816.864560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.864560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.124298 (E_RNA) where: Base-Base interactions energy: -568.316 where: short stacking energy: -258.684 Base-Backbone interact. energy: -2.162 local terms energy: -247.646196 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -65.902 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: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -776.943741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.943741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.565464 (E_RNA) where: Base-Base interactions energy: -508.154 where: short stacking energy: -207.717 Base-Backbone interact. energy: -0.821 local terms energy: -269.590482 where: bonds (distance) C4'-P energy: -56.053 bonds (distance) P-C4' energy: -66.328 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -55.739 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: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -723.892707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.892707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.575585 (E_RNA) where: Base-Base interactions energy: -483.609 where: short stacking energy: -213.525 Base-Backbone interact. energy: 2.003 local terms energy: -247.969820 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -63.452 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 5.683 (S_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: 141 Temperature: 0.900000 Total energy: -1135.990342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.990342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.176397 (E_RNA) where: Base-Base interactions energy: -785.120 where: short stacking energy: -341.593 Base-Backbone interact. energy: -2.494 local terms energy: -348.562375 where: bonds (distance) C4'-P energy: -56.365 bonds (distance) P-C4' energy: -71.357 flat angles C4'-P-C4' energy: -67.904 flat angles P-C4'-P energy: -50.738 tors. eta vs tors. theta energy: -102.198 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: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1067.558414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.558414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.642186 (E_RNA) where: Base-Base interactions energy: -731.123 where: short stacking energy: -324.461 Base-Backbone interact. energy: -0.567 local terms energy: -336.951903 where: bonds (distance) C4'-P energy: -64.913 bonds (distance) P-C4' energy: -56.830 flat angles C4'-P-C4' energy: -73.134 flat angles P-C4'-P energy: -45.215 tors. eta vs tors. theta energy: -96.860 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: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1043.078183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.078183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.622482 (E_RNA) where: Base-Base interactions energy: -726.857 where: short stacking energy: -303.486 Base-Backbone interact. energy: -0.858 local terms energy: -315.908055 where: bonds (distance) C4'-P energy: -58.694 bonds (distance) P-C4' energy: -56.019 flat angles C4'-P-C4' energy: -63.752 flat angles P-C4'-P energy: -43.554 tors. eta vs tors. theta energy: -93.890 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: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -944.811748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.811748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.057112 (E_RNA) where: Base-Base interactions energy: -631.286 where: short stacking energy: -295.501 Base-Backbone interact. energy: 0.705 local terms energy: -314.475426 where: bonds (distance) C4'-P energy: -62.637 bonds (distance) P-C4' energy: -64.056 flat angles C4'-P-C4' energy: -64.227 flat angles P-C4'-P energy: -44.388 tors. eta vs tors. theta energy: -79.167 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: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -912.657086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.657086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.067289 (E_RNA) where: Base-Base interactions energy: -616.924 where: short stacking energy: -282.083 Base-Backbone interact. energy: 0.439 local terms energy: -297.582747 where: bonds (distance) C4'-P energy: -61.257 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -68.698 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -78.028 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: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -862.580259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.580259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.804754 (E_RNA) where: Base-Base interactions energy: -608.674 where: short stacking energy: -261.939 Base-Backbone interact. energy: -0.563 local terms energy: -254.568168 where: bonds (distance) C4'-P energy: -58.101 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -65.134 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -66.831 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: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -876.189259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.189259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.855593 (E_RNA) where: Base-Base interactions energy: -597.672 where: short stacking energy: -265.039 Base-Backbone interact. energy: -0.852 local terms energy: -278.332141 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -46.295 tors. eta vs tors. theta energy: -76.669 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: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -833.193995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.193995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.003675 (E_RNA) where: Base-Base interactions energy: -563.496 where: short stacking energy: -245.367 Base-Backbone interact. energy: -1.855 local terms energy: -269.652904 where: bonds (distance) C4'-P energy: -59.295 bonds (distance) P-C4' energy: -55.041 flat angles C4'-P-C4' energy: -58.659 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -62.873 Dist. restrs. and SS energy: 1.810 (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: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -796.425855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.425855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.529735 (E_RNA) where: Base-Base interactions energy: -537.115 where: short stacking energy: -225.610 Base-Backbone interact. energy: 0.541 local terms energy: -260.955457 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -54.839 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -40.820 tors. eta vs tors. theta energy: -63.714 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -759.776959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.776959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.456934 (E_RNA) where: Base-Base interactions energy: -523.089 where: short stacking energy: -215.498 Base-Backbone interact. energy: 1.536 local terms energy: -239.904523 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -58.425 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -57.320 Dist. restrs. and SS energy: 1.680 (S_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: 142 Temperature: 0.900000 Total energy: -1125.503457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.503457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.151200 (E_RNA) where: Base-Base interactions energy: -769.168 where: short stacking energy: -327.806 Base-Backbone interact. energy: -2.096 local terms energy: -354.887438 where: bonds (distance) C4'-P energy: -68.441 bonds (distance) P-C4' energy: -65.521 flat angles C4'-P-C4' energy: -65.511 flat angles P-C4'-P energy: -47.858 tors. eta vs tors. theta energy: -107.556 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1072.626909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.626909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.595121 (E_RNA) where: Base-Base interactions energy: -732.405 where: short stacking energy: -335.493 Base-Backbone interact. energy: -1.977 local terms energy: -340.212910 where: bonds (distance) C4'-P energy: -59.810 bonds (distance) P-C4' energy: -72.611 flat angles C4'-P-C4' energy: -66.461 flat angles P-C4'-P energy: -48.140 tors. eta vs tors. theta energy: -93.191 Dist. restrs. and SS energy: 1.968 (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: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1045.938220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.938220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.001030 (E_RNA) where: Base-Base interactions energy: -720.569 where: short stacking energy: -319.299 Base-Backbone interact. energy: -1.917 local terms energy: -324.514639 where: bonds (distance) C4'-P energy: -62.767 bonds (distance) P-C4' energy: -56.421 flat angles C4'-P-C4' energy: -71.075 flat angles P-C4'-P energy: -46.848 tors. eta vs tors. theta energy: -87.403 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: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -952.806440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.806440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.274350 (E_RNA) where: Base-Base interactions energy: -643.351 where: short stacking energy: -280.088 Base-Backbone interact. energy: -0.757 local terms energy: -309.166963 where: bonds (distance) C4'-P energy: -54.394 bonds (distance) P-C4' energy: -65.231 flat angles C4'-P-C4' energy: -71.208 flat angles P-C4'-P energy: -47.218 tors. eta vs tors. theta energy: -71.116 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: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -891.874688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.874688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.164300 (E_RNA) where: Base-Base interactions energy: -604.634 where: short stacking energy: -255.636 Base-Backbone interact. energy: -3.997 local terms energy: -284.532811 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -58.751 flat angles C4'-P-C4' energy: -64.331 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -70.234 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: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -877.554984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.554984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.204602 (E_RNA) where: Base-Base interactions energy: -595.389 where: short stacking energy: -253.770 Base-Backbone interact. energy: 3.538 local terms energy: -286.353685 where: bonds (distance) C4'-P energy: -57.381 bonds (distance) P-C4' energy: -53.786 flat angles C4'-P-C4' energy: -62.243 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -76.044 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: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -877.182018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.182018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.575663 (E_RNA) where: Base-Base interactions energy: -588.991 where: short stacking energy: -250.872 Base-Backbone interact. energy: 0.471 local terms energy: -289.055375 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -61.849 flat angles C4'-P-C4' energy: -73.532 flat angles P-C4'-P energy: -41.325 tors. eta vs tors. theta energy: -66.030 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: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -794.271240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.271240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.415437 (E_RNA) where: Base-Base interactions energy: -545.275 where: short stacking energy: -249.142 Base-Backbone interact. energy: -1.625 local terms energy: -248.516157 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -41.440 tors. eta vs tors. theta energy: -65.169 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -802.075905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.075905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.763226 (E_RNA) where: Base-Base interactions energy: -551.338 where: short stacking energy: -244.244 Base-Backbone interact. energy: -0.686 local terms energy: -252.739131 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -62.004 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: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -775.250824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.250824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.203868 (E_RNA) where: Base-Base interactions energy: -535.697 where: short stacking energy: -229.035 Base-Backbone interact. energy: 0.484 local terms energy: -241.991147 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -56.383 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -57.496 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: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1124.964957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.964957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.863801 (E_RNA) where: Base-Base interactions energy: -768.392 where: short stacking energy: -327.311 Base-Backbone interact. energy: -2.598 local terms energy: -354.873781 where: bonds (distance) C4'-P energy: -70.863 bonds (distance) P-C4' energy: -60.711 flat angles C4'-P-C4' energy: -76.581 flat angles P-C4'-P energy: -50.868 tors. eta vs tors. theta energy: -95.850 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1050.104443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.104443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.956976 (E_RNA) where: Base-Base interactions energy: -717.986 where: short stacking energy: -308.478 Base-Backbone interact. energy: -1.685 local terms energy: -331.285654 where: bonds (distance) C4'-P energy: -57.807 bonds (distance) P-C4' energy: -68.082 flat angles C4'-P-C4' energy: -70.868 flat angles P-C4'-P energy: -43.069 tors. eta vs tors. theta energy: -91.459 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: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1035.121744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.121744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.436282 (E_RNA) where: Base-Base interactions energy: -713.369 where: short stacking energy: -293.163 Base-Backbone interact. energy: -0.590 local terms energy: -322.477321 where: bonds (distance) C4'-P energy: -55.838 bonds (distance) P-C4' energy: -68.228 flat angles C4'-P-C4' energy: -67.250 flat angles P-C4'-P energy: -48.125 tors. eta vs tors. theta energy: -83.036 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: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -954.068850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.068850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.058865 (E_RNA) where: Base-Base interactions energy: -651.699 where: short stacking energy: -283.931 Base-Backbone interact. energy: -1.074 local terms energy: -302.286151 where: bonds (distance) C4'-P energy: -57.341 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -65.191 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -82.463 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: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -930.057897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.057897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.984422 (E_RNA) where: Base-Base interactions energy: -637.931 where: short stacking energy: -276.395 Base-Backbone interact. energy: 0.241 local terms energy: -293.293852 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -62.707 flat angles C4'-P-C4' energy: -66.182 flat angles P-C4'-P energy: -44.852 tors. eta vs tors. theta energy: -71.977 Dist. restrs. and SS energy: 0.927 (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: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -924.504783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.504783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.306843 (E_RNA) where: Base-Base interactions energy: -634.301 where: short stacking energy: -284.251 Base-Backbone interact. energy: -2.189 local terms energy: -288.816063 where: bonds (distance) C4'-P energy: -58.419 bonds (distance) P-C4' energy: -58.297 flat angles C4'-P-C4' energy: -58.296 flat angles P-C4'-P energy: -44.179 tors. eta vs tors. theta energy: -69.624 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: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -847.132825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.132825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.535130 (E_RNA) where: Base-Base interactions energy: -554.918 where: short stacking energy: -246.034 Base-Backbone interact. energy: -0.783 local terms energy: -291.833908 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -61.361 flat angles C4'-P-C4' energy: -66.443 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -74.992 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: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -828.787859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.787859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.481990 (E_RNA) where: Base-Base interactions energy: -562.588 where: short stacking energy: -240.848 Base-Backbone interact. energy: -2.014 local terms energy: -264.879615 where: bonds (distance) C4'-P energy: -54.044 bonds (distance) P-C4' energy: -59.951 flat angles C4'-P-C4' energy: -52.973 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -63.544 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: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -785.333477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.333477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.563665 (E_RNA) where: Base-Base interactions energy: -523.612 where: short stacking energy: -236.727 Base-Backbone interact. energy: -0.220 local terms energy: -264.731853 where: bonds (distance) C4'-P energy: -70.083 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -65.816 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -60.041 Dist. restrs. and SS energy: 3.230 (S_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: 143 Temperature: 1.350000 Total energy: -769.775099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.775099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.428651 (E_RNA) where: Base-Base interactions energy: -522.924 where: short stacking energy: -218.280 Base-Backbone interact. energy: 3.217 local terms energy: -250.721569 where: bonds (distance) C4'-P energy: -60.628 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -58.953 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -55.886 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: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1061.206719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.206719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.362663 (E_RNA) where: Base-Base interactions energy: -719.547 where: short stacking energy: -307.037 Base-Backbone interact. energy: 0.039 local terms energy: -342.854389 where: bonds (distance) C4'-P energy: -59.127 bonds (distance) P-C4' energy: -72.305 flat angles C4'-P-C4' energy: -77.338 flat angles P-C4'-P energy: -45.166 tors. eta vs tors. theta energy: -88.918 Dist. restrs. and SS energy: 1.156 (S_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: 144 Temperature: 0.950000 Total energy: -1095.870551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.870551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.594823 (E_RNA) where: Base-Base interactions energy: -761.006 where: short stacking energy: -318.255 Base-Backbone interact. energy: -2.355 local terms energy: -333.233869 where: bonds (distance) C4'-P energy: -64.786 bonds (distance) P-C4' energy: -59.312 flat angles C4'-P-C4' energy: -72.844 flat angles P-C4'-P energy: -44.297 tors. eta vs tors. theta energy: -91.995 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: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1062.323592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.323592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.140000 (E_RNA) where: Base-Base interactions energy: -737.932 where: short stacking energy: -319.302 Base-Backbone interact. energy: -0.389 local terms energy: -324.818892 where: bonds (distance) C4'-P energy: -62.963 bonds (distance) P-C4' energy: -67.998 flat angles C4'-P-C4' energy: -66.609 flat angles P-C4'-P energy: -41.100 tors. eta vs tors. theta energy: -86.149 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: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1010.295185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.295185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.943662 (E_RNA) where: Base-Base interactions energy: -688.903 where: short stacking energy: -307.932 Base-Backbone interact. energy: -1.466 local terms energy: -321.575190 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -59.230 flat angles C4'-P-C4' energy: -72.203 flat angles P-C4'-P energy: -47.222 tors. eta vs tors. theta energy: -91.102 Dist. restrs. and SS energy: 1.648 (S_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: 144 Temperature: 1.100000 Total energy: -971.691736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.691736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.208267 (E_RNA) where: Base-Base interactions energy: -684.564 where: short stacking energy: -290.376 Base-Backbone interact. energy: -2.693 local terms energy: -284.951237 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -62.638 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -81.322 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: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -881.037256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.037256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.689020 (E_RNA) where: Base-Base interactions energy: -599.305 where: short stacking energy: -248.235 Base-Backbone interact. energy: 0.460 local terms energy: -282.844592 where: bonds (distance) C4'-P energy: -52.938 bonds (distance) P-C4' energy: -59.063 flat angles C4'-P-C4' energy: -62.308 flat angles P-C4'-P energy: -43.827 tors. eta vs tors. theta energy: -64.709 Dist. restrs. and SS energy: 0.652 (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: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -852.952865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.952865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.534788 (E_RNA) where: Base-Base interactions energy: -596.852 where: short stacking energy: -247.087 Base-Backbone interact. energy: -1.178 local terms energy: -255.504638 where: bonds (distance) C4'-P energy: -57.389 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -54.585 flat angles P-C4'-P energy: -46.134 tors. eta vs tors. theta energy: -56.566 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: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -821.305191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.305191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.327570 (E_RNA) where: Base-Base interactions energy: -548.609 where: short stacking energy: -234.047 Base-Backbone interact. energy: -0.989 local terms energy: -273.729809 where: bonds (distance) C4'-P energy: -52.964 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -67.379 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -62.612 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: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -785.740893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.740893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.768932 (E_RNA) where: Base-Base interactions energy: -537.184 where: short stacking energy: -222.092 Base-Backbone interact. energy: -0.433 local terms energy: -249.151721 where: bonds (distance) C4'-P energy: -54.584 bonds (distance) P-C4' energy: -58.207 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -56.348 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: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -785.039498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.039498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.011096 (E_RNA) where: Base-Base interactions energy: -538.012 where: short stacking energy: -221.151 Base-Backbone interact. energy: 3.160 local terms energy: -251.158889 where: bonds (distance) C4'-P energy: -57.851 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -58.703 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: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1091.379465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.379465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.685004 (E_RNA) where: Base-Base interactions energy: -739.876 where: short stacking energy: -342.462 Base-Backbone interact. energy: -0.592 local terms energy: -353.216686 where: bonds (distance) C4'-P energy: -66.684 bonds (distance) P-C4' energy: -66.180 flat angles C4'-P-C4' energy: -75.320 flat angles P-C4'-P energy: -46.875 tors. eta vs tors. theta energy: -98.158 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1086.016406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.016406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.760370 (E_RNA) where: Base-Base interactions energy: -755.772 where: short stacking energy: -334.965 Base-Backbone interact. energy: -1.369 local terms energy: -329.620057 where: bonds (distance) C4'-P energy: -60.863 bonds (distance) P-C4' energy: -67.587 flat angles C4'-P-C4' energy: -67.348 flat angles P-C4'-P energy: -42.212 tors. eta vs tors. theta energy: -91.610 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: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1045.585919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.585919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.267838 (E_RNA) where: Base-Base interactions energy: -714.761 where: short stacking energy: -329.914 Base-Backbone interact. energy: 1.599 local terms energy: -333.106091 where: bonds (distance) C4'-P energy: -61.225 bonds (distance) P-C4' energy: -66.210 flat angles C4'-P-C4' energy: -72.458 flat angles P-C4'-P energy: -42.224 tors. eta vs tors. theta energy: -90.989 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: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -979.528751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.528751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.414672 (E_RNA) where: Base-Base interactions energy: -659.211 where: short stacking energy: -311.157 Base-Backbone interact. energy: 1.414 local terms energy: -322.618148 where: bonds (distance) C4'-P energy: -63.649 bonds (distance) P-C4' energy: -60.303 flat angles C4'-P-C4' energy: -61.749 flat angles P-C4'-P energy: -53.522 tors. eta vs tors. theta energy: -83.396 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: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -916.513955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.513955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.918952 (E_RNA) where: Base-Base interactions energy: -624.479 where: short stacking energy: -280.037 Base-Backbone interact. energy: -0.438 local terms energy: -293.002274 where: bonds (distance) C4'-P energy: -63.909 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -63.901 flat angles P-C4'-P energy: -45.137 tors. eta vs tors. theta energy: -67.390 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: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -879.416057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.416057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.207054 (E_RNA) where: Base-Base interactions energy: -601.653 where: short stacking energy: -271.717 Base-Backbone interact. energy: -1.109 local terms energy: -277.444719 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -67.956 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -76.449 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: 145 Temperature: 1.200000 Total energy: -874.095215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.095215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.129767 (E_RNA) where: Base-Base interactions energy: -599.782 where: short stacking energy: -242.702 Base-Backbone interact. energy: 3.153 local terms energy: -279.500676 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -59.701 flat angles C4'-P-C4' energy: -58.679 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -71.805 Dist. restrs. and SS energy: 2.035 (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: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -836.373356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.373356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.631467 (E_RNA) where: Base-Base interactions energy: -572.464 where: short stacking energy: -247.411 Base-Backbone interact. energy: 3.302 local terms energy: -268.469508 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -56.464 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -66.280 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: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -795.564535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.564535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.849285 (E_RNA) where: Base-Base interactions energy: -547.741 where: short stacking energy: -219.752 Base-Backbone interact. energy: 0.116 local terms energy: -249.224011 where: bonds (distance) C4'-P energy: -53.976 bonds (distance) P-C4' energy: -53.606 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -60.446 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: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -756.699400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.699400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.630485 (E_RNA) where: Base-Base interactions energy: -520.134 where: short stacking energy: -223.807 Base-Backbone interact. energy: -1.858 local terms energy: -237.638236 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -59.230 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1075.490528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.490528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.038823 (E_RNA) where: Base-Base interactions energy: -734.988 where: short stacking energy: -327.921 Base-Backbone interact. energy: -1.387 local terms energy: -339.664039 where: bonds (distance) C4'-P energy: -60.580 bonds (distance) P-C4' energy: -65.335 flat angles C4'-P-C4' energy: -72.184 flat angles P-C4'-P energy: -50.607 tors. eta vs tors. theta energy: -90.959 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: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1085.833501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.833501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.470045 (E_RNA) where: Base-Base interactions energy: -747.818 where: short stacking energy: -336.311 Base-Backbone interact. energy: -2.122 local terms energy: -337.529774 where: bonds (distance) C4'-P energy: -57.902 bonds (distance) P-C4' energy: -57.855 flat angles C4'-P-C4' energy: -71.572 flat angles P-C4'-P energy: -46.034 tors. eta vs tors. theta energy: -104.166 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: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1052.495458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.495458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.195031 (E_RNA) where: Base-Base interactions energy: -715.822 where: short stacking energy: -316.327 Base-Backbone interact. energy: -0.561 local terms energy: -336.811699 where: bonds (distance) C4'-P energy: -65.807 bonds (distance) P-C4' energy: -58.804 flat angles C4'-P-C4' energy: -69.092 flat angles P-C4'-P energy: -44.223 tors. eta vs tors. theta energy: -98.886 Dist. restrs. and SS energy: 0.700 (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: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -973.267371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.267371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.345377 (E_RNA) where: Base-Base interactions energy: -657.087 where: short stacking energy: -289.871 Base-Backbone interact. energy: -0.835 local terms energy: -318.422694 where: bonds (distance) C4'-P energy: -55.182 bonds (distance) P-C4' energy: -64.809 flat angles C4'-P-C4' energy: -63.445 flat angles P-C4'-P energy: -49.401 tors. eta vs tors. theta energy: -85.586 Dist. restrs. and SS energy: 3.078 (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: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -931.050684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.050684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.060173 (E_RNA) where: Base-Base interactions energy: -635.181 where: short stacking energy: -283.249 Base-Backbone interact. energy: 0.035 local terms energy: -296.914847 where: bonds (distance) C4'-P energy: -63.595 bonds (distance) P-C4' energy: -55.318 flat angles C4'-P-C4' energy: -61.632 flat angles P-C4'-P energy: -45.231 tors. eta vs tors. theta energy: -71.138 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: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -853.366081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.366081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.641437 (E_RNA) where: Base-Base interactions energy: -565.251 where: short stacking energy: -223.648 Base-Backbone interact. energy: -1.611 local terms energy: -286.779831 where: bonds (distance) C4'-P energy: -57.024 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -63.459 flat angles P-C4'-P energy: -45.418 tors. eta vs tors. theta energy: -62.432 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -870.122497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.122497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.058643 (E_RNA) where: Base-Base interactions energy: -595.342 where: short stacking energy: -251.527 Base-Backbone interact. energy: 0.058 local terms energy: -275.775151 where: bonds (distance) C4'-P energy: -54.392 bonds (distance) P-C4' energy: -53.083 flat angles C4'-P-C4' energy: -57.342 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -75.884 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: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -784.834934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.834934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.540290 (E_RNA) where: Base-Base interactions energy: -520.160 where: short stacking energy: -222.708 Base-Backbone interact. energy: -0.883 local terms energy: -264.497553 where: bonds (distance) C4'-P energy: -62.517 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -59.191 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -53.487 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: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -779.964397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.964397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.500665 (E_RNA) where: Base-Base interactions energy: -514.747 where: short stacking energy: -218.355 Base-Backbone interact. energy: -1.597 local terms energy: -265.156295 where: bonds (distance) C4'-P energy: -52.885 bonds (distance) P-C4' energy: -63.353 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -45.175 tors. eta vs tors. theta energy: -48.441 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: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -757.025371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.025371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.869838 (E_RNA) where: Base-Base interactions energy: -510.492 where: short stacking energy: -217.177 Base-Backbone interact. energy: 1.943 local terms energy: -249.320413 where: bonds (distance) C4'-P energy: -52.249 bonds (distance) P-C4' energy: -62.143 flat angles C4'-P-C4' energy: -51.271 flat angles P-C4'-P energy: -40.785 tors. eta vs tors. theta energy: -42.873 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: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1099.173579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.173579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.274308 (E_RNA) where: Base-Base interactions energy: -761.221 where: short stacking energy: -314.652 Base-Backbone interact. energy: 1.862 local terms energy: -340.915589 where: bonds (distance) C4'-P energy: -71.889 bonds (distance) P-C4' energy: -61.257 flat angles C4'-P-C4' energy: -69.208 flat angles P-C4'-P energy: -51.622 tors. eta vs tors. theta energy: -86.939 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1075.711294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.711294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.260977 (E_RNA) where: Base-Base interactions energy: -731.889 where: short stacking energy: -332.467 Base-Backbone interact. energy: -0.419 local terms energy: -343.952584 where: bonds (distance) C4'-P energy: -70.703 bonds (distance) P-C4' energy: -58.828 flat angles C4'-P-C4' energy: -75.200 flat angles P-C4'-P energy: -41.157 tors. eta vs tors. theta energy: -98.064 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: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1072.949717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.949717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.175374 (E_RNA) where: Base-Base interactions energy: -723.956 where: short stacking energy: -312.841 Base-Backbone interact. energy: -1.796 local terms energy: -348.423689 where: bonds (distance) C4'-P energy: -58.465 bonds (distance) P-C4' energy: -69.307 flat angles C4'-P-C4' energy: -69.285 flat angles P-C4'-P energy: -50.156 tors. eta vs tors. theta energy: -101.210 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: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -982.406471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.406471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.307428 (E_RNA) where: Base-Base interactions energy: -657.713 where: short stacking energy: -292.864 Base-Backbone interact. energy: 1.479 local terms energy: -329.073075 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -76.309 flat angles P-C4'-P energy: -52.672 tors. eta vs tors. theta energy: -91.099 Dist. restrs. and SS energy: 2.901 (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: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -963.510224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.510224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.354085 (E_RNA) where: Base-Base interactions energy: -657.093 where: short stacking energy: -289.095 Base-Backbone interact. energy: 0.147 local terms energy: -307.407173 where: bonds (distance) C4'-P energy: -53.802 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -67.743 flat angles P-C4'-P energy: -44.611 tors. eta vs tors. theta energy: -82.186 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: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -896.144900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.144900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.556207 (E_RNA) where: Base-Base interactions energy: -611.121 where: short stacking energy: -250.143 Base-Backbone interact. energy: -0.423 local terms energy: -286.012510 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -53.012 flat angles C4'-P-C4' energy: -64.221 flat angles P-C4'-P energy: -46.858 tors. eta vs tors. theta energy: -72.949 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: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -854.810166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.810166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.916486 (E_RNA) where: Base-Base interactions energy: -596.143 where: short stacking energy: -251.487 Base-Backbone interact. energy: -2.334 local terms energy: -257.439027 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -62.721 flat angles C4'-P-C4' energy: -60.478 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -57.699 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: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -837.122699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.122699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.012864 (E_RNA) where: Base-Base interactions energy: -559.940 where: short stacking energy: -250.556 Base-Backbone interact. energy: -0.597 local terms energy: -277.475829 where: bonds (distance) C4'-P energy: -59.522 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -65.039 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -80.653 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: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -794.950215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.950215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.306230 (E_RNA) where: Base-Base interactions energy: -531.711 where: short stacking energy: -236.105 Base-Backbone interact. energy: -0.765 local terms energy: -263.829846 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -63.196 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -61.410 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: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -766.149699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.149699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.746731 (E_RNA) where: Base-Base interactions energy: -523.865 where: short stacking energy: -213.110 Base-Backbone interact. energy: 1.637 local terms energy: -244.518790 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -57.606 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -59.018 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: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1107.004774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.004774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.134702 (E_RNA) where: Base-Base interactions energy: -759.274 where: short stacking energy: -314.840 Base-Backbone interact. energy: -1.548 local terms energy: -346.312677 where: bonds (distance) C4'-P energy: -59.320 bonds (distance) P-C4' energy: -67.407 flat angles C4'-P-C4' energy: -75.337 flat angles P-C4'-P energy: -48.118 tors. eta vs tors. theta energy: -96.130 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. 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: -1071.122877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.122877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.884115 (E_RNA) where: Base-Base interactions energy: -750.548 where: short stacking energy: -300.816 Base-Backbone interact. energy: -0.121 local terms energy: -321.215214 where: bonds (distance) C4'-P energy: -61.162 bonds (distance) P-C4' energy: -68.655 flat angles C4'-P-C4' energy: -61.696 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -86.406 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: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1038.161581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.161581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.725471 (E_RNA) where: Base-Base interactions energy: -721.006 where: short stacking energy: -321.026 Base-Backbone interact. energy: -0.930 local terms energy: -316.789038 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -61.247 flat angles C4'-P-C4' energy: -64.806 flat angles P-C4'-P energy: -48.861 tors. eta vs tors. theta energy: -94.517 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: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1011.322172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.322172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.800558 (E_RNA) where: Base-Base interactions energy: -686.125 where: short stacking energy: -305.719 Base-Backbone interact. energy: -0.770 local terms energy: -328.906024 where: bonds (distance) C4'-P energy: -71.199 bonds (distance) P-C4' energy: -58.478 flat angles C4'-P-C4' energy: -68.014 flat angles P-C4'-P energy: -42.439 tors. eta vs tors. theta energy: -88.776 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: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -964.146264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.146264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.164747 (E_RNA) where: Base-Base interactions energy: -655.504 where: short stacking energy: -285.904 Base-Backbone interact. energy: -0.489 local terms energy: -309.171149 where: bonds (distance) C4'-P energy: -60.919 bonds (distance) P-C4' energy: -54.491 flat angles C4'-P-C4' energy: -65.707 flat angles P-C4'-P energy: -42.508 tors. eta vs tors. theta energy: -85.547 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: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -893.285363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.285363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.595635 (E_RNA) where: Base-Base interactions energy: -628.250 where: short stacking energy: -269.598 Base-Backbone interact. energy: 0.196 local terms energy: -267.541633 where: bonds (distance) C4'-P energy: -51.903 bonds (distance) P-C4' energy: -53.457 flat angles C4'-P-C4' energy: -55.868 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -71.319 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: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -892.773916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.773916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.005068 (E_RNA) where: Base-Base interactions energy: -577.444 where: short stacking energy: -249.391 Base-Backbone interact. energy: 0.219 local terms energy: -316.779339 where: bonds (distance) C4'-P energy: -73.797 bonds (distance) P-C4' energy: -70.963 flat angles C4'-P-C4' energy: -63.782 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -65.610 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: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -819.914089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.914089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.003065 (E_RNA) where: Base-Base interactions energy: -559.106 where: short stacking energy: -240.876 Base-Backbone interact. energy: -0.057 local terms energy: -261.839644 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -57.552 flat angles C4'-P-C4' energy: -65.456 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -65.709 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: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -774.729352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.729352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.145688 (E_RNA) where: Base-Base interactions energy: -536.402 where: short stacking energy: -216.987 Base-Backbone interact. energy: -2.143 local terms energy: -237.600755 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -58.315 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -55.815 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: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -749.247514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.247514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.408953 (E_RNA) where: Base-Base interactions energy: -531.261 where: short stacking energy: -227.266 Base-Backbone interact. energy: 0.821 local terms energy: -225.969156 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -53.274 Dist. restrs. and SS energy: 7.161 (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: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1120.656276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.656276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.902034 (E_RNA) where: Base-Base interactions energy: -759.709 where: short stacking energy: -329.696 Base-Backbone interact. energy: -1.067 local terms energy: -360.126332 where: bonds (distance) C4'-P energy: -65.301 bonds (distance) P-C4' energy: -66.810 flat angles C4'-P-C4' energy: -76.273 flat angles P-C4'-P energy: -52.616 tors. eta vs tors. theta energy: -99.126 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: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1083.565413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.565413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.864360 (E_RNA) where: Base-Base interactions energy: -735.814 where: short stacking energy: -330.036 Base-Backbone interact. energy: -2.613 local terms energy: -352.436912 where: bonds (distance) C4'-P energy: -63.622 bonds (distance) P-C4' energy: -62.408 flat angles C4'-P-C4' energy: -72.068 flat angles P-C4'-P energy: -51.704 tors. eta vs tors. theta energy: -102.635 Dist. restrs. and SS energy: 7.299 (S_DIST_RNA) chem. 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: -1062.399987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.399987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.342050 (E_RNA) where: Base-Base interactions energy: -742.769 where: short stacking energy: -328.576 Base-Backbone interact. energy: -0.651 local terms energy: -319.922068 where: bonds (distance) C4'-P energy: -63.529 bonds (distance) P-C4' energy: -59.700 flat angles C4'-P-C4' energy: -69.018 flat angles P-C4'-P energy: -40.988 tors. eta vs tors. theta energy: -86.688 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: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -954.191080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.191080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.349019 (E_RNA) where: Base-Base interactions energy: -639.789 where: short stacking energy: -268.107 Base-Backbone interact. energy: -0.652 local terms energy: -314.908544 where: bonds (distance) C4'-P energy: -58.655 bonds (distance) P-C4' energy: -66.791 flat angles C4'-P-C4' energy: -66.348 flat angles P-C4'-P energy: -45.320 tors. eta vs tors. theta energy: -77.794 Dist. restrs. and SS energy: 1.158 (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: 149 Temperature: 1.100000 Total energy: -957.217192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.217192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.042515 (E_RNA) where: Base-Base interactions energy: -671.565 where: short stacking energy: -282.685 Base-Backbone interact. energy: -1.153 local terms energy: -285.325116 where: bonds (distance) C4'-P energy: -50.905 bonds (distance) P-C4' energy: -57.256 flat angles C4'-P-C4' energy: -57.038 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -87.478 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: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -883.340211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.340211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.931792 (E_RNA) where: Base-Base interactions energy: -595.696 where: short stacking energy: -254.821 Base-Backbone interact. energy: -0.977 local terms energy: -287.258483 where: bonds (distance) C4'-P energy: -57.333 bonds (distance) P-C4' energy: -60.920 flat angles C4'-P-C4' energy: -70.145 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -61.936 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: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -879.786665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.786665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.842176 (E_RNA) where: Base-Base interactions energy: -591.748 where: short stacking energy: -254.961 Base-Backbone interact. energy: -0.476 local terms energy: -288.618443 where: bonds (distance) C4'-P energy: -54.826 bonds (distance) P-C4' energy: -52.949 flat angles C4'-P-C4' energy: -63.249 flat angles P-C4'-P energy: -46.545 tors. eta vs tors. theta energy: -71.049 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: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -799.811401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.811401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.070918 (E_RNA) where: Base-Base interactions energy: -560.721 where: short stacking energy: -232.256 Base-Backbone interact. energy: 0.907 local terms energy: -241.257577 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -56.593 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -56.956 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: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -796.966453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.966453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.521855 (E_RNA) where: Base-Base interactions energy: -538.917 where: short stacking energy: -222.191 Base-Backbone interact. energy: -2.392 local terms energy: -256.212432 where: bonds (distance) C4'-P energy: -59.001 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -55.992 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -60.506 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: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -740.657831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.657831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.108935 (E_RNA) where: Base-Base interactions energy: -502.843 where: short stacking energy: -203.498 Base-Backbone interact. energy: 3.568 local terms energy: -246.833915 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -58.441 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -56.879 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1111.178509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.178509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.516352 (E_RNA) where: Base-Base interactions energy: -752.887 where: short stacking energy: -312.360 Base-Backbone interact. energy: -1.721 local terms energy: -356.908792 where: bonds (distance) C4'-P energy: -73.495 bonds (distance) P-C4' energy: -65.689 flat angles C4'-P-C4' energy: -67.005 flat angles P-C4'-P energy: -51.828 tors. eta vs tors. theta energy: -98.891 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: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1129.034136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.034136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.627209 (E_RNA) where: Base-Base interactions energy: -776.007 where: short stacking energy: -326.261 Base-Backbone interact. energy: -1.634 local terms energy: -354.986461 where: bonds (distance) C4'-P energy: -64.812 bonds (distance) P-C4' energy: -63.964 flat angles C4'-P-C4' energy: -76.978 flat angles P-C4'-P energy: -48.711 tors. eta vs tors. theta energy: -100.522 Dist. restrs. and SS energy: 3.593 (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: 150 Temperature: 1.000000 Total energy: -1002.305012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.305012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.177582 (E_RNA) where: Base-Base interactions energy: -676.096 where: short stacking energy: -292.728 Base-Backbone interact. energy: -1.669 local terms energy: -325.413245 where: bonds (distance) C4'-P energy: -70.010 bonds (distance) P-C4' energy: -65.551 flat angles C4'-P-C4' energy: -65.817 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -90.603 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: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1062.642184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.642184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.575049 (E_RNA) where: Base-Base interactions energy: -739.853 where: short stacking energy: -304.431 Base-Backbone interact. energy: -1.308 local terms energy: -322.413565 where: bonds (distance) C4'-P energy: -58.049 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -71.465 flat angles P-C4'-P energy: -50.774 tors. eta vs tors. theta energy: -89.236 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: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -967.676456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.676456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.456469 (E_RNA) where: Base-Base interactions energy: -646.895 where: short stacking energy: -300.365 Base-Backbone interact. energy: -1.723 local terms energy: -319.838569 where: bonds (distance) C4'-P energy: -58.565 bonds (distance) P-C4' energy: -65.885 flat angles C4'-P-C4' energy: -68.457 flat angles P-C4'-P energy: -41.447 tors. eta vs tors. theta energy: -85.484 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: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -904.736803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.736803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.296861 (E_RNA) where: Base-Base interactions energy: -621.235 where: short stacking energy: -263.879 Base-Backbone interact. energy: -1.295 local terms energy: -284.766777 where: bonds (distance) C4'-P energy: -51.426 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -70.317 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -79.106 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -868.956590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.956590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.546478 (E_RNA) where: Base-Base interactions energy: -589.510 where: short stacking energy: -252.411 Base-Backbone interact. energy: -0.348 local terms energy: -279.688335 where: bonds (distance) C4'-P energy: -54.997 bonds (distance) P-C4' energy: -54.790 flat angles C4'-P-C4' energy: -60.020 flat angles P-C4'-P energy: -40.491 tors. eta vs tors. theta energy: -69.390 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: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -798.441345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.441345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.393374 (E_RNA) where: Base-Base interactions energy: -531.476 where: short stacking energy: -222.273 Base-Backbone interact. energy: -0.424 local terms energy: -267.492949 where: bonds (distance) C4'-P energy: -54.008 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -62.539 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -57.931 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: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -815.522773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.522773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.596670 (E_RNA) where: Base-Base interactions energy: -554.888 where: short stacking energy: -242.016 Base-Backbone interact. energy: 2.026 local terms energy: -263.735068 where: bonds (distance) C4'-P energy: -59.014 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -57.579 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -68.026 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: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -758.318146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.318146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.364878 (E_RNA) where: Base-Base interactions energy: -513.168 where: short stacking energy: -228.554 Base-Backbone interact. energy: 2.198 local terms energy: -250.394732 where: bonds (distance) C4'-P energy: -60.474 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -54.415 Dist. restrs. and SS energy: 3.047 (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: 151 Temperature: 0.900000 Total energy: -1137.976201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.976201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.687448 (E_RNA) where: Base-Base interactions energy: -775.039 where: short stacking energy: -320.030 Base-Backbone interact. energy: -0.749 local terms energy: -362.899615 where: bonds (distance) C4'-P energy: -61.655 bonds (distance) P-C4' energy: -72.871 flat angles C4'-P-C4' energy: -75.703 flat angles P-C4'-P energy: -51.788 tors. eta vs tors. theta energy: -100.882 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: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1111.878434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.878434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.600927 (E_RNA) where: Base-Base interactions energy: -761.130 where: short stacking energy: -320.422 Base-Backbone interact. energy: -3.031 local terms energy: -350.439842 where: bonds (distance) C4'-P energy: -63.890 bonds (distance) P-C4' energy: -66.889 flat angles C4'-P-C4' energy: -70.617 flat angles P-C4'-P energy: -49.673 tors. eta vs tors. theta energy: -99.371 Dist. restrs. and SS energy: 2.722 (S_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: 151 Temperature: 1.000000 Total energy: -983.236786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.236786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.637512 (E_RNA) where: Base-Base interactions energy: -660.756 where: short stacking energy: -291.295 Base-Backbone interact. energy: -0.212 local terms energy: -322.668867 where: bonds (distance) C4'-P energy: -65.964 bonds (distance) P-C4' energy: -57.917 flat angles C4'-P-C4' energy: -72.185 flat angles P-C4'-P energy: -42.715 tors. eta vs tors. theta energy: -83.888 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: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1068.146138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.146138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.908854 (E_RNA) where: Base-Base interactions energy: -739.537 where: short stacking energy: -309.764 Base-Backbone interact. energy: -0.472 local terms energy: -328.899757 where: bonds (distance) C4'-P energy: -65.966 bonds (distance) P-C4' energy: -56.692 flat angles C4'-P-C4' energy: -70.639 flat angles P-C4'-P energy: -51.871 tors. eta vs tors. theta energy: -83.731 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: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -954.523722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.523722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.083374 (E_RNA) where: Base-Base interactions energy: -643.984 where: short stacking energy: -278.564 Base-Backbone interact. energy: -1.082 local terms energy: -310.016922 where: bonds (distance) C4'-P energy: -62.131 bonds (distance) P-C4' energy: -64.475 flat angles C4'-P-C4' energy: -65.227 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -82.097 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: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -884.652953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.652953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.352530 (E_RNA) where: Base-Base interactions energy: -591.063 where: short stacking energy: -266.144 Base-Backbone interact. energy: -0.536 local terms energy: -293.753671 where: bonds (distance) C4'-P energy: -65.422 bonds (distance) P-C4' energy: -57.588 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -75.165 Dist. restrs. and SS energy: 0.700 (S_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: 151 Temperature: 1.200000 Total energy: -851.883214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.883214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.409178 (E_RNA) where: Base-Base interactions energy: -589.739 where: short stacking energy: -251.136 Base-Backbone interact. energy: 0.226 local terms energy: -262.896255 where: bonds (distance) C4'-P energy: -59.659 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -60.521 flat angles P-C4'-P energy: -42.280 tors. eta vs tors. theta energy: -60.123 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: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -840.190570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.190570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.470774 (E_RNA) where: Base-Base interactions energy: -582.952 where: short stacking energy: -262.456 Base-Backbone interact. energy: -0.770 local terms energy: -257.748891 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -71.127 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -62.364 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: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -781.806871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.806871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.302073 (E_RNA) where: Base-Base interactions energy: -543.534 where: short stacking energy: -227.961 Base-Backbone interact. energy: 0.071 local terms energy: -239.838257 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -63.908 flat angles P-C4'-P energy: -42.134 tors. eta vs tors. theta energy: -54.118 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: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -782.443517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.443517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.871474 (E_RNA) where: Base-Base interactions energy: -523.199 where: short stacking energy: -209.957 Base-Backbone interact. energy: 2.890 local terms energy: -262.562671 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -62.336 flat angles C4'-P-C4' energy: -59.414 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -56.128 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: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1124.418230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.418230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.222539 (E_RNA) where: Base-Base interactions energy: -774.343 where: short stacking energy: -317.824 Base-Backbone interact. energy: 0.632 local terms energy: -354.512073 where: bonds (distance) C4'-P energy: -71.504 bonds (distance) P-C4' energy: -67.897 flat angles C4'-P-C4' energy: -76.621 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -96.116 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: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1111.699190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.699190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.503484 (E_RNA) where: Base-Base interactions energy: -756.333 where: short stacking energy: -324.523 Base-Backbone interact. energy: -1.246 local terms energy: -355.924166 where: bonds (distance) C4'-P energy: -69.933 bonds (distance) P-C4' energy: -62.077 flat angles C4'-P-C4' energy: -75.146 flat angles P-C4'-P energy: -47.338 tors. eta vs tors. theta energy: -101.430 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: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1079.097310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.097310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.579160 (E_RNA) where: Base-Base interactions energy: -742.472 where: short stacking energy: -311.851 Base-Backbone interact. energy: -0.454 local terms energy: -336.653538 where: bonds (distance) C4'-P energy: -67.992 bonds (distance) P-C4' energy: -63.809 flat angles C4'-P-C4' energy: -74.464 flat angles P-C4'-P energy: -42.786 tors. eta vs tors. theta energy: -87.603 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -999.819037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.819037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.334685 (E_RNA) where: Base-Base interactions energy: -686.580 where: short stacking energy: -311.015 Base-Backbone interact. energy: -0.741 local terms energy: -313.013512 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -71.715 flat angles P-C4'-P energy: -43.481 tors. eta vs tors. theta energy: -93.485 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: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -954.708193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.708193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.078412 (E_RNA) where: Base-Base interactions energy: -649.706 where: short stacking energy: -275.939 Base-Backbone interact. energy: -0.565 local terms energy: -304.808307 where: bonds (distance) C4'-P energy: -60.875 bonds (distance) P-C4' energy: -60.669 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -46.542 tors. eta vs tors. theta energy: -83.166 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: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -875.818946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.818946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.191644 (E_RNA) where: Base-Base interactions energy: -603.048 where: short stacking energy: -254.209 Base-Backbone interact. energy: -0.139 local terms energy: -273.004968 where: bonds (distance) C4'-P energy: -54.853 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -63.395 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -72.189 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: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -843.906656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.906656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.525846 (E_RNA) where: Base-Base interactions energy: -568.675 where: short stacking energy: -233.804 Base-Backbone interact. energy: -0.634 local terms energy: -276.217149 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -64.342 flat angles C4'-P-C4' energy: -65.609 flat angles P-C4'-P energy: -40.451 tors. eta vs tors. theta energy: -58.154 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: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -784.872901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.872901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.767951 (E_RNA) where: Base-Base interactions energy: -541.185 where: short stacking energy: -217.317 Base-Backbone interact. energy: 0.922 local terms energy: -245.505359 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -45.478 tors. eta vs tors. theta energy: -40.378 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: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -789.697006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.697006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.429635 (E_RNA) where: Base-Base interactions energy: -523.834 where: short stacking energy: -233.113 Base-Backbone interact. energy: -1.167 local terms energy: -266.428104 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -66.445 flat angles C4'-P-C4' energy: -61.867 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -62.350 Dist. restrs. and SS energy: 1.733 (S_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: 152 Temperature: 1.350000 Total energy: -768.412348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.412348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.631157 (E_RNA) where: Base-Base interactions energy: -518.433 where: short stacking energy: -219.244 Base-Backbone interact. energy: -1.808 local terms energy: -249.390456 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -57.969 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -51.503 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: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1131.732896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.732896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.691917 (E_RNA) where: Base-Base interactions energy: -777.770 where: short stacking energy: -352.249 Base-Backbone interact. energy: -1.600 local terms energy: -354.321322 where: bonds (distance) C4'-P energy: -63.807 bonds (distance) P-C4' energy: -60.595 flat angles C4'-P-C4' energy: -77.630 flat angles P-C4'-P energy: -49.997 tors. eta vs tors. theta energy: -102.293 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: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1115.317394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.317394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.941806 (E_RNA) where: Base-Base interactions energy: -755.330 where: short stacking energy: -339.922 Base-Backbone interact. energy: -2.246 local terms energy: -359.366440 where: bonds (distance) C4'-P energy: -74.265 bonds (distance) P-C4' energy: -60.607 flat angles C4'-P-C4' energy: -73.306 flat angles P-C4'-P energy: -51.745 tors. eta vs tors. theta energy: -99.443 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1049.708288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.708288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.090755 (E_RNA) where: Base-Base interactions energy: -719.500 where: short stacking energy: -294.850 Base-Backbone interact. energy: -0.078 local terms energy: -330.512395 where: bonds (distance) C4'-P energy: -64.065 bonds (distance) P-C4' energy: -69.129 flat angles C4'-P-C4' energy: -70.385 flat angles P-C4'-P energy: -42.689 tors. eta vs tors. theta energy: -84.244 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: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -999.021123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.021123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.424684 (E_RNA) where: Base-Base interactions energy: -671.038 where: short stacking energy: -297.104 Base-Backbone interact. energy: -1.151 local terms energy: -327.235924 where: bonds (distance) C4'-P energy: -58.815 bonds (distance) P-C4' energy: -61.501 flat angles C4'-P-C4' energy: -66.810 flat angles P-C4'-P energy: -49.216 tors. eta vs tors. theta energy: -90.894 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: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -994.300568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.300568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.526065 (E_RNA) where: Base-Base interactions energy: -659.338 where: short stacking energy: -309.601 Base-Backbone interact. energy: -1.306 local terms energy: -334.882899 where: bonds (distance) C4'-P energy: -64.898 bonds (distance) P-C4' energy: -62.513 flat angles C4'-P-C4' energy: -65.191 flat angles P-C4'-P energy: -52.932 tors. eta vs tors. theta energy: -89.349 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: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -864.853898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.853898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.367122 (E_RNA) where: Base-Base interactions energy: -569.886 where: short stacking energy: -245.451 Base-Backbone interact. energy: -0.723 local terms energy: -294.758139 where: bonds (distance) C4'-P energy: -59.550 bonds (distance) P-C4' energy: -55.722 flat angles C4'-P-C4' energy: -71.040 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -77.886 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: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -871.988697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.988697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.964458 (E_RNA) where: Base-Base interactions energy: -610.709 where: short stacking energy: -278.058 Base-Backbone interact. energy: -2.750 local terms energy: -259.506035 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -76.947 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: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -810.771462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.771462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.800428 (E_RNA) where: Base-Base interactions energy: -557.219 where: short stacking energy: -249.468 Base-Backbone interact. energy: -1.736 local terms energy: -252.844761 where: bonds (distance) C4'-P energy: -55.045 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -56.233 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -58.344 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -828.380948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.380948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.022091 (E_RNA) where: Base-Base interactions energy: -560.910 where: short stacking energy: -238.949 Base-Backbone interact. energy: -0.334 local terms energy: -267.777707 where: bonds (distance) C4'-P energy: -58.114 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -69.783 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: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -757.960358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.960358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.237935 (E_RNA) where: Base-Base interactions energy: -524.470 where: short stacking energy: -221.943 Base-Backbone interact. energy: -0.683 local terms energy: -234.085370 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -57.632 Dist. restrs. and SS energy: 1.278 (S_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: 154 Temperature: 0.900000 Total energy: -1125.097237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.097237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.496815 (E_RNA) where: Base-Base interactions energy: -763.603 where: short stacking energy: -333.527 Base-Backbone interact. energy: -3.834 local terms energy: -358.060149 where: bonds (distance) C4'-P energy: -68.693 bonds (distance) P-C4' energy: -61.526 flat angles C4'-P-C4' energy: -71.923 flat angles P-C4'-P energy: -51.531 tors. eta vs tors. theta energy: -104.388 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: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1092.668949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.668949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.423277 (E_RNA) where: Base-Base interactions energy: -762.656 where: short stacking energy: -321.688 Base-Backbone interact. energy: 4.060 local terms energy: -334.826834 where: bonds (distance) C4'-P energy: -63.279 bonds (distance) P-C4' energy: -58.973 flat angles C4'-P-C4' energy: -67.462 flat angles P-C4'-P energy: -43.230 tors. eta vs tors. theta energy: -101.883 Dist. restrs. and SS energy: 0.754 (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: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1053.954241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.954241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.005541 (E_RNA) where: Base-Base interactions energy: -738.124 where: short stacking energy: -305.589 Base-Backbone interact. energy: -0.209 local terms energy: -316.672387 where: bonds (distance) C4'-P energy: -56.430 bonds (distance) P-C4' energy: -65.081 flat angles C4'-P-C4' energy: -65.039 flat angles P-C4'-P energy: -44.688 tors. eta vs tors. theta energy: -85.435 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: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -969.511533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.511533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.296091 (E_RNA) where: Base-Base interactions energy: -652.109 where: short stacking energy: -271.894 Base-Backbone interact. energy: -0.739 local terms energy: -317.448602 where: bonds (distance) C4'-P energy: -60.071 bonds (distance) P-C4' energy: -65.459 flat angles C4'-P-C4' energy: -69.511 flat angles P-C4'-P energy: -45.318 tors. eta vs tors. theta energy: -77.090 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: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -976.878191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.878191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.930896 (E_RNA) where: Base-Base interactions energy: -668.879 where: short stacking energy: -310.843 Base-Backbone interact. energy: -2.429 local terms energy: -306.623418 where: bonds (distance) C4'-P energy: -61.121 bonds (distance) P-C4' energy: -65.743 flat angles C4'-P-C4' energy: -60.724 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -80.706 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: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -841.223774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.223774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.118756 (E_RNA) where: Base-Base interactions energy: -549.795 where: short stacking energy: -228.498 Base-Backbone interact. energy: -2.601 local terms energy: -289.722913 where: bonds (distance) C4'-P energy: -51.953 bonds (distance) P-C4' energy: -63.668 flat angles C4'-P-C4' energy: -72.627 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -59.824 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: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -840.793318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.793318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.236742 (E_RNA) where: Base-Base interactions energy: -567.564 where: short stacking energy: -244.170 Base-Backbone interact. energy: -1.386 local terms energy: -273.286165 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -60.242 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -60.669 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -850.807473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.807473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.738312 (E_RNA) where: Base-Base interactions energy: -592.182 where: short stacking energy: -256.057 Base-Backbone interact. energy: -0.151 local terms energy: -259.405525 where: bonds (distance) C4'-P energy: -59.668 bonds (distance) P-C4' energy: -55.155 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -61.728 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: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -781.627233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.627233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.508848 (E_RNA) where: Base-Base interactions energy: -518.671 where: short stacking energy: -229.645 Base-Backbone interact. energy: 3.386 local terms energy: -267.224096 where: bonds (distance) C4'-P energy: -53.383 bonds (distance) P-C4' energy: -56.682 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -49.213 tors. eta vs tors. theta energy: -59.156 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: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -736.607408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.607408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.484420 (E_RNA) where: Base-Base interactions energy: -502.626 where: short stacking energy: -213.811 Base-Backbone interact. energy: -1.607 local terms energy: -235.250921 where: bonds (distance) C4'-P energy: -61.915 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -48.437 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: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1132.002818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.002818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.330851 (E_RNA) where: Base-Base interactions energy: -791.087 where: short stacking energy: -316.389 Base-Backbone interact. energy: -3.711 local terms energy: -338.532878 where: bonds (distance) C4'-P energy: -56.517 bonds (distance) P-C4' energy: -59.344 flat angles C4'-P-C4' energy: -75.849 flat angles P-C4'-P energy: -48.128 tors. eta vs tors. theta energy: -98.694 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: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1104.897263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.897263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.763890 (E_RNA) where: Base-Base interactions energy: -766.924 where: short stacking energy: -323.796 Base-Backbone interact. energy: -0.980 local terms energy: -337.860032 where: bonds (distance) C4'-P energy: -65.264 bonds (distance) P-C4' energy: -61.299 flat angles C4'-P-C4' energy: -69.581 flat angles P-C4'-P energy: -50.628 tors. eta vs tors. theta energy: -91.088 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: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1069.949398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.949398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.052088 (E_RNA) where: Base-Base interactions energy: -757.938 where: short stacking energy: -309.097 Base-Backbone interact. energy: -1.935 local terms energy: -311.179119 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -59.480 flat angles C4'-P-C4' energy: -67.433 flat angles P-C4'-P energy: -44.803 tors. eta vs tors. theta energy: -87.198 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: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -992.317745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.317745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.195642 (E_RNA) where: Base-Base interactions energy: -675.661 where: short stacking energy: -302.763 Base-Backbone interact. energy: -1.209 local terms energy: -316.326061 where: bonds (distance) C4'-P energy: -61.078 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -72.414 flat angles P-C4'-P energy: -43.177 tors. eta vs tors. theta energy: -91.578 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: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -967.538798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.538798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.689620 (E_RNA) where: Base-Base interactions energy: -655.366 where: short stacking energy: -293.276 Base-Backbone interact. energy: -3.525 local terms energy: -309.797853 where: bonds (distance) C4'-P energy: -59.505 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -61.078 flat angles P-C4'-P energy: -46.436 tors. eta vs tors. theta energy: -88.249 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: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -889.981002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.981002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.826342 (E_RNA) where: Base-Base interactions energy: -605.794 where: short stacking energy: -273.724 Base-Backbone interact. energy: 0.165 local terms energy: -285.197911 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -63.852 flat angles P-C4'-P energy: -48.487 tors. eta vs tors. theta energy: -71.988 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: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -819.733739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.733739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.633046 (E_RNA) where: Base-Base interactions energy: -542.818 where: short stacking energy: -233.202 Base-Backbone interact. energy: 0.680 local terms energy: -278.494752 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -56.408 flat angles C4'-P-C4' energy: -66.218 flat angles P-C4'-P energy: -43.855 tors. eta vs tors. theta energy: -60.215 Dist. restrs. and SS energy: 0.899 (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: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -805.049550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.049550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.788716 (E_RNA) where: Base-Base interactions energy: -542.382 where: short stacking energy: -225.755 Base-Backbone interact. energy: -1.873 local terms energy: -263.533536 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -59.439 flat angles C4'-P-C4' energy: -64.340 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -58.724 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -804.693777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.693777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.250792 (E_RNA) where: Base-Base interactions energy: -548.570 where: short stacking energy: -229.922 Base-Backbone interact. energy: 1.259 local terms energy: -258.939930 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -68.397 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -56.843 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: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -794.125049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.125049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.641713 (E_RNA) where: Base-Base interactions energy: -547.659 where: short stacking energy: -227.107 Base-Backbone interact. energy: -0.599 local terms energy: -248.383192 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -55.050 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -69.828 Dist. restrs. and SS energy: 2.517 (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: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1144.735435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.735435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.089972 (E_RNA) where: Base-Base interactions energy: -795.313 where: short stacking energy: -312.093 Base-Backbone interact. energy: -1.013 local terms energy: -349.763151 where: bonds (distance) C4'-P energy: -63.932 bonds (distance) P-C4' energy: -70.729 flat angles C4'-P-C4' energy: -69.054 flat angles P-C4'-P energy: -47.547 tors. eta vs tors. theta energy: -98.501 Dist. restrs. and SS energy: 1.355 (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: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1090.506290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.506290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.690391 (E_RNA) where: Base-Base interactions energy: -744.123 where: short stacking energy: -325.860 Base-Backbone interact. energy: -1.317 local terms energy: -345.250220 where: bonds (distance) C4'-P energy: -68.912 bonds (distance) P-C4' energy: -63.374 flat angles C4'-P-C4' energy: -73.917 flat angles P-C4'-P energy: -45.612 tors. eta vs tors. theta energy: -93.436 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1075.879599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.879599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.312036 (E_RNA) where: Base-Base interactions energy: -743.581 where: short stacking energy: -306.243 Base-Backbone interact. energy: -1.759 local terms energy: -330.971978 where: bonds (distance) C4'-P energy: -61.819 bonds (distance) P-C4' energy: -68.326 flat angles C4'-P-C4' energy: -68.843 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -91.045 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: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1004.825669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.825669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.371111 (E_RNA) where: Base-Base interactions energy: -673.351 where: short stacking energy: -308.533 Base-Backbone interact. energy: -1.990 local terms energy: -330.029615 where: bonds (distance) C4'-P energy: -60.431 bonds (distance) P-C4' energy: -62.260 flat angles C4'-P-C4' energy: -62.971 flat angles P-C4'-P energy: -49.531 tors. eta vs tors. theta energy: -94.837 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: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -958.206599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.206599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.074320 (E_RNA) where: Base-Base interactions energy: -650.945 where: short stacking energy: -285.597 Base-Backbone interact. energy: -0.256 local terms energy: -307.873897 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -70.225 flat angles C4'-P-C4' energy: -66.497 flat angles P-C4'-P energy: -48.688 tors. eta vs tors. theta energy: -77.365 Dist. restrs. and SS energy: 0.868 (S_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: 156 Temperature: 1.150000 Total energy: -884.649254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.649254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.108903 (E_RNA) where: Base-Base interactions energy: -609.334 where: short stacking energy: -261.960 Base-Backbone interact. energy: 1.474 local terms energy: -277.248759 where: bonds (distance) C4'-P energy: -60.197 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -57.967 flat angles P-C4'-P energy: -39.155 tors. eta vs tors. theta energy: -70.462 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: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -840.955251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.955251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.377233 (E_RNA) where: Base-Base interactions energy: -567.800 where: short stacking energy: -243.188 Base-Backbone interact. energy: -0.067 local terms energy: -274.510330 where: bonds (distance) C4'-P energy: -56.975 bonds (distance) P-C4' energy: -57.146 flat angles C4'-P-C4' energy: -63.794 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -62.964 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: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -806.466460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.466460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.659162 (E_RNA) where: Base-Base interactions energy: -536.069 where: short stacking energy: -210.117 Base-Backbone interact. energy: 1.131 local terms energy: -271.721350 where: bonds (distance) C4'-P energy: -62.264 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -62.038 flat angles P-C4'-P energy: -42.456 tors. eta vs tors. theta energy: -57.782 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: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -797.013455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.013455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.951398 (E_RNA) where: Base-Base interactions energy: -551.922 where: short stacking energy: -222.860 Base-Backbone interact. energy: 1.218 local terms energy: -249.247184 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -54.532 Dist. restrs. and SS energy: 2.938 (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: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -778.313264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.313264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.017288 (E_RNA) where: Base-Base interactions energy: -537.379 where: short stacking energy: -230.333 Base-Backbone interact. energy: 0.944 local terms energy: -242.581989 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -66.141 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: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1124.188206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.188206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.077776 (E_RNA) where: Base-Base interactions energy: -775.077 where: short stacking energy: -325.596 Base-Backbone interact. energy: -1.923 local terms energy: -348.077784 where: bonds (distance) C4'-P energy: -60.029 bonds (distance) P-C4' energy: -63.946 flat angles C4'-P-C4' energy: -73.283 flat angles P-C4'-P energy: -49.901 tors. eta vs tors. theta energy: -100.918 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: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1088.200018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.200018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.046818 (E_RNA) where: Base-Base interactions energy: -749.779 where: short stacking energy: -314.884 Base-Backbone interact. energy: -0.772 local terms energy: -338.495126 where: bonds (distance) C4'-P energy: -69.453 bonds (distance) P-C4' energy: -59.632 flat angles C4'-P-C4' energy: -69.343 flat angles P-C4'-P energy: -45.249 tors. eta vs tors. theta energy: -94.818 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: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1076.585914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.585914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.538134 (E_RNA) where: Base-Base interactions energy: -732.808 where: short stacking energy: -318.478 Base-Backbone interact. energy: 1.055 local terms energy: -345.785737 where: bonds (distance) C4'-P energy: -61.846 bonds (distance) P-C4' energy: -63.634 flat angles C4'-P-C4' energy: -73.842 flat angles P-C4'-P energy: -47.259 tors. eta vs tors. theta energy: -99.205 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: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1010.100285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.100285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.590169 (E_RNA) where: Base-Base interactions energy: -697.889 where: short stacking energy: -297.954 Base-Backbone interact. energy: -0.389 local terms energy: -312.311647 where: bonds (distance) C4'-P energy: -52.024 bonds (distance) P-C4' energy: -63.393 flat angles C4'-P-C4' energy: -66.529 flat angles P-C4'-P energy: -50.191 tors. eta vs tors. theta energy: -80.174 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: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -985.826615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.826615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.202630 (E_RNA) where: Base-Base interactions energy: -679.260 where: short stacking energy: -299.054 Base-Backbone interact. energy: -0.706 local terms energy: -306.236494 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -55.568 flat angles C4'-P-C4' energy: -65.425 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -90.869 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: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -880.026662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.026662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.270612 (E_RNA) where: Base-Base interactions energy: -602.844 where: short stacking energy: -251.118 Base-Backbone interact. energy: -0.744 local terms energy: -277.682130 where: bonds (distance) C4'-P energy: -52.960 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -66.542 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -68.073 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: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -846.010549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.010549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.716317 (E_RNA) where: Base-Base interactions energy: -588.897 where: short stacking energy: -247.922 Base-Backbone interact. energy: -0.330 local terms energy: -257.488517 where: bonds (distance) C4'-P energy: -52.912 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -53.624 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -59.719 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: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -808.954021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.954021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.172136 (E_RNA) where: Base-Base interactions energy: -549.970 where: short stacking energy: -213.310 Base-Backbone interact. energy: -0.262 local terms energy: -259.940648 where: bonds (distance) C4'-P energy: -55.910 bonds (distance) P-C4' energy: -62.249 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 1.218 (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: 157 Temperature: 1.300000 Total energy: -782.612289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.612289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.313172 (E_RNA) where: Base-Base interactions energy: -534.540 where: short stacking energy: -222.225 Base-Backbone interact. energy: -0.067 local terms energy: -248.706823 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -54.279 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -58.880 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: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -788.601670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.601670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.558116 (E_RNA) where: Base-Base interactions energy: -520.138 where: short stacking energy: -214.472 Base-Backbone interact. energy: -0.636 local terms energy: -268.784036 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -47.289 tors. eta vs tors. theta energy: -65.724 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: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1127.850607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.850607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.099276 (E_RNA) where: Base-Base interactions energy: -772.749 where: short stacking energy: -321.475 Base-Backbone interact. energy: -0.682 local terms energy: -355.667972 where: bonds (distance) C4'-P energy: -59.950 bonds (distance) P-C4' energy: -71.477 flat angles C4'-P-C4' energy: -73.468 flat angles P-C4'-P energy: -48.564 tors. eta vs tors. theta energy: -102.209 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: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1093.972297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.972297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.315348 (E_RNA) where: Base-Base interactions energy: -748.336 where: short stacking energy: -323.812 Base-Backbone interact. energy: -1.500 local terms energy: -344.479733 where: bonds (distance) C4'-P energy: -62.389 bonds (distance) P-C4' energy: -66.223 flat angles C4'-P-C4' energy: -69.527 flat angles P-C4'-P energy: -50.866 tors. eta vs tors. theta energy: -95.475 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: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1045.593235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.593235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.695526 (E_RNA) where: Base-Base interactions energy: -722.167 where: short stacking energy: -299.328 Base-Backbone interact. energy: -3.215 local terms energy: -320.314187 where: bonds (distance) C4'-P energy: -54.223 bonds (distance) P-C4' energy: -61.918 flat angles C4'-P-C4' energy: -68.199 flat angles P-C4'-P energy: -47.727 tors. eta vs tors. theta energy: -88.247 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: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1031.805815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.805815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.427224 (E_RNA) where: Base-Base interactions energy: -693.277 where: short stacking energy: -306.674 Base-Backbone interact. energy: 1.169 local terms energy: -340.319061 where: bonds (distance) C4'-P energy: -55.289 bonds (distance) P-C4' energy: -60.458 flat angles C4'-P-C4' energy: -74.157 flat angles P-C4'-P energy: -50.188 tors. eta vs tors. theta energy: -100.228 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: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -969.738776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.738776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.391711 (E_RNA) where: Base-Base interactions energy: -654.621 where: short stacking energy: -286.247 Base-Backbone interact. energy: 0.011 local terms energy: -315.781378 where: bonds (distance) C4'-P energy: -49.999 bonds (distance) P-C4' energy: -64.068 flat angles C4'-P-C4' energy: -67.286 flat angles P-C4'-P energy: -52.857 tors. eta vs tors. theta energy: -81.572 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: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -893.961805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.961805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.335683 (E_RNA) where: Base-Base interactions energy: -601.283 where: short stacking energy: -272.215 Base-Backbone interact. energy: -0.894 local terms energy: -293.159106 where: bonds (distance) C4'-P energy: -64.917 bonds (distance) P-C4' energy: -60.079 flat angles C4'-P-C4' energy: -63.316 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -66.327 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: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -876.816513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.816513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.623358 (E_RNA) where: Base-Base interactions energy: -594.722 where: short stacking energy: -248.834 Base-Backbone interact. energy: -1.329 local terms energy: -282.573024 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -66.051 flat angles C4'-P-C4' energy: -66.037 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -66.899 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: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -830.357529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.357529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.468941 (E_RNA) where: Base-Base interactions energy: -553.136 where: short stacking energy: -229.444 Base-Backbone interact. energy: 0.717 local terms energy: -279.049371 where: bonds (distance) C4'-P energy: -56.317 bonds (distance) P-C4' energy: -59.579 flat angles C4'-P-C4' energy: -62.527 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -58.976 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: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -776.709696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.709696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.807442 (E_RNA) where: Base-Base interactions energy: -530.918 where: short stacking energy: -217.537 Base-Backbone interact. energy: -0.902 local terms energy: -245.987291 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -56.074 flat angles P-C4'-P energy: -42.520 tors. eta vs tors. theta energy: -57.052 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: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -745.063319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.063319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.527554 (E_RNA) where: Base-Base interactions energy: -501.649 where: short stacking energy: -204.300 Base-Backbone interact. energy: 1.161 local terms energy: -246.038900 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -56.910 flat angles C4'-P-C4' energy: -64.829 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -41.225 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: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1149.179320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.179320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.705408 (E_RNA) where: Base-Base interactions energy: -780.286 where: short stacking energy: -341.188 Base-Backbone interact. energy: -3.006 local terms energy: -366.412939 where: bonds (distance) C4'-P energy: -64.752 bonds (distance) P-C4' energy: -64.872 flat angles C4'-P-C4' energy: -77.647 flat angles P-C4'-P energy: -53.353 tors. eta vs tors. theta energy: -105.788 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: 159 Temperature: 0.950000 Total energy: -1099.934065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.934065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.133239 (E_RNA) where: Base-Base interactions energy: -754.182 where: short stacking energy: -327.052 Base-Backbone interact. energy: -1.476 local terms energy: -344.474991 where: bonds (distance) C4'-P energy: -61.509 bonds (distance) P-C4' energy: -59.686 flat angles C4'-P-C4' energy: -75.846 flat angles P-C4'-P energy: -47.635 tors. eta vs tors. theta energy: -99.799 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1038.101263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.101263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.744924 (E_RNA) where: Base-Base interactions energy: -706.884 where: short stacking energy: -319.682 Base-Backbone interact. energy: -0.213 local terms energy: -331.648131 where: bonds (distance) C4'-P energy: -59.775 bonds (distance) P-C4' energy: -58.564 flat angles C4'-P-C4' energy: -65.771 flat angles P-C4'-P energy: -54.242 tors. eta vs tors. theta energy: -93.295 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: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1024.482604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.482604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.016435 (E_RNA) where: Base-Base interactions energy: -701.379 where: short stacking energy: -293.637 Base-Backbone interact. energy: -0.502 local terms energy: -323.135387 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -58.971 flat angles C4'-P-C4' energy: -67.784 flat angles P-C4'-P energy: -49.260 tors. eta vs tors. theta energy: -95.971 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: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -957.712159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.712159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.514342 (E_RNA) where: Base-Base interactions energy: -662.425 where: short stacking energy: -284.823 Base-Backbone interact. energy: -0.776 local terms energy: -295.313726 where: bonds (distance) C4'-P energy: -55.637 bonds (distance) P-C4' energy: -53.715 flat angles C4'-P-C4' energy: -66.632 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -81.312 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: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -910.178522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.178522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.225677 (E_RNA) where: Base-Base interactions energy: -603.770 where: short stacking energy: -264.067 Base-Backbone interact. energy: -1.198 local terms energy: -306.257941 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -68.386 flat angles C4'-P-C4' energy: -75.997 flat angles P-C4'-P energy: -42.203 tors. eta vs tors. theta energy: -68.946 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: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -854.631061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.631061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.464537 (E_RNA) where: Base-Base interactions energy: -578.204 where: short stacking energy: -236.960 Base-Backbone interact. energy: -0.470 local terms energy: -280.791338 where: bonds (distance) C4'-P energy: -49.355 bonds (distance) P-C4' energy: -65.228 flat angles C4'-P-C4' energy: -65.630 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -67.707 Dist. restrs. and SS energy: 4.833 (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: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -827.073047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.073047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.422258 (E_RNA) where: Base-Base interactions energy: -546.525 where: short stacking energy: -229.225 Base-Backbone interact. energy: -0.501 local terms energy: -281.396935 where: bonds (distance) C4'-P energy: -59.684 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -63.814 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -59.871 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: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -791.829189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.829189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.773220 (E_RNA) where: Base-Base interactions energy: -528.092 where: short stacking energy: -228.484 Base-Backbone interact. energy: -4.487 local terms energy: -260.194402 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -65.780 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -62.545 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: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -741.059862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.059862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.917399 (E_RNA) where: Base-Base interactions energy: -493.281 where: short stacking energy: -210.040 Base-Backbone interact. energy: -0.387 local terms energy: -249.250044 where: bonds (distance) C4'-P energy: -57.248 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -58.079 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -54.781 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: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1134.155321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.155321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.241253 (E_RNA) where: Base-Base interactions energy: -782.265 where: short stacking energy: -338.939 Base-Backbone interact. energy: -2.403 local terms energy: -350.573774 where: bonds (distance) C4'-P energy: -60.409 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -76.632 flat angles P-C4'-P energy: -55.920 tors. eta vs tors. theta energy: -104.817 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: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1084.653748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.653748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.048680 (E_RNA) where: Base-Base interactions energy: -733.293 where: short stacking energy: -320.431 Base-Backbone interact. energy: 0.085 local terms energy: -351.840839 where: bonds (distance) C4'-P energy: -67.928 bonds (distance) P-C4' energy: -70.225 flat angles C4'-P-C4' energy: -71.120 flat angles P-C4'-P energy: -49.275 tors. eta vs tors. theta energy: -93.293 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: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1051.834099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.834099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.599548 (E_RNA) where: Base-Base interactions energy: -719.637 where: short stacking energy: -329.666 Base-Backbone interact. energy: -2.031 local terms energy: -330.932153 where: bonds (distance) C4'-P energy: -58.877 bonds (distance) P-C4' energy: -69.771 flat angles C4'-P-C4' energy: -67.179 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -93.652 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: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1004.817464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.817464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.691886 (E_RNA) where: Base-Base interactions energy: -680.505 where: short stacking energy: -295.965 Base-Backbone interact. energy: -2.866 local terms energy: -322.321208 where: bonds (distance) C4'-P energy: -62.699 bonds (distance) P-C4' energy: -57.863 flat angles C4'-P-C4' energy: -68.997 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -88.915 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: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -926.739477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.739477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.441555 (E_RNA) where: Base-Base interactions energy: -626.293 where: short stacking energy: -277.664 Base-Backbone interact. energy: -0.303 local terms energy: -300.845816 where: bonds (distance) C4'-P energy: -57.171 bonds (distance) P-C4' energy: -66.443 flat angles C4'-P-C4' energy: -64.642 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -76.802 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: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -915.906446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.906446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.527131 (E_RNA) where: Base-Base interactions energy: -619.059 where: short stacking energy: -277.658 Base-Backbone interact. energy: -2.715 local terms energy: -294.753561 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -70.644 flat angles C4'-P-C4' energy: -63.708 flat angles P-C4'-P energy: -44.245 tors. eta vs tors. theta energy: -66.657 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: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -854.526661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.526661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.445910 (E_RNA) where: Base-Base interactions energy: -571.893 where: short stacking energy: -237.526 Base-Backbone interact. energy: 0.676 local terms energy: -284.229017 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -61.520 flat angles C4'-P-C4' energy: -69.992 flat angles P-C4'-P energy: -42.892 tors. eta vs tors. theta energy: -59.109 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: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -866.274241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.274241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.394653 (E_RNA) where: Base-Base interactions energy: -584.944 where: short stacking energy: -264.158 Base-Backbone interact. energy: -1.931 local terms energy: -280.519374 where: bonds (distance) C4'-P energy: -53.857 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -46.129 tors. eta vs tors. theta energy: -80.319 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: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -790.163184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.163184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.205714 (E_RNA) where: Base-Base interactions energy: -532.149 where: short stacking energy: -214.107 Base-Backbone interact. energy: 1.120 local terms energy: -260.177076 where: bonds (distance) C4'-P energy: -53.795 bonds (distance) P-C4' energy: -60.374 flat angles C4'-P-C4' energy: -61.929 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -55.659 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: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -777.502709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.502709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.297972 (E_RNA) where: Base-Base interactions energy: -528.881 where: short stacking energy: -222.570 Base-Backbone interact. energy: -1.115 local terms energy: -249.302039 where: bonds (distance) C4'-P energy: -55.873 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -57.337 Dist. restrs. and SS energy: 1.795 (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: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1115.002738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.002738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.740623 (E_RNA) where: Base-Base interactions energy: -765.360 where: short stacking energy: -344.132 Base-Backbone interact. energy: -1.228 local terms energy: -349.153374 where: bonds (distance) C4'-P energy: -61.643 bonds (distance) P-C4' energy: -63.029 flat angles C4'-P-C4' energy: -74.161 flat angles P-C4'-P energy: -50.661 tors. eta vs tors. theta energy: -99.659 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: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1076.930559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.930559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.779848 (E_RNA) where: Base-Base interactions energy: -726.991 where: short stacking energy: -327.761 Base-Backbone interact. energy: -1.430 local terms energy: -349.359684 where: bonds (distance) C4'-P energy: -69.733 bonds (distance) P-C4' energy: -61.149 flat angles C4'-P-C4' energy: -77.650 flat angles P-C4'-P energy: -47.339 tors. eta vs tors. theta energy: -93.487 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: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1057.431538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.431538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.268169 (E_RNA) where: Base-Base interactions energy: -726.101 where: short stacking energy: -312.276 Base-Backbone interact. energy: 1.655 local terms energy: -333.822444 where: bonds (distance) C4'-P energy: -58.225 bonds (distance) P-C4' energy: -66.577 flat angles C4'-P-C4' energy: -74.904 flat angles P-C4'-P energy: -47.407 tors. eta vs tors. theta energy: -86.709 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: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1026.014450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.014450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.976193 (E_RNA) where: Base-Base interactions energy: -703.041 where: short stacking energy: -304.532 Base-Backbone interact. energy: -0.849 local terms energy: -324.085998 where: bonds (distance) C4'-P energy: -61.648 bonds (distance) P-C4' energy: -55.791 flat angles C4'-P-C4' energy: -63.995 flat angles P-C4'-P energy: -47.862 tors. eta vs tors. theta energy: -94.790 Dist. restrs. and SS energy: 1.962 (S_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: 161 Temperature: 1.100000 Total energy: -893.665237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.665237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.605748 (E_RNA) where: Base-Base interactions energy: -598.017 where: short stacking energy: -264.396 Base-Backbone interact. energy: -1.109 local terms energy: -295.480312 where: bonds (distance) C4'-P energy: -59.929 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -66.955 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -71.245 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: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -917.737163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.737163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.992233 (E_RNA) where: Base-Base interactions energy: -635.145 where: short stacking energy: -275.994 Base-Backbone interact. energy: -1.658 local terms energy: -282.188949 where: bonds (distance) C4'-P energy: -52.927 bonds (distance) P-C4' energy: -64.918 flat angles C4'-P-C4' energy: -59.532 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -74.443 Dist. restrs. and SS energy: 1.255 (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: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -872.536491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.536491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.705970 (E_RNA) where: Base-Base interactions energy: -595.771 where: short stacking energy: -256.715 Base-Backbone interact. energy: -1.483 local terms energy: -276.452083 where: bonds (distance) C4'-P energy: -63.264 bonds (distance) P-C4' energy: -59.011 flat angles C4'-P-C4' energy: -56.697 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -60.560 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -814.447582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.447582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.033861 (E_RNA) where: Base-Base interactions energy: -557.772 where: short stacking energy: -230.788 Base-Backbone interact. energy: 1.650 local terms energy: -258.911971 where: bonds (distance) C4'-P energy: -54.282 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -65.991 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -53.297 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: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -821.945455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.945455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.890113 (E_RNA) where: Base-Base interactions energy: -567.175 where: short stacking energy: -223.749 Base-Backbone interact. energy: 0.063 local terms energy: -257.778553 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -60.179 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -59.327 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -754.759488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.759488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.490439 (E_RNA) where: Base-Base interactions energy: -526.215 where: short stacking energy: -220.088 Base-Backbone interact. energy: -0.714 local terms energy: -229.561410 where: bonds (distance) C4'-P energy: -52.284 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -53.220 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: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1131.160714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.160714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.573163 (E_RNA) where: Base-Base interactions energy: -785.244 where: short stacking energy: -336.072 Base-Backbone interact. energy: 1.997 local terms energy: -348.326107 where: bonds (distance) C4'-P energy: -62.239 bonds (distance) P-C4' energy: -64.123 flat angles C4'-P-C4' energy: -73.574 flat angles P-C4'-P energy: -49.288 tors. eta vs tors. theta energy: -99.103 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: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1069.876477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.876477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.516159 (E_RNA) where: Base-Base interactions energy: -735.291 where: short stacking energy: -324.027 Base-Backbone interact. energy: -0.694 local terms energy: -334.531464 where: bonds (distance) C4'-P energy: -59.253 bonds (distance) P-C4' energy: -64.412 flat angles C4'-P-C4' energy: -68.540 flat angles P-C4'-P energy: -51.452 tors. eta vs tors. theta energy: -90.875 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1064.104814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.104814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.318275 (E_RNA) where: Base-Base interactions energy: -736.078 where: short stacking energy: -307.640 Base-Backbone interact. energy: -1.815 local terms energy: -326.425806 where: bonds (distance) C4'-P energy: -57.011 bonds (distance) P-C4' energy: -66.053 flat angles C4'-P-C4' energy: -66.248 flat angles P-C4'-P energy: -50.202 tors. eta vs tors. theta energy: -86.912 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1013.128985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.128985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.860342 (E_RNA) where: Base-Base interactions energy: -671.137 where: short stacking energy: -284.311 Base-Backbone interact. energy: -1.597 local terms energy: -341.126455 where: bonds (distance) C4'-P energy: -68.506 bonds (distance) P-C4' energy: -64.557 flat angles C4'-P-C4' energy: -71.191 flat angles P-C4'-P energy: -48.536 tors. eta vs tors. theta energy: -88.336 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: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -927.381876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.381876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.312968 (E_RNA) where: Base-Base interactions energy: -613.689 where: short stacking energy: -277.152 Base-Backbone interact. energy: -0.807 local terms energy: -313.816369 where: bonds (distance) C4'-P energy: -55.082 bonds (distance) P-C4' energy: -61.469 flat angles C4'-P-C4' energy: -71.732 flat angles P-C4'-P energy: -50.723 tors. eta vs tors. theta energy: -74.810 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: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -909.602741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.602741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.890915 (E_RNA) where: Base-Base interactions energy: -617.892 where: short stacking energy: -258.620 Base-Backbone interact. energy: 6.878 local terms energy: -298.876567 where: bonds (distance) C4'-P energy: -59.490 bonds (distance) P-C4' energy: -60.301 flat angles C4'-P-C4' energy: -70.031 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -79.400 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: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -864.505909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.505909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.246603 (E_RNA) where: Base-Base interactions energy: -574.027 where: short stacking energy: -252.894 Base-Backbone interact. energy: -1.172 local terms energy: -290.047675 where: bonds (distance) C4'-P energy: -55.136 bonds (distance) P-C4' energy: -57.061 flat angles C4'-P-C4' energy: -63.031 flat angles P-C4'-P energy: -48.975 tors. eta vs tors. theta energy: -65.844 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: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -838.025412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.025412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.246712 (E_RNA) where: Base-Base interactions energy: -553.498 where: short stacking energy: -247.297 Base-Backbone interact. energy: -0.102 local terms energy: -285.646158 where: bonds (distance) C4'-P energy: -54.169 bonds (distance) P-C4' energy: -61.350 flat angles C4'-P-C4' energy: -68.762 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -65.010 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: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -800.421981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.421981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.386317 (E_RNA) where: Base-Base interactions energy: -565.901 where: short stacking energy: -243.433 Base-Backbone interact. energy: 1.399 local terms energy: -236.884972 where: bonds (distance) C4'-P energy: -36.269 bonds (distance) P-C4' energy: -55.446 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -66.527 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -760.805282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.805282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.340478 (E_RNA) where: Base-Base interactions energy: -521.236 where: short stacking energy: -233.547 Base-Backbone interact. energy: 0.541 local terms energy: -241.644943 where: bonds (distance) C4'-P energy: -56.661 bonds (distance) P-C4' energy: -51.956 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -52.957 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: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1123.237106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.237106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.952872 (E_RNA) where: Base-Base interactions energy: -762.723 where: short stacking energy: -336.014 Base-Backbone interact. energy: -1.828 local terms energy: -359.402037 where: bonds (distance) C4'-P energy: -67.410 bonds (distance) P-C4' energy: -59.423 flat angles C4'-P-C4' energy: -74.148 flat angles P-C4'-P energy: -59.380 tors. eta vs tors. theta energy: -99.041 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: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1077.940033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.940033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.162331 (E_RNA) where: Base-Base interactions energy: -758.652 where: short stacking energy: -318.994 Base-Backbone interact. energy: -1.042 local terms energy: -318.467698 where: bonds (distance) C4'-P energy: -63.876 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -65.531 flat angles P-C4'-P energy: -51.507 tors. eta vs tors. theta energy: -86.053 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: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1061.504867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.504867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.258019 (E_RNA) where: Base-Base interactions energy: -722.478 where: short stacking energy: -323.822 Base-Backbone interact. energy: -2.631 local terms energy: -337.149575 where: bonds (distance) C4'-P energy: -56.357 bonds (distance) P-C4' energy: -65.074 flat angles C4'-P-C4' energy: -73.338 flat angles P-C4'-P energy: -44.775 tors. eta vs tors. theta energy: -97.605 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: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -992.588852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.588852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.276429 (E_RNA) where: Base-Base interactions energy: -680.279 where: short stacking energy: -280.933 Base-Backbone interact. energy: -0.116 local terms energy: -312.881540 where: bonds (distance) C4'-P energy: -63.559 bonds (distance) P-C4' energy: -57.708 flat angles C4'-P-C4' energy: -65.893 flat angles P-C4'-P energy: -44.889 tors. eta vs tors. theta energy: -80.832 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: 163 Temperature: 1.100000 Total energy: -930.710653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.710653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.406292 (E_RNA) where: Base-Base interactions energy: -644.358 where: short stacking energy: -284.999 Base-Backbone interact. energy: -0.631 local terms energy: -286.417316 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -58.078 flat angles C4'-P-C4' energy: -61.861 flat angles P-C4'-P energy: -38.894 tors. eta vs tors. theta energy: -75.412 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: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -911.307524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.307524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.127195 (E_RNA) where: Base-Base interactions energy: -624.494 where: short stacking energy: -281.083 Base-Backbone interact. energy: -0.157 local terms energy: -287.476449 where: bonds (distance) C4'-P energy: -46.135 bonds (distance) P-C4' energy: -53.504 flat angles C4'-P-C4' energy: -66.245 flat angles P-C4'-P energy: -49.051 tors. eta vs tors. theta energy: -72.541 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: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -852.364232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.364232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.163710 (E_RNA) where: Base-Base interactions energy: -575.937 where: short stacking energy: -251.669 Base-Backbone interact. energy: 1.343 local terms energy: -280.569626 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -54.173 flat angles C4'-P-C4' energy: -63.358 flat angles P-C4'-P energy: -41.519 tors. eta vs tors. theta energy: -71.385 Dist. restrs. and SS energy: 2.799 (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: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -836.667316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.667316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.121912 (E_RNA) where: Base-Base interactions energy: -560.183 where: short stacking energy: -242.591 Base-Backbone interact. energy: -0.647 local terms energy: -276.291691 where: bonds (distance) C4'-P energy: -59.006 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -61.957 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -72.950 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: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -770.136227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.136227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.247308 (E_RNA) where: Base-Base interactions energy: -521.357 where: short stacking energy: -228.669 Base-Backbone interact. energy: -1.525 local terms energy: -249.365285 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -41.120 tors. eta vs tors. theta energy: -55.850 Dist. restrs. and SS energy: 2.111 (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: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -755.713564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.713564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.201096 (E_RNA) where: Base-Base interactions energy: -506.870 where: short stacking energy: -214.434 Base-Backbone interact. energy: 2.175 local terms energy: -252.506501 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -68.141 flat angles C4'-P-C4' energy: -57.351 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -49.139 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: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1120.675328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.675328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.891068 (E_RNA) where: Base-Base interactions energy: -756.636 where: short stacking energy: -332.874 Base-Backbone interact. energy: -4.450 local terms energy: -359.804754 where: bonds (distance) C4'-P energy: -71.103 bonds (distance) P-C4' energy: -59.853 flat angles C4'-P-C4' energy: -74.898 flat angles P-C4'-P energy: -48.814 tors. eta vs tors. theta energy: -105.137 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: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1087.971774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.971774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.490691 (E_RNA) where: Base-Base interactions energy: -755.249 where: short stacking energy: -332.171 Base-Backbone interact. energy: -0.928 local terms energy: -332.312984 where: bonds (distance) C4'-P energy: -67.090 bonds (distance) P-C4' energy: -53.454 flat angles C4'-P-C4' energy: -73.634 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -97.220 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: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1015.319748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.319748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.051062 (E_RNA) where: Base-Base interactions energy: -687.871 where: short stacking energy: -306.597 Base-Backbone interact. energy: -1.462 local terms energy: -326.718402 where: bonds (distance) C4'-P energy: -66.392 bonds (distance) P-C4' energy: -58.011 flat angles C4'-P-C4' energy: -71.233 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -94.849 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: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1011.103925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.103925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.647573 (E_RNA) where: Base-Base interactions energy: -684.161 where: short stacking energy: -306.560 Base-Backbone interact. energy: 0.133 local terms energy: -328.619784 where: bonds (distance) C4'-P energy: -63.635 bonds (distance) P-C4' energy: -62.071 flat angles C4'-P-C4' energy: -73.862 flat angles P-C4'-P energy: -49.400 tors. eta vs tors. theta energy: -79.651 Dist. restrs. and SS energy: 1.544 (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: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -952.178736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.178736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.129901 (E_RNA) where: Base-Base interactions energy: -646.534 where: short stacking energy: -285.034 Base-Backbone interact. energy: 0.801 local terms energy: -307.397132 where: bonds (distance) C4'-P energy: -57.656 bonds (distance) P-C4' energy: -60.186 flat angles C4'-P-C4' energy: -68.487 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -80.331 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: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -889.716619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.716619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.640446 (E_RNA) where: Base-Base interactions energy: -587.368 where: short stacking energy: -266.072 Base-Backbone interact. energy: -1.953 local terms energy: -301.319286 where: bonds (distance) C4'-P energy: -56.310 bonds (distance) P-C4' energy: -61.008 flat angles C4'-P-C4' energy: -63.142 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -75.538 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: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -839.971122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.971122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.681359 (E_RNA) where: Base-Base interactions energy: -570.729 where: short stacking energy: -227.108 Base-Backbone interact. energy: -0.466 local terms energy: -269.485434 where: bonds (distance) C4'-P energy: -61.807 bonds (distance) P-C4' energy: -58.744 flat angles C4'-P-C4' energy: -56.472 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -56.812 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: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -803.167454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.167454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.723245 (E_RNA) where: Base-Base interactions energy: -558.899 where: short stacking energy: -245.257 Base-Backbone interact. energy: 1.986 local terms energy: -246.810562 where: bonds (distance) C4'-P energy: -54.771 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -54.364 Dist. restrs. and SS energy: 0.556 (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: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -803.079224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.079224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.570462 (E_RNA) where: Base-Base interactions energy: -568.716 where: short stacking energy: -243.773 Base-Backbone interact. energy: -0.545 local terms energy: -235.308771 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -59.900 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -57.712 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: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -745.953759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.953759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.422389 (E_RNA) where: Base-Base interactions energy: -515.004 where: short stacking energy: -220.002 Base-Backbone interact. energy: -1.436 local terms energy: -230.982520 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -58.179 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -56.689 Dist. restrs. and SS energy: 1.469 (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: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1121.177817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.177817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.595693 (E_RNA) where: Base-Base interactions energy: -776.716 where: short stacking energy: -328.296 Base-Backbone interact. energy: -1.893 local terms energy: -342.986484 where: bonds (distance) C4'-P energy: -57.875 bonds (distance) P-C4' energy: -62.401 flat angles C4'-P-C4' energy: -75.063 flat angles P-C4'-P energy: -50.813 tors. eta vs tors. theta energy: -96.834 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: 165 Temperature: 0.950000 Total energy: -1075.219093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.219093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.714200 (E_RNA) where: Base-Base interactions energy: -737.334 where: short stacking energy: -318.352 Base-Backbone interact. energy: -0.438 local terms energy: -337.941776 where: bonds (distance) C4'-P energy: -58.393 bonds (distance) P-C4' energy: -73.766 flat angles C4'-P-C4' energy: -68.699 flat angles P-C4'-P energy: -49.620 tors. eta vs tors. theta energy: -87.464 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: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1005.363213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.363213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.074305 (E_RNA) where: Base-Base interactions energy: -680.905 where: short stacking energy: -298.955 Base-Backbone interact. energy: -0.816 local terms energy: -324.353722 where: bonds (distance) C4'-P energy: -59.100 bonds (distance) P-C4' energy: -65.485 flat angles C4'-P-C4' energy: -67.587 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -90.819 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: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1024.952038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.952038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.024658 (E_RNA) where: Base-Base interactions energy: -703.181 where: short stacking energy: -304.567 Base-Backbone interact. energy: -1.107 local terms energy: -321.736801 where: bonds (distance) C4'-P energy: -51.353 bonds (distance) P-C4' energy: -71.271 flat angles C4'-P-C4' energy: -64.786 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -92.712 Dist. restrs. and SS energy: 1.073 (S_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: 165 Temperature: 1.100000 Total energy: -942.611573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.611573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.278840 (E_RNA) where: Base-Base interactions energy: -633.469 where: short stacking energy: -275.833 Base-Backbone interact. energy: -2.651 local terms energy: -307.159046 where: bonds (distance) C4'-P energy: -53.960 bonds (distance) P-C4' energy: -59.117 flat angles C4'-P-C4' energy: -64.293 flat angles P-C4'-P energy: -46.569 tors. eta vs tors. theta energy: -83.221 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: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -883.548648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.548648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.488728 (E_RNA) where: Base-Base interactions energy: -589.791 where: short stacking energy: -256.814 Base-Backbone interact. energy: -0.556 local terms energy: -294.141339 where: bonds (distance) C4'-P energy: -60.722 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -67.773 flat angles P-C4'-P energy: -46.575 tors. eta vs tors. theta energy: -66.350 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: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -838.460423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.460423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.156232 (E_RNA) where: Base-Base interactions energy: -568.175 where: short stacking energy: -249.752 Base-Backbone interact. energy: -1.481 local terms energy: -269.500518 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -64.043 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -70.671 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: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -826.326724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.326724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.041200 (E_RNA) where: Base-Base interactions energy: -554.192 where: short stacking energy: -232.395 Base-Backbone interact. energy: -0.450 local terms energy: -272.398383 where: bonds (distance) C4'-P energy: -54.221 bonds (distance) P-C4' energy: -54.715 flat angles C4'-P-C4' energy: -66.237 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -59.646 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: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -815.925241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.925241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.646457 (E_RNA) where: Base-Base interactions energy: -569.249 where: short stacking energy: -233.684 Base-Backbone interact. energy: -1.329 local terms energy: -248.067830 where: bonds (distance) C4'-P energy: -53.563 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -61.511 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -770.906960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.906960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.562687 (E_RNA) where: Base-Base interactions energy: -520.304 where: short stacking energy: -225.661 Base-Backbone interact. energy: 8.624 local terms energy: -259.882808 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -60.419 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -50.410 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: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1131.658120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.658120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.959509 (E_RNA) where: Base-Base interactions energy: -777.542 where: short stacking energy: -337.144 Base-Backbone interact. energy: -1.122 local terms energy: -353.295157 where: bonds (distance) C4'-P energy: -66.822 bonds (distance) P-C4' energy: -61.374 flat angles C4'-P-C4' energy: -77.182 flat angles P-C4'-P energy: -45.539 tors. eta vs tors. theta energy: -102.377 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: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1056.744637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.744637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.658963 (E_RNA) where: Base-Base interactions energy: -728.469 where: short stacking energy: -326.865 Base-Backbone interact. energy: 0.161 local terms energy: -329.350502 where: bonds (distance) C4'-P energy: -59.644 bonds (distance) P-C4' energy: -60.177 flat angles C4'-P-C4' energy: -74.519 flat angles P-C4'-P energy: -44.976 tors. eta vs tors. theta energy: -90.035 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1029.142965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.142965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.838007 (E_RNA) where: Base-Base interactions energy: -691.753 where: short stacking energy: -306.493 Base-Backbone interact. energy: 5.127 local terms energy: -343.211327 where: bonds (distance) C4'-P energy: -59.996 bonds (distance) P-C4' energy: -60.990 flat angles C4'-P-C4' energy: -65.483 flat angles P-C4'-P energy: -53.678 tors. eta vs tors. theta energy: -103.065 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: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1000.593665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.593665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.985095 (E_RNA) where: Base-Base interactions energy: -684.962 where: short stacking energy: -287.363 Base-Backbone interact. energy: 0.325 local terms energy: -318.348130 where: bonds (distance) C4'-P energy: -60.321 bonds (distance) P-C4' energy: -65.089 flat angles C4'-P-C4' energy: -62.342 flat angles P-C4'-P energy: -44.831 tors. eta vs tors. theta energy: -85.766 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: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -897.110461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.110461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.267777 (E_RNA) where: Base-Base interactions energy: -610.547 where: short stacking energy: -255.834 Base-Backbone interact. energy: -1.599 local terms energy: -286.120854 where: bonds (distance) C4'-P energy: -53.315 bonds (distance) P-C4' energy: -58.088 flat angles C4'-P-C4' energy: -68.248 flat angles P-C4'-P energy: -42.588 tors. eta vs tors. theta energy: -63.882 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: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -924.270041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.270041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.733618 (E_RNA) where: Base-Base interactions energy: -622.044 where: short stacking energy: -277.528 Base-Backbone interact. energy: 1.442 local terms energy: -304.131658 where: bonds (distance) C4'-P energy: -65.163 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -69.354 flat angles P-C4'-P energy: -43.818 tors. eta vs tors. theta energy: -79.364 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: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -863.299559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.299559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.000144 (E_RNA) where: Base-Base interactions energy: -589.029 where: short stacking energy: -254.817 Base-Backbone interact. energy: -1.008 local terms energy: -273.963515 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -75.365 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -69.678 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: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -833.876705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.876705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.366138 (E_RNA) where: Base-Base interactions energy: -581.542 where: short stacking energy: -231.186 Base-Backbone interact. energy: 6.267 local terms energy: -260.091513 where: bonds (distance) C4'-P energy: -56.711 bonds (distance) P-C4' energy: -59.880 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -54.030 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -826.696053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.696053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.283092 (E_RNA) where: Base-Base interactions energy: -561.662 where: short stacking energy: -242.294 Base-Backbone interact. energy: -2.600 local terms energy: -265.021270 where: bonds (distance) C4'-P energy: -59.032 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -55.361 flat angles P-C4'-P energy: -40.927 tors. eta vs tors. theta energy: -60.173 Dist. restrs. and SS energy: 2.587 (S_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: 166 Temperature: 1.350000 Total energy: -760.334425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.334425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.250003 (E_RNA) where: Base-Base interactions energy: -527.754 where: short stacking energy: -227.224 Base-Backbone interact. energy: 0.274 local terms energy: -233.770049 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -65.130 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: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1137.105682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.105682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.618924 (E_RNA) where: Base-Base interactions energy: -767.987 where: short stacking energy: -331.444 Base-Backbone interact. energy: -1.798 local terms energy: -367.833847 where: bonds (distance) C4'-P energy: -67.085 bonds (distance) P-C4' energy: -70.504 flat angles C4'-P-C4' energy: -72.878 flat angles P-C4'-P energy: -53.021 tors. eta vs tors. theta energy: -104.346 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: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1075.944816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.944816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.079314 (E_RNA) where: Base-Base interactions energy: -739.885 where: short stacking energy: -317.462 Base-Backbone interact. energy: -1.697 local terms energy: -334.497774 where: bonds (distance) C4'-P energy: -69.096 bonds (distance) P-C4' energy: -66.427 flat angles C4'-P-C4' energy: -61.855 flat angles P-C4'-P energy: -52.302 tors. eta vs tors. theta energy: -84.818 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: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1046.770760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.770760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.826525 (E_RNA) where: Base-Base interactions energy: -712.771 where: short stacking energy: -306.119 Base-Backbone interact. energy: -0.658 local terms energy: -333.397708 where: bonds (distance) C4'-P energy: -66.971 bonds (distance) P-C4' energy: -59.778 flat angles C4'-P-C4' energy: -65.490 flat angles P-C4'-P energy: -56.284 tors. eta vs tors. theta energy: -84.875 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1015.862971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.862971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.599673 (E_RNA) where: Base-Base interactions energy: -680.629 where: short stacking energy: -293.979 Base-Backbone interact. energy: -1.263 local terms energy: -334.708171 where: bonds (distance) C4'-P energy: -66.881 bonds (distance) P-C4' energy: -61.797 flat angles C4'-P-C4' energy: -66.974 flat angles P-C4'-P energy: -54.223 tors. eta vs tors. theta energy: -84.833 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: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -889.443853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.443853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.853143 (E_RNA) where: Base-Base interactions energy: -606.525 where: short stacking energy: -251.834 Base-Backbone interact. energy: -0.287 local terms energy: -284.040648 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -62.203 flat angles C4'-P-C4' energy: -63.693 flat angles P-C4'-P energy: -44.759 tors. eta vs tors. theta energy: -64.389 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: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -931.936733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.936733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.803374 (E_RNA) where: Base-Base interactions energy: -621.322 where: short stacking energy: -278.156 Base-Backbone interact. energy: -0.390 local terms energy: -312.091762 where: bonds (distance) C4'-P energy: -56.238 bonds (distance) P-C4' energy: -64.367 flat angles C4'-P-C4' energy: -66.150 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -84.647 Dist. restrs. and SS energy: 1.867 (S_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: 167 Temperature: 1.200000 Total energy: -845.997196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.997196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.926367 (E_RNA) where: Base-Base interactions energy: -575.647 where: short stacking energy: -229.473 Base-Backbone interact. energy: -1.574 local terms energy: -269.705448 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -62.605 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -55.582 Dist. restrs. and SS energy: 0.929 (S_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: 167 Temperature: 1.250000 Total energy: -907.809635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.809635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.705911 (E_RNA) where: Base-Base interactions energy: -641.853 where: short stacking energy: -287.175 Base-Backbone interact. energy: -1.001 local terms energy: -269.852662 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -63.805 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -88.981 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: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -789.827341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.827341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.183917 (E_RNA) where: Base-Base interactions energy: -563.023 where: short stacking energy: -226.382 Base-Backbone interact. energy: -0.814 local terms energy: -227.346871 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -57.937 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: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -720.381330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.381330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.148810 (E_RNA) where: Base-Base interactions energy: -479.748 where: short stacking energy: -188.940 Base-Backbone interact. energy: 4.108 local terms energy: -245.509010 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -66.410 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 0.767 (S_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: 168 Temperature: 0.900000 Total energy: -1128.309047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.309047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.080753 (E_RNA) where: Base-Base interactions energy: -788.606 where: short stacking energy: -338.294 Base-Backbone interact. energy: -1.568 local terms energy: -338.906513 where: bonds (distance) C4'-P energy: -60.202 bonds (distance) P-C4' energy: -59.102 flat angles C4'-P-C4' energy: -74.838 flat angles P-C4'-P energy: -43.096 tors. eta vs tors. theta energy: -101.668 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: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1063.881583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.881583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.628396 (E_RNA) where: Base-Base interactions energy: -721.313 where: short stacking energy: -327.254 Base-Backbone interact. energy: -2.454 local terms energy: -340.861756 where: bonds (distance) C4'-P energy: -72.243 bonds (distance) P-C4' energy: -56.582 flat angles C4'-P-C4' energy: -65.273 flat angles P-C4'-P energy: -57.828 tors. eta vs tors. theta energy: -88.937 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: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1037.383919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.383919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.915169 (E_RNA) where: Base-Base interactions energy: -710.890 where: short stacking energy: -301.514 Base-Backbone interact. energy: 0.107 local terms energy: -327.132935 where: bonds (distance) C4'-P energy: -58.860 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -79.157 flat angles P-C4'-P energy: -51.083 tors. eta vs tors. theta energy: -90.963 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: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1023.928041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.928041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.657362 (E_RNA) where: Base-Base interactions energy: -700.313 where: short stacking energy: -318.713 Base-Backbone interact. energy: -1.998 local terms energy: -322.345945 where: bonds (distance) C4'-P energy: -61.840 bonds (distance) P-C4' energy: -65.780 flat angles C4'-P-C4' energy: -59.166 flat angles P-C4'-P energy: -48.234 tors. eta vs tors. theta energy: -87.326 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: 168 Temperature: 1.100000 Total energy: -946.594800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.594800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.051648 (E_RNA) where: Base-Base interactions energy: -647.998 where: short stacking energy: -291.007 Base-Backbone interact. energy: -0.533 local terms energy: -298.519947 where: bonds (distance) C4'-P energy: -58.607 bonds (distance) P-C4' energy: -60.827 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -45.491 tors. eta vs tors. theta energy: -81.246 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: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -869.703848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.703848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.435833 (E_RNA) where: Base-Base interactions energy: -596.809 where: short stacking energy: -260.140 Base-Backbone interact. energy: -0.854 local terms energy: -272.773294 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -54.761 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -46.823 tors. eta vs tors. theta energy: -67.058 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: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -876.773950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.773950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.250264 (E_RNA) where: Base-Base interactions energy: -585.963 where: short stacking energy: -241.632 Base-Backbone interact. energy: 0.178 local terms energy: -292.465079 where: bonds (distance) C4'-P energy: -64.229 bonds (distance) P-C4' energy: -64.996 flat angles C4'-P-C4' energy: -58.255 flat angles P-C4'-P energy: -41.328 tors. eta vs tors. theta energy: -63.657 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: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -872.580837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.580837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.921685 (E_RNA) where: Base-Base interactions energy: -597.296 where: short stacking energy: -254.915 Base-Backbone interact. energy: -1.290 local terms energy: -277.335024 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -65.842 flat angles P-C4'-P energy: -41.264 tors. eta vs tors. theta energy: -68.339 Dist. restrs. and SS energy: 3.341 (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: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -787.289279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.289279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.602021 (E_RNA) where: Base-Base interactions energy: -525.226 where: short stacking energy: -227.527 Base-Backbone interact. energy: -2.678 local terms energy: -261.698182 where: bonds (distance) C4'-P energy: -60.155 bonds (distance) P-C4' energy: -59.842 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 2.313 (S_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: 168 Temperature: 1.350000 Total energy: -766.846312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.846312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.493625 (E_RNA) where: Base-Base interactions energy: -521.263 where: short stacking energy: -218.720 Base-Backbone interact. energy: -0.981 local terms energy: -246.250428 where: bonds (distance) C4'-P energy: -53.292 bonds (distance) P-C4' energy: -65.544 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 1.647 (S_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: 169 Temperature: 0.900000 Total energy: -1142.508915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.508915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.057801 (E_RNA) where: Base-Base interactions energy: -786.715 where: short stacking energy: -330.638 Base-Backbone interact. energy: -1.792 local terms energy: -354.551497 where: bonds (distance) C4'-P energy: -68.062 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -77.898 flat angles P-C4'-P energy: -55.921 tors. eta vs tors. theta energy: -99.066 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: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1073.131784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.131784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.792208 (E_RNA) where: Base-Base interactions energy: -731.698 where: short stacking energy: -321.317 Base-Backbone interact. energy: -1.067 local terms energy: -344.026586 where: bonds (distance) C4'-P energy: -59.735 bonds (distance) P-C4' energy: -70.724 flat angles C4'-P-C4' energy: -66.915 flat angles P-C4'-P energy: -51.114 tors. eta vs tors. theta energy: -95.539 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. 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: -1027.379758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.379758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.722005 (E_RNA) where: Base-Base interactions energy: -718.138 where: short stacking energy: -311.855 Base-Backbone interact. energy: -2.336 local terms energy: -307.248102 where: bonds (distance) C4'-P energy: -58.609 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -61.700 flat angles P-C4'-P energy: -48.411 tors. eta vs tors. theta energy: -84.510 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: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -973.826736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.826736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.391650 (E_RNA) where: Base-Base interactions energy: -657.645 where: short stacking energy: -279.563 Base-Backbone interact. energy: -0.703 local terms energy: -316.043780 where: bonds (distance) C4'-P energy: -60.727 bonds (distance) P-C4' energy: -61.932 flat angles C4'-P-C4' energy: -69.084 flat angles P-C4'-P energy: -48.515 tors. eta vs tors. theta energy: -75.787 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: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -970.459506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.459506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.939417 (E_RNA) where: Base-Base interactions energy: -661.200 where: short stacking energy: -287.199 Base-Backbone interact. energy: -0.837 local terms energy: -308.902145 where: bonds (distance) C4'-P energy: -52.031 bonds (distance) P-C4' energy: -63.621 flat angles C4'-P-C4' energy: -76.844 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -78.066 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: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -875.448824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.448824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.537342 (E_RNA) where: Base-Base interactions energy: -598.071 where: short stacking energy: -244.209 Base-Backbone interact. energy: -0.732 local terms energy: -277.734400 where: bonds (distance) C4'-P energy: -54.214 bonds (distance) P-C4' energy: -60.750 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -48.438 tors. eta vs tors. theta energy: -67.039 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: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -877.227971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.227971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.683868 (E_RNA) where: Base-Base interactions energy: -604.234 where: short stacking energy: -263.864 Base-Backbone interact. energy: -2.667 local terms energy: -270.782918 where: bonds (distance) C4'-P energy: -55.068 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -71.204 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: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -847.757155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.757155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.943536 (E_RNA) where: Base-Base interactions energy: -587.913 where: short stacking energy: -254.393 Base-Backbone interact. energy: -0.039 local terms energy: -263.992092 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -64.367 flat angles P-C4'-P energy: -39.181 tors. eta vs tors. theta energy: -69.687 Dist. restrs. and SS energy: 4.186 (S_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: 169 Temperature: 1.300000 Total energy: -777.164863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.164863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.728374 (E_RNA) where: Base-Base interactions energy: -514.697 where: short stacking energy: -210.544 Base-Backbone interact. energy: -2.676 local terms energy: -260.355521 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -54.282 flat angles C4'-P-C4' energy: -70.943 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -55.180 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: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -790.261237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.261237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.541374 (E_RNA) where: Base-Base interactions energy: -544.712 where: short stacking energy: -225.184 Base-Backbone interact. energy: 2.184 local terms energy: -252.013323 where: bonds (distance) C4'-P energy: -50.114 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -58.992 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -59.013 Dist. restrs. and SS energy: 4.280 (S_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: 170 Temperature: 0.900000 Total energy: -1129.119824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.119824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.594752 (E_RNA) where: Base-Base interactions energy: -782.834 where: short stacking energy: -336.212 Base-Backbone interact. energy: -1.701 local terms energy: -345.059449 where: bonds (distance) C4'-P energy: -56.840 bonds (distance) P-C4' energy: -70.209 flat angles C4'-P-C4' energy: -71.734 flat angles P-C4'-P energy: -43.460 tors. eta vs tors. theta energy: -102.817 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: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1063.082570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.082570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.715432 (E_RNA) where: Base-Base interactions energy: -716.361 where: short stacking energy: -343.266 Base-Backbone interact. energy: 1.010 local terms energy: -351.364715 where: bonds (distance) C4'-P energy: -63.697 bonds (distance) P-C4' energy: -66.975 flat angles C4'-P-C4' energy: -74.563 flat angles P-C4'-P energy: -46.487 tors. eta vs tors. theta energy: -99.642 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: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1045.605275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.605275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.510898 (E_RNA) where: Base-Base interactions energy: -715.350 where: short stacking energy: -297.892 Base-Backbone interact. energy: -2.124 local terms energy: -329.036647 where: bonds (distance) C4'-P energy: -63.148 bonds (distance) P-C4' energy: -69.226 flat angles C4'-P-C4' energy: -65.988 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -87.348 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: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -975.491806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.491806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.927289 (E_RNA) where: Base-Base interactions energy: -682.069 where: short stacking energy: -280.648 Base-Backbone interact. energy: 0.349 local terms energy: -295.206855 where: bonds (distance) C4'-P energy: -52.078 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -63.991 flat angles P-C4'-P energy: -47.800 tors. eta vs tors. theta energy: -79.254 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: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -979.465612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.465612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.447064 (E_RNA) where: Base-Base interactions energy: -670.665 where: short stacking energy: -282.394 Base-Backbone interact. energy: -0.403 local terms energy: -309.379046 where: bonds (distance) C4'-P energy: -60.171 bonds (distance) P-C4' energy: -59.632 flat angles C4'-P-C4' energy: -62.488 flat angles P-C4'-P energy: -42.491 tors. eta vs tors. theta energy: -84.598 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: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -855.066572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.066572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.619348 (E_RNA) where: Base-Base interactions energy: -583.513 where: short stacking energy: -238.982 Base-Backbone interact. energy: 1.346 local terms energy: -273.452147 where: bonds (distance) C4'-P energy: -56.101 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -65.010 flat angles P-C4'-P energy: -39.739 tors. eta vs tors. theta energy: -58.942 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: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -885.915463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.915463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.917347 (E_RNA) where: Base-Base interactions energy: -597.987 where: short stacking energy: -252.734 Base-Backbone interact. energy: -0.257 local terms energy: -289.673521 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -62.880 flat angles C4'-P-C4' energy: -62.646 flat angles P-C4'-P energy: -46.127 tors. eta vs tors. theta energy: -72.375 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -837.088874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.088874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.585390 (E_RNA) where: Base-Base interactions energy: -576.753 where: short stacking energy: -239.643 Base-Backbone interact. energy: 1.466 local terms energy: -263.298182 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -63.257 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -71.467 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: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -794.970460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.970460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.349024 (E_RNA) where: Base-Base interactions energy: -531.448 where: short stacking energy: -220.750 Base-Backbone interact. energy: 0.037 local terms energy: -264.937877 where: bonds (distance) C4'-P energy: -58.971 bonds (distance) P-C4' energy: -58.892 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -45.566 tors. eta vs tors. theta energy: -54.831 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: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -794.814701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.814701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.599173 (E_RNA) where: Base-Base interactions energy: -533.401 where: short stacking energy: -234.645 Base-Backbone interact. energy: 1.001 local terms energy: -263.199235 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -61.802 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -59.684 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: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1129.820480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.820480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.073317 (E_RNA) where: Base-Base interactions energy: -760.478 where: short stacking energy: -349.367 Base-Backbone interact. energy: -2.194 local terms energy: -367.400965 where: bonds (distance) C4'-P energy: -69.269 bonds (distance) P-C4' energy: -64.732 flat angles C4'-P-C4' energy: -69.738 flat angles P-C4'-P energy: -57.183 tors. eta vs tors. theta energy: -106.480 Dist. restrs. and SS energy: 0.253 (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: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1059.473678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.473678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.124053 (E_RNA) where: Base-Base interactions energy: -733.619 where: short stacking energy: -331.130 Base-Backbone interact. energy: -1.304 local terms energy: -328.201359 where: bonds (distance) C4'-P energy: -57.888 bonds (distance) P-C4' energy: -54.249 flat angles C4'-P-C4' energy: -71.171 flat angles P-C4'-P energy: -51.933 tors. eta vs tors. theta energy: -92.961 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1042.503054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.503054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.096192 (E_RNA) where: Base-Base interactions energy: -713.461 where: short stacking energy: -321.913 Base-Backbone interact. energy: -0.568 local terms energy: -329.066864 where: bonds (distance) C4'-P energy: -60.765 bonds (distance) P-C4' energy: -62.841 flat angles C4'-P-C4' energy: -69.320 flat angles P-C4'-P energy: -50.160 tors. eta vs tors. theta energy: -85.979 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: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -982.607595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.607595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.223076 (E_RNA) where: Base-Base interactions energy: -668.372 where: short stacking energy: -303.725 Base-Backbone interact. energy: 1.373 local terms energy: -316.223591 where: bonds (distance) C4'-P energy: -55.187 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -68.912 flat angles P-C4'-P energy: -48.220 tors. eta vs tors. theta energy: -93.120 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: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -957.307778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.307778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.103286 (E_RNA) where: Base-Base interactions energy: -682.873 where: short stacking energy: -286.099 Base-Backbone interact. energy: -1.198 local terms energy: -274.031725 where: bonds (distance) C4'-P energy: -59.509 bonds (distance) P-C4' energy: -59.815 flat angles C4'-P-C4' energy: -55.343 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -71.176 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: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -920.110478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.110478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.281507 (E_RNA) where: Base-Base interactions energy: -645.274 where: short stacking energy: -274.389 Base-Backbone interact. energy: -1.515 local terms energy: -274.492577 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -69.816 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -85.993 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: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -865.165758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.165758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.582733 (E_RNA) where: Base-Base interactions energy: -562.355 where: short stacking energy: -251.703 Base-Backbone interact. energy: -0.442 local terms energy: -302.785650 where: bonds (distance) C4'-P energy: -61.921 bonds (distance) P-C4' energy: -69.373 flat angles C4'-P-C4' energy: -66.651 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -66.382 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: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -830.742507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.742507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.134589 (E_RNA) where: Base-Base interactions energy: -578.308 where: short stacking energy: -251.141 Base-Backbone interact. energy: 1.322 local terms energy: -255.148558 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -61.541 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -67.946 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: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -796.211548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.211548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.653613 (E_RNA) where: Base-Base interactions energy: -544.679 where: short stacking energy: -230.563 Base-Backbone interact. energy: -1.909 local terms energy: -252.066038 where: bonds (distance) C4'-P energy: -55.495 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -65.572 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -53.650 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: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -778.400073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.400073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.313322 (E_RNA) where: Base-Base interactions energy: -528.331 where: short stacking energy: -232.494 Base-Backbone interact. energy: -1.087 local terms energy: -250.895599 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -58.877 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -61.221 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: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1123.991860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.991860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.513220 (E_RNA) where: Base-Base interactions energy: -772.661 where: short stacking energy: -327.285 Base-Backbone interact. energy: -1.626 local terms energy: -350.226754 where: bonds (distance) C4'-P energy: -70.317 bonds (distance) P-C4' energy: -68.415 flat angles C4'-P-C4' energy: -72.609 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -94.865 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: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1076.246022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.246022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.476488 (E_RNA) where: Base-Base interactions energy: -735.857 where: short stacking energy: -316.084 Base-Backbone interact. energy: -2.678 local terms energy: -340.941238 where: bonds (distance) C4'-P energy: -61.987 bonds (distance) P-C4' energy: -67.374 flat angles C4'-P-C4' energy: -68.600 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -100.877 Dist. restrs. and SS energy: 3.230 (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: 172 Temperature: 1.000000 Total energy: -1036.952107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.952107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.659868 (E_RNA) where: Base-Base interactions energy: -723.419 where: short stacking energy: -310.360 Base-Backbone interact. energy: 0.767 local terms energy: -315.007669 where: bonds (distance) C4'-P energy: -53.645 bonds (distance) P-C4' energy: -70.334 flat angles C4'-P-C4' energy: -70.792 flat angles P-C4'-P energy: -42.134 tors. eta vs tors. theta energy: -78.103 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: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -986.338713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.338713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.474885 (E_RNA) where: Base-Base interactions energy: -671.596 where: short stacking energy: -299.387 Base-Backbone interact. energy: -0.461 local terms energy: -314.417842 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -55.373 flat angles C4'-P-C4' energy: -71.651 flat angles P-C4'-P energy: -46.587 tors. eta vs tors. theta energy: -90.091 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: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -917.541963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.541963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.303800 (E_RNA) where: Base-Base interactions energy: -626.987 where: short stacking energy: -247.943 Base-Backbone interact. energy: 0.507 local terms energy: -293.823781 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -67.564 flat angles C4'-P-C4' energy: -66.168 flat angles P-C4'-P energy: -44.975 tors. eta vs tors. theta energy: -66.143 Dist. restrs. and SS energy: 2.762 (S_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: 172 Temperature: 1.150000 Total energy: -948.126714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.126714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.090689 (E_RNA) where: Base-Base interactions energy: -647.061 where: short stacking energy: -265.034 Base-Backbone interact. energy: 0.428 local terms energy: -302.457527 where: bonds (distance) C4'-P energy: -52.211 bonds (distance) P-C4' energy: -57.049 flat angles C4'-P-C4' energy: -68.883 flat angles P-C4'-P energy: -44.119 tors. eta vs tors. theta energy: -80.196 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -880.841956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.841956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.674316 (E_RNA) where: Base-Base interactions energy: -594.292 where: short stacking energy: -253.601 Base-Backbone interact. energy: -1.344 local terms energy: -286.038369 where: bonds (distance) C4'-P energy: -56.213 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -67.586 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -75.259 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: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -814.055202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.055202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.424607 (E_RNA) where: Base-Base interactions energy: -556.106 where: short stacking energy: -243.770 Base-Backbone interact. energy: 2.307 local terms energy: -261.625600 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -63.436 Dist. restrs. and SS energy: 1.369 (S_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: 172 Temperature: 1.300000 Total energy: -790.037274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.037274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.618903 (E_RNA) where: Base-Base interactions energy: -529.722 where: short stacking energy: -227.935 Base-Backbone interact. energy: -0.776 local terms energy: -260.120511 where: bonds (distance) C4'-P energy: -61.353 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -52.687 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -61.690 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: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -758.047930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.047930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.403628 (E_RNA) where: Base-Base interactions energy: -525.327 where: short stacking energy: -220.566 Base-Backbone interact. energy: 0.043 local terms energy: -234.119998 where: bonds (distance) C4'-P energy: -55.341 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -48.492 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: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1141.618660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.618660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.594053 (E_RNA) where: Base-Base interactions energy: -776.084 where: short stacking energy: -347.591 Base-Backbone interact. energy: 0.387 local terms energy: -366.897357 where: bonds (distance) C4'-P energy: -71.884 bonds (distance) P-C4' energy: -58.905 flat angles C4'-P-C4' energy: -74.939 flat angles P-C4'-P energy: -60.212 tors. eta vs tors. theta energy: -100.957 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: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1098.575699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.575699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.109025 (E_RNA) where: Base-Base interactions energy: -763.582 where: short stacking energy: -334.775 Base-Backbone interact. energy: -2.290 local terms energy: -335.236520 where: bonds (distance) C4'-P energy: -56.082 bonds (distance) P-C4' energy: -58.151 flat angles C4'-P-C4' energy: -73.456 flat angles P-C4'-P energy: -43.644 tors. eta vs tors. theta energy: -103.904 Dist. restrs. and SS energy: 2.533 (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: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1059.452751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.452751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.767955 (E_RNA) where: Base-Base interactions energy: -728.868 where: short stacking energy: -311.813 Base-Backbone interact. energy: -2.249 local terms energy: -328.650930 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -68.055 flat angles C4'-P-C4' energy: -67.457 flat angles P-C4'-P energy: -55.521 tors. eta vs tors. theta energy: -80.811 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: 173 Temperature: 1.050000 Total energy: -991.932736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.932736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.620586 (E_RNA) where: Base-Base interactions energy: -681.861 where: short stacking energy: -320.775 Base-Backbone interact. energy: -1.661 local terms energy: -310.098354 where: bonds (distance) C4'-P energy: -53.176 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -74.741 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -90.627 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: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -986.522912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.522912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.358937 (E_RNA) where: Base-Base interactions energy: -670.669 where: short stacking energy: -294.172 Base-Backbone interact. energy: -0.442 local terms energy: -320.247687 where: bonds (distance) C4'-P energy: -54.531 bonds (distance) P-C4' energy: -60.145 flat angles C4'-P-C4' energy: -65.560 flat angles P-C4'-P energy: -45.552 tors. eta vs tors. theta energy: -94.460 Dist. restrs. and SS energy: 4.836 (S_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: 173 Temperature: 1.150000 Total energy: -974.367980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.367980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.932978 (E_RNA) where: Base-Base interactions energy: -672.998 where: short stacking energy: -301.846 Base-Backbone interact. energy: -0.673 local terms energy: -303.262468 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -68.421 flat angles C4'-P-C4' energy: -59.688 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -86.980 Dist. restrs. and SS energy: 2.565 (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: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -846.878895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.878895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.793248 (E_RNA) where: Base-Base interactions energy: -580.695 where: short stacking energy: -234.161 Base-Backbone interact. energy: -1.179 local terms energy: -267.919499 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -65.252 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -63.790 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -863.245817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.245817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.426499 (E_RNA) where: Base-Base interactions energy: -610.047 where: short stacking energy: -263.884 Base-Backbone interact. energy: -0.580 local terms energy: -253.798845 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -68.415 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: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -855.275713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.275713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.217291 (E_RNA) where: Base-Base interactions energy: -602.336 where: short stacking energy: -249.861 Base-Backbone interact. energy: 0.953 local terms energy: -254.834662 where: bonds (distance) C4'-P energy: -53.118 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -74.806 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: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -732.821009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.821009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.229900 (E_RNA) where: Base-Base interactions energy: -488.076 where: short stacking energy: -190.416 Base-Backbone interact. energy: -1.190 local terms energy: -244.963281 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -57.617 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -43.773 tors. eta vs tors. theta energy: -43.510 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: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1124.813300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.813300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.866204 (E_RNA) where: Base-Base interactions energy: -762.503 where: short stacking energy: -317.475 Base-Backbone interact. energy: -0.704 local terms energy: -365.659922 where: bonds (distance) C4'-P energy: -67.984 bonds (distance) P-C4' energy: -66.636 flat angles C4'-P-C4' energy: -72.501 flat angles P-C4'-P energy: -53.557 tors. eta vs tors. theta energy: -104.982 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: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1105.204849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.204849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.617341 (E_RNA) where: Base-Base interactions energy: -765.121 where: short stacking energy: -330.658 Base-Backbone interact. energy: -2.198 local terms energy: -338.298325 where: bonds (distance) C4'-P energy: -58.116 bonds (distance) P-C4' energy: -65.670 flat angles C4'-P-C4' energy: -68.396 flat angles P-C4'-P energy: -48.306 tors. eta vs tors. theta energy: -97.811 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: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1037.851096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.851096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.562788 (E_RNA) where: Base-Base interactions energy: -708.907 where: short stacking energy: -309.109 Base-Backbone interact. energy: 0.964 local terms energy: -330.619810 where: bonds (distance) C4'-P energy: -50.097 bonds (distance) P-C4' energy: -61.820 flat angles C4'-P-C4' energy: -70.537 flat angles P-C4'-P energy: -60.431 tors. eta vs tors. theta energy: -87.735 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: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -991.267309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.267309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.028922 (E_RNA) where: Base-Base interactions energy: -666.730 where: short stacking energy: -306.995 Base-Backbone interact. energy: -0.540 local terms energy: -324.758660 where: bonds (distance) C4'-P energy: -58.674 bonds (distance) P-C4' energy: -63.613 flat angles C4'-P-C4' energy: -72.012 flat angles P-C4'-P energy: -51.186 tors. eta vs tors. theta energy: -79.274 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: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -973.785433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.785433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.787849 (E_RNA) where: Base-Base interactions energy: -672.065 where: short stacking energy: -287.975 Base-Backbone interact. energy: -1.626 local terms energy: -301.096125 where: bonds (distance) C4'-P energy: -65.693 bonds (distance) P-C4' energy: -57.221 flat angles C4'-P-C4' energy: -56.715 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -84.728 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: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -902.856088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.856088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.016460 (E_RNA) where: Base-Base interactions energy: -623.465 where: short stacking energy: -267.790 Base-Backbone interact. energy: -0.122 local terms energy: -284.430157 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -60.800 flat angles C4'-P-C4' energy: -55.822 flat angles P-C4'-P energy: -45.479 tors. eta vs tors. theta energy: -70.548 Dist. restrs. and SS energy: 5.160 (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: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -869.963280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.963280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.563479 (E_RNA) where: Base-Base interactions energy: -585.851 where: short stacking energy: -265.853 Base-Backbone interact. energy: -1.292 local terms energy: -283.419868 where: bonds (distance) C4'-P energy: -63.535 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -68.065 flat angles P-C4'-P energy: -41.690 tors. eta vs tors. theta energy: -68.401 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: 174 Temperature: 1.250000 Total energy: -853.323373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.323373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.747903 (E_RNA) where: Base-Base interactions energy: -572.521 where: short stacking energy: -245.508 Base-Backbone interact. energy: -1.580 local terms energy: -279.646566 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -58.253 flat angles C4'-P-C4' energy: -68.279 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -65.122 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: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -828.897827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.897827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.508238 (E_RNA) where: Base-Base interactions energy: -576.485 where: short stacking energy: -253.170 Base-Backbone interact. energy: -0.237 local terms energy: -253.786203 where: bonds (distance) C4'-P energy: -56.853 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -67.723 Dist. restrs. and SS energy: 1.610 (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: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -747.425134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.425134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.544618 (E_RNA) where: Base-Base interactions energy: -521.646 where: short stacking energy: -201.765 Base-Backbone interact. energy: -0.148 local terms energy: -226.750844 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -54.043 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -40.265 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: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1105.579021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.579021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.336556 (E_RNA) where: Base-Base interactions energy: -760.808 where: short stacking energy: -316.670 Base-Backbone interact. energy: -2.256 local terms energy: -346.272222 where: bonds (distance) C4'-P energy: -65.544 bonds (distance) P-C4' energy: -68.032 flat angles C4'-P-C4' energy: -70.101 flat angles P-C4'-P energy: -46.882 tors. eta vs tors. theta energy: -95.714 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: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1086.665736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.665736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.207701 (E_RNA) where: Base-Base interactions energy: -753.846 where: short stacking energy: -342.418 Base-Backbone interact. energy: 3.872 local terms energy: -337.233249 where: bonds (distance) C4'-P energy: -67.012 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -71.035 flat angles P-C4'-P energy: -49.859 tors. eta vs tors. theta energy: -98.541 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: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1003.543556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.543556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.008783 (E_RNA) where: Base-Base interactions energy: -687.729 where: short stacking energy: -300.752 Base-Backbone interact. energy: 2.848 local terms energy: -319.127895 where: bonds (distance) C4'-P energy: -62.693 bonds (distance) P-C4' energy: -62.078 flat angles C4'-P-C4' energy: -67.908 flat angles P-C4'-P energy: -45.206 tors. eta vs tors. theta energy: -81.243 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: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1013.328227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.328227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.472564 (E_RNA) where: Base-Base interactions energy: -692.747 where: short stacking energy: -306.236 Base-Backbone interact. energy: 2.634 local terms energy: -326.359311 where: bonds (distance) C4'-P energy: -52.539 bonds (distance) P-C4' energy: -59.168 flat angles C4'-P-C4' energy: -74.685 flat angles P-C4'-P energy: -44.865 tors. eta vs tors. theta energy: -95.102 Dist. restrs. and SS energy: 3.144 (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: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -952.014662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.014662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.092664 (E_RNA) where: Base-Base interactions energy: -651.875 where: short stacking energy: -286.824 Base-Backbone interact. energy: -1.833 local terms energy: -299.383800 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -59.555 flat angles C4'-P-C4' energy: -70.417 flat angles P-C4'-P energy: -39.458 tors. eta vs tors. theta energy: -82.291 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: 175 Temperature: 1.150000 Total energy: -964.935409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.935409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.258942 (E_RNA) where: Base-Base interactions energy: -659.452 where: short stacking energy: -296.000 Base-Backbone interact. energy: -1.513 local terms energy: -308.293607 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -60.199 flat angles C4'-P-C4' energy: -66.567 flat angles P-C4'-P energy: -40.470 tors. eta vs tors. theta energy: -92.861 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -841.039355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.039355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.227161 (E_RNA) where: Base-Base interactions energy: -586.289 where: short stacking energy: -262.405 Base-Backbone interact. energy: 2.060 local terms energy: -257.998567 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -59.081 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -65.188 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: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -849.340138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.340138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.393708 (E_RNA) where: Base-Base interactions energy: -579.559 where: short stacking energy: -258.247 Base-Backbone interact. energy: -2.446 local terms energy: -268.388479 where: bonds (distance) C4'-P energy: -55.886 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -67.433 Dist. restrs. and SS energy: 1.054 (S_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: 175 Temperature: 1.300000 Total energy: -786.530110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.530110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.146234 (E_RNA) where: Base-Base interactions energy: -529.093 where: short stacking energy: -218.636 Base-Backbone interact. energy: 0.267 local terms energy: -259.320164 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -60.270 flat angles C4'-P-C4' energy: -60.224 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -64.358 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: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -755.383697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.383697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.955958 (E_RNA) where: Base-Base interactions energy: -515.650 where: short stacking energy: -220.443 Base-Backbone interact. energy: -2.169 local terms energy: -239.136567 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -56.677 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -49.998 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: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1111.861214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.861214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.063062 (E_RNA) where: Base-Base interactions energy: -762.456 where: short stacking energy: -315.974 Base-Backbone interact. energy: -1.974 local terms energy: -350.633261 where: bonds (distance) C4'-P energy: -66.897 bonds (distance) P-C4' energy: -67.016 flat angles C4'-P-C4' energy: -74.655 flat angles P-C4'-P energy: -44.320 tors. eta vs tors. theta energy: -97.744 Dist. restrs. and SS energy: 3.202 (S_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: 176 Temperature: 0.950000 Total energy: -1082.660655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.660655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.089484 (E_RNA) where: Base-Base interactions energy: -737.176 where: short stacking energy: -321.903 Base-Backbone interact. energy: -1.122 local terms energy: -344.790944 where: bonds (distance) C4'-P energy: -57.669 bonds (distance) P-C4' energy: -63.340 flat angles C4'-P-C4' energy: -76.653 flat angles P-C4'-P energy: -46.856 tors. eta vs tors. theta energy: -100.272 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: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1048.828589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.828589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.313641 (E_RNA) where: Base-Base interactions energy: -744.288 where: short stacking energy: -301.630 Base-Backbone interact. energy: 0.504 local terms energy: -307.529577 where: bonds (distance) C4'-P energy: -59.909 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -65.536 flat angles P-C4'-P energy: -47.826 tors. eta vs tors. theta energy: -81.243 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: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -972.123024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.123024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.726803 (E_RNA) where: Base-Base interactions energy: -650.095 where: short stacking energy: -299.172 Base-Backbone interact. energy: -0.528 local terms energy: -323.104164 where: bonds (distance) C4'-P energy: -62.220 bonds (distance) P-C4' energy: -55.495 flat angles C4'-P-C4' energy: -77.087 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -86.217 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -917.576595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.576595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.649830 (E_RNA) where: Base-Base interactions energy: -632.962 where: short stacking energy: -289.284 Base-Backbone interact. energy: 0.083 local terms energy: -286.770887 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -62.995 flat angles P-C4'-P energy: -47.697 tors. eta vs tors. theta energy: -76.651 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: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -923.031769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.031769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.193247 (E_RNA) where: Base-Base interactions energy: -637.558 where: short stacking energy: -271.682 Base-Backbone interact. energy: -1.434 local terms energy: -286.201402 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -66.156 flat angles C4'-P-C4' energy: -55.050 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -76.817 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: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -845.761477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.761477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.802549 (E_RNA) where: Base-Base interactions energy: -564.605 where: short stacking energy: -251.846 Base-Backbone interact. energy: -0.999 local terms energy: -281.198681 where: bonds (distance) C4'-P energy: -66.735 bonds (distance) P-C4' energy: -58.584 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -69.919 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: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -845.502133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.502133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.678151 (E_RNA) where: Base-Base interactions energy: -560.283 where: short stacking energy: -244.782 Base-Backbone interact. energy: -0.562 local terms energy: -285.833020 where: bonds (distance) C4'-P energy: -63.173 bonds (distance) P-C4' energy: -54.115 flat angles C4'-P-C4' energy: -63.199 flat angles P-C4'-P energy: -40.827 tors. eta vs tors. theta energy: -64.518 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: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -777.122294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.122294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.206198 (E_RNA) where: Base-Base interactions energy: -536.652 where: short stacking energy: -208.428 Base-Backbone interact. energy: -2.369 local terms energy: -239.185004 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -41.785 tors. eta vs tors. theta energy: -53.198 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: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -776.949819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.949819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.803618 (E_RNA) where: Base-Base interactions energy: -525.346 where: short stacking energy: -225.460 Base-Backbone interact. energy: -1.214 local terms energy: -252.243720 where: bonds (distance) C4'-P energy: -51.490 bonds (distance) P-C4' energy: -55.417 flat angles C4'-P-C4' energy: -60.097 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -56.069 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1119.808488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.808488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.453557 (E_RNA) where: Base-Base interactions energy: -757.764 where: short stacking energy: -319.768 Base-Backbone interact. energy: -1.769 local terms energy: -364.920447 where: bonds (distance) C4'-P energy: -66.002 bonds (distance) P-C4' energy: -70.392 flat angles C4'-P-C4' energy: -72.981 flat angles P-C4'-P energy: -50.600 tors. eta vs tors. theta energy: -104.946 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1077.339496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.339496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.923770 (E_RNA) where: Base-Base interactions energy: -719.099 where: short stacking energy: -334.123 Base-Backbone interact. energy: -3.006 local terms energy: -355.818301 where: bonds (distance) C4'-P energy: -60.646 bonds (distance) P-C4' energy: -67.466 flat angles C4'-P-C4' energy: -77.425 flat angles P-C4'-P energy: -49.536 tors. eta vs tors. theta energy: -100.745 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: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1068.571524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.571524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.883236 (E_RNA) where: Base-Base interactions energy: -737.636 where: short stacking energy: -316.527 Base-Backbone interact. energy: -0.994 local terms energy: -330.253688 where: bonds (distance) C4'-P energy: -63.031 bonds (distance) P-C4' energy: -61.296 flat angles C4'-P-C4' energy: -66.144 flat angles P-C4'-P energy: -47.965 tors. eta vs tors. theta energy: -91.817 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -996.457349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.457349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.510084 (E_RNA) where: Base-Base interactions energy: -685.695 where: short stacking energy: -295.510 Base-Backbone interact. energy: -1.704 local terms energy: -310.111480 where: bonds (distance) C4'-P energy: -52.093 bonds (distance) P-C4' energy: -65.041 flat angles C4'-P-C4' energy: -66.560 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -86.535 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: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -912.203109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.203109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.566252 (E_RNA) where: Base-Base interactions energy: -620.298 where: short stacking energy: -278.498 Base-Backbone interact. energy: -0.063 local terms energy: -292.205727 where: bonds (distance) C4'-P energy: -53.938 bonds (distance) P-C4' energy: -60.705 flat angles C4'-P-C4' energy: -66.716 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -69.129 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: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -948.646721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.646721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.510099 (E_RNA) where: Base-Base interactions energy: -657.258 where: short stacking energy: -282.646 Base-Backbone interact. energy: -0.294 local terms energy: -292.957453 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -46.963 tors. eta vs tors. theta energy: -88.733 Dist. restrs. and SS energy: 1.863 (S_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: -857.291723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.291723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.559532 (E_RNA) where: Base-Base interactions energy: -582.374 where: short stacking energy: -260.425 Base-Backbone interact. energy: -0.410 local terms energy: -275.776057 where: bonds (distance) C4'-P energy: -54.440 bonds (distance) P-C4' energy: -54.211 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -38.477 tors. eta vs tors. theta energy: -70.365 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -845.502103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.502103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.326996 (E_RNA) where: Base-Base interactions energy: -573.349 where: short stacking energy: -249.538 Base-Backbone interact. energy: -1.255 local terms energy: -271.722946 where: bonds (distance) C4'-P energy: -56.999 bonds (distance) P-C4' energy: -55.709 flat angles C4'-P-C4' energy: -70.179 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -64.120 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: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -790.764678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.764678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.266602 (E_RNA) where: Base-Base interactions energy: -535.122 where: short stacking energy: -230.901 Base-Backbone interact. energy: -1.039 local terms energy: -256.106024 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -64.870 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -63.092 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: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -801.462889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.462889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.402950 (E_RNA) where: Base-Base interactions energy: -556.290 where: short stacking energy: -245.656 Base-Backbone interact. energy: 1.018 local terms energy: -247.130356 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -59.599 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -52.734 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: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1115.254617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.254617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.162375 (E_RNA) where: Base-Base interactions energy: -762.899 where: short stacking energy: -338.316 Base-Backbone interact. energy: -0.644 local terms energy: -352.620100 where: bonds (distance) C4'-P energy: -58.873 bonds (distance) P-C4' energy: -65.388 flat angles C4'-P-C4' energy: -73.845 flat angles P-C4'-P energy: -50.379 tors. eta vs tors. theta energy: -104.135 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: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1091.851202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.851202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.494307 (E_RNA) where: Base-Base interactions energy: -746.644 where: short stacking energy: -317.502 Base-Backbone interact. energy: -0.731 local terms energy: -348.119607 where: bonds (distance) C4'-P energy: -59.652 bonds (distance) P-C4' energy: -66.856 flat angles C4'-P-C4' energy: -80.389 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -101.609 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: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1061.823178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.823178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.602601 (E_RNA) where: Base-Base interactions energy: -732.833 where: short stacking energy: -319.140 Base-Backbone interact. energy: -0.292 local terms energy: -329.477365 where: bonds (distance) C4'-P energy: -59.693 bonds (distance) P-C4' energy: -65.003 flat angles C4'-P-C4' energy: -71.439 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -93.613 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: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1008.473365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.473365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.190550 (E_RNA) where: Base-Base interactions energy: -687.485 where: short stacking energy: -307.149 Base-Backbone interact. energy: -2.162 local terms energy: -319.543718 where: bonds (distance) C4'-P energy: -58.557 bonds (distance) P-C4' energy: -58.513 flat angles C4'-P-C4' energy: -68.700 flat angles P-C4'-P energy: -47.425 tors. eta vs tors. theta energy: -86.348 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: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -999.116781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.116781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.582377 (E_RNA) where: Base-Base interactions energy: -677.327 where: short stacking energy: -288.860 Base-Backbone interact. energy: 0.079 local terms energy: -322.333894 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -71.660 flat angles C4'-P-C4' energy: -64.891 flat angles P-C4'-P energy: -52.336 tors. eta vs tors. theta energy: -89.304 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: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -887.891767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.891767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.756642 (E_RNA) where: Base-Base interactions energy: -591.964 where: short stacking energy: -239.293 Base-Backbone interact. energy: -2.185 local terms energy: -294.607646 where: bonds (distance) C4'-P energy: -61.574 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -70.042 flat angles P-C4'-P energy: -40.908 tors. eta vs tors. theta energy: -68.780 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: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -850.469505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.469505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.654522 (E_RNA) where: Base-Base interactions energy: -577.741 where: short stacking energy: -242.099 Base-Backbone interact. energy: -1.046 local terms energy: -272.867512 where: bonds (distance) C4'-P energy: -61.560 bonds (distance) P-C4' energy: -59.641 flat angles C4'-P-C4' energy: -64.740 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -58.847 Dist. restrs. and SS energy: 1.185 (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: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -805.317542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.317542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.882416 (E_RNA) where: Base-Base interactions energy: -536.865 where: short stacking energy: -241.825 Base-Backbone interact. energy: -1.294 local terms energy: -271.724263 where: bonds (distance) C4'-P energy: -55.524 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -63.821 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -64.710 Dist. restrs. and SS energy: 4.565 (S_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: 178 Temperature: 1.300000 Total energy: -795.021987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.021987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.005233 (E_RNA) where: Base-Base interactions energy: -564.714 where: short stacking energy: -239.327 Base-Backbone interact. energy: -1.677 local terms energy: -229.614474 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -61.248 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -54.798 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: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -772.890803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.890803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.679072 (E_RNA) where: Base-Base interactions energy: -538.099 where: short stacking energy: -232.334 Base-Backbone interact. energy: -2.477 local terms energy: -233.103509 where: bonds (distance) C4'-P energy: -46.036 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -57.816 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: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1116.358210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.358210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.083912 (E_RNA) where: Base-Base interactions energy: -764.446 where: short stacking energy: -328.019 Base-Backbone interact. energy: -1.607 local terms energy: -351.031196 where: bonds (distance) C4'-P energy: -64.126 bonds (distance) P-C4' energy: -66.166 flat angles C4'-P-C4' energy: -72.874 flat angles P-C4'-P energy: -48.148 tors. eta vs tors. theta energy: -99.718 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: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1095.357494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.357494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.094760 (E_RNA) where: Base-Base interactions energy: -752.156 where: short stacking energy: -320.622 Base-Backbone interact. energy: -2.298 local terms energy: -344.640676 where: bonds (distance) C4'-P energy: -61.823 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -74.030 flat angles P-C4'-P energy: -45.675 tors. eta vs tors. theta energy: -104.690 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1064.651164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.651164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.034477 (E_RNA) where: Base-Base interactions energy: -740.391 where: short stacking energy: -322.355 Base-Backbone interact. energy: -0.534 local terms energy: -324.109438 where: bonds (distance) C4'-P energy: -66.126 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -71.343 flat angles P-C4'-P energy: -46.244 tors. eta vs tors. theta energy: -87.296 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: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1030.960828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.960828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.639922 (E_RNA) where: Base-Base interactions energy: -698.806 where: short stacking energy: -299.399 Base-Backbone interact. energy: -1.191 local terms energy: -331.642721 where: bonds (distance) C4'-P energy: -59.284 bonds (distance) P-C4' energy: -60.046 flat angles C4'-P-C4' energy: -71.451 flat angles P-C4'-P energy: -47.586 tors. eta vs tors. theta energy: -93.275 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: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -985.849862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.849862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.091878 (E_RNA) where: Base-Base interactions energy: -666.889 where: short stacking energy: -305.656 Base-Backbone interact. energy: 1.861 local terms energy: -322.064360 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -56.614 flat angles C4'-P-C4' energy: -71.058 flat angles P-C4'-P energy: -53.097 tors. eta vs tors. theta energy: -88.452 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: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -917.058779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.058779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.970010 (E_RNA) where: Base-Base interactions energy: -622.959 where: short stacking energy: -255.426 Base-Backbone interact. energy: 0.134 local terms energy: -296.145304 where: bonds (distance) C4'-P energy: -55.839 bonds (distance) P-C4' energy: -59.996 flat angles C4'-P-C4' energy: -63.071 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -82.097 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: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -832.573772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.573772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.952770 (E_RNA) where: Base-Base interactions energy: -545.612 where: short stacking energy: -224.555 Base-Backbone interact. energy: -1.690 local terms energy: -285.650699 where: bonds (distance) C4'-P energy: -61.963 bonds (distance) P-C4' energy: -53.723 flat angles C4'-P-C4' energy: -68.129 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -61.703 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: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -803.529408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.529408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.463930 (E_RNA) where: Base-Base interactions energy: -549.461 where: short stacking energy: -232.074 Base-Backbone interact. energy: 0.514 local terms energy: -256.517219 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -59.369 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -41.806 tors. eta vs tors. theta energy: -52.731 Dist. restrs. and SS energy: 1.935 (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: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -804.472378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.472378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.705791 (E_RNA) where: Base-Base interactions energy: -551.349 where: short stacking energy: -246.899 Base-Backbone interact. energy: 0.224 local terms energy: -256.580224 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -65.721 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -66.206 Dist. restrs. and SS energy: 3.233 (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: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -771.659247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.659247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.626828 (E_RNA) where: Base-Base interactions energy: -512.796 where: short stacking energy: -212.971 Base-Backbone interact. energy: -1.661 local terms energy: -259.170180 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -52.235 flat angles C4'-P-C4' energy: -59.860 flat angles P-C4'-P energy: -40.608 tors. eta vs tors. theta energy: -59.118 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1118.210324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.210324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.126839 (E_RNA) where: Base-Base interactions energy: -764.498 where: short stacking energy: -347.828 Base-Backbone interact. energy: -2.499 local terms energy: -355.129987 where: bonds (distance) C4'-P energy: -67.384 bonds (distance) P-C4' energy: -64.894 flat angles C4'-P-C4' energy: -70.233 flat angles P-C4'-P energy: -50.662 tors. eta vs tors. theta energy: -101.958 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1091.926959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.926959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.230030 (E_RNA) where: Base-Base interactions energy: -728.673 where: short stacking energy: -324.450 Base-Backbone interact. energy: -3.806 local terms energy: -359.750335 where: bonds (distance) C4'-P energy: -63.759 bonds (distance) P-C4' energy: -65.823 flat angles C4'-P-C4' energy: -74.594 flat angles P-C4'-P energy: -56.856 tors. eta vs tors. theta energy: -98.718 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: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1072.186077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.186077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.700556 (E_RNA) where: Base-Base interactions energy: -747.447 where: short stacking energy: -329.550 Base-Backbone interact. energy: 0.098 local terms energy: -325.352103 where: bonds (distance) C4'-P energy: -53.523 bonds (distance) P-C4' energy: -65.154 flat angles C4'-P-C4' energy: -68.262 flat angles P-C4'-P energy: -44.855 tors. eta vs tors. theta energy: -93.559 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: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -996.495208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.495208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.983034 (E_RNA) where: Base-Base interactions energy: -678.600 where: short stacking energy: -289.206 Base-Backbone interact. energy: -1.112 local terms energy: -317.270153 where: bonds (distance) C4'-P energy: -61.442 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -65.922 flat angles P-C4'-P energy: -48.347 tors. eta vs tors. theta energy: -88.326 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: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -974.360193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.360193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.673750 (E_RNA) where: Base-Base interactions energy: -661.808 where: short stacking energy: -275.788 Base-Backbone interact. energy: -3.384 local terms energy: -310.480848 where: bonds (distance) C4'-P energy: -58.843 bonds (distance) P-C4' energy: -68.001 flat angles C4'-P-C4' energy: -58.470 flat angles P-C4'-P energy: -47.679 tors. eta vs tors. theta energy: -77.488 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: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -852.979727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.979727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.797187 (E_RNA) where: Base-Base interactions energy: -588.975 where: short stacking energy: -257.382 Base-Backbone interact. energy: -1.032 local terms energy: -263.789859 where: bonds (distance) C4'-P energy: -52.569 bonds (distance) P-C4' energy: -59.062 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -56.397 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: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -825.291884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.291884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.687846 (E_RNA) where: Base-Base interactions energy: -559.667 where: short stacking energy: -232.415 Base-Backbone interact. energy: 6.762 local terms energy: -274.782746 where: bonds (distance) C4'-P energy: -51.419 bonds (distance) P-C4' energy: -59.034 flat angles C4'-P-C4' energy: -68.839 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -64.131 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -812.345704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.345704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.333721 (E_RNA) where: Base-Base interactions energy: -558.361 where: short stacking energy: -246.717 Base-Backbone interact. energy: -0.399 local terms energy: -256.574070 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -58.545 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -65.331 Dist. restrs. and SS energy: 2.988 (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: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -778.590174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.590174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.129452 (E_RNA) where: Base-Base interactions energy: -544.439 where: short stacking energy: -229.787 Base-Backbone interact. energy: -0.808 local terms energy: -234.883069 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -64.599 flat angles C4'-P-C4' energy: -58.202 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -56.070 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -769.544271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.544271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.195589 (E_RNA) where: Base-Base interactions energy: -527.325 where: short stacking energy: -226.261 Base-Backbone interact. energy: -0.874 local terms energy: -244.995972 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -56.426 flat angles C4'-P-C4' energy: -59.894 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -60.222 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: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1109.187949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.187949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.347635 (E_RNA) where: Base-Base interactions energy: -763.996 where: short stacking energy: -334.886 Base-Backbone interact. energy: -1.018 local terms energy: -347.333907 where: bonds (distance) C4'-P energy: -58.981 bonds (distance) P-C4' energy: -52.405 flat angles C4'-P-C4' energy: -76.935 flat angles P-C4'-P energy: -59.094 tors. eta vs tors. theta energy: -99.919 Dist. restrs. and SS energy: 3.160 (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: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1077.919742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.919742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.094860 (E_RNA) where: Base-Base interactions energy: -746.812 where: short stacking energy: -327.883 Base-Backbone interact. energy: -2.373 local terms energy: -328.910446 where: bonds (distance) C4'-P energy: -62.823 bonds (distance) P-C4' energy: -59.335 flat angles C4'-P-C4' energy: -66.049 flat angles P-C4'-P energy: -42.668 tors. eta vs tors. theta energy: -98.036 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: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1076.896688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.896688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.907977 (E_RNA) where: Base-Base interactions energy: -728.682 where: short stacking energy: -325.052 Base-Backbone interact. energy: 0.343 local terms energy: -349.568744 where: bonds (distance) C4'-P energy: -69.789 bonds (distance) P-C4' energy: -62.495 flat angles C4'-P-C4' energy: -70.262 flat angles P-C4'-P energy: -50.225 tors. eta vs tors. theta energy: -96.797 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: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -994.885933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.885933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.565347 (E_RNA) where: Base-Base interactions energy: -695.274 where: short stacking energy: -303.593 Base-Backbone interact. energy: -0.729 local terms energy: -302.562211 where: bonds (distance) C4'-P energy: -53.403 bonds (distance) P-C4' energy: -60.383 flat angles C4'-P-C4' energy: -62.768 flat angles P-C4'-P energy: -45.862 tors. eta vs tors. theta energy: -80.146 Dist. restrs. and SS energy: 3.679 (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: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -980.959408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.959408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.222189 (E_RNA) where: Base-Base interactions energy: -661.272 where: short stacking energy: -281.641 Base-Backbone interact. energy: -1.341 local terms energy: -319.609648 where: bonds (distance) C4'-P energy: -61.467 bonds (distance) P-C4' energy: -62.614 flat angles C4'-P-C4' energy: -63.612 flat angles P-C4'-P energy: -45.849 tors. eta vs tors. theta energy: -86.068 Dist. restrs. and SS energy: 1.263 (S_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: 181 Temperature: 1.150000 Total energy: -873.037657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.037657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.815600 (E_RNA) where: Base-Base interactions energy: -620.792 where: short stacking energy: -259.661 Base-Backbone interact. energy: -0.978 local terms energy: -252.046009 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -57.474 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -64.696 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -872.147389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.147389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.091912 (E_RNA) where: Base-Base interactions energy: -596.413 where: short stacking energy: -244.243 Base-Backbone interact. energy: -0.977 local terms energy: -277.702077 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -61.543 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -41.593 tors. eta vs tors. theta energy: -68.033 Dist. restrs. and SS energy: 2.945 (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: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -817.389927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.389927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.959490 (E_RNA) where: Base-Base interactions energy: -557.012 where: short stacking energy: -243.267 Base-Backbone interact. energy: -0.676 local terms energy: -263.272261 where: bonds (distance) C4'-P energy: -61.455 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -65.253 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -769.045324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.045324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.997463 (E_RNA) where: Base-Base interactions energy: -533.969 where: short stacking energy: -228.084 Base-Backbone interact. energy: 1.220 local terms energy: -237.248297 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -47.505 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: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -784.781187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.781187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.883861 (E_RNA) where: Base-Base interactions energy: -537.961 where: short stacking energy: -218.422 Base-Backbone interact. energy: -1.098 local terms energy: -248.824951 where: bonds (distance) C4'-P energy: -50.647 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -63.995 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1117.779345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.779345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.632938 (E_RNA) where: Base-Base interactions energy: -759.837 where: short stacking energy: -344.623 Base-Backbone interact. energy: -2.546 local terms energy: -358.250588 where: bonds (distance) C4'-P energy: -64.050 bonds (distance) P-C4' energy: -66.741 flat angles C4'-P-C4' energy: -77.435 flat angles P-C4'-P energy: -55.221 tors. eta vs tors. theta energy: -94.803 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: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1040.719227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.719227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.501783 (E_RNA) where: Base-Base interactions energy: -688.733 where: short stacking energy: -301.639 Base-Backbone interact. energy: -0.360 local terms energy: -352.408465 where: bonds (distance) C4'-P energy: -74.244 bonds (distance) P-C4' energy: -59.679 flat angles C4'-P-C4' energy: -74.571 flat angles P-C4'-P energy: -52.159 tors. eta vs tors. theta energy: -91.755 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: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1066.018940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.018940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.631300 (E_RNA) where: Base-Base interactions energy: -735.934 where: short stacking energy: -317.540 Base-Backbone interact. energy: -0.643 local terms energy: -330.053997 where: bonds (distance) C4'-P energy: -57.138 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -75.073 flat angles P-C4'-P energy: -56.616 tors. eta vs tors. theta energy: -87.404 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: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -987.058587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.058587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.016846 (E_RNA) where: Base-Base interactions energy: -677.920 where: short stacking energy: -300.308 Base-Backbone interact. energy: -1.579 local terms energy: -311.517325 where: bonds (distance) C4'-P energy: -61.798 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -61.848 flat angles P-C4'-P energy: -48.106 tors. eta vs tors. theta energy: -85.374 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: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -952.143681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.143681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.556956 (E_RNA) where: Base-Base interactions energy: -639.239 where: short stacking energy: -254.648 Base-Backbone interact. energy: -5.397 local terms energy: -307.921142 where: bonds (distance) C4'-P energy: -64.234 bonds (distance) P-C4' energy: -58.033 flat angles C4'-P-C4' energy: -66.107 flat angles P-C4'-P energy: -47.927 tors. eta vs tors. theta energy: -71.621 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: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -901.449106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.449106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.155168 (E_RNA) where: Base-Base interactions energy: -611.638 where: short stacking energy: -271.873 Base-Backbone interact. energy: -1.507 local terms energy: -289.011075 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -56.762 flat angles C4'-P-C4' energy: -61.791 flat angles P-C4'-P energy: -45.250 tors. eta vs tors. theta energy: -74.976 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: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -880.869862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.869862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.934474 (E_RNA) where: Base-Base interactions energy: -608.715 where: short stacking energy: -237.685 Base-Backbone interact. energy: 3.272 local terms energy: -276.491890 where: bonds (distance) C4'-P energy: -58.066 bonds (distance) P-C4' energy: -55.753 flat angles C4'-P-C4' energy: -63.133 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -66.991 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: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -816.724924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.724924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.232969 (E_RNA) where: Base-Base interactions energy: -537.423 where: short stacking energy: -239.815 Base-Backbone interact. energy: -0.991 local terms energy: -279.818835 where: bonds (distance) C4'-P energy: -60.691 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -73.298 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: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -793.634573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.634573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.060304 (E_RNA) where: Base-Base interactions energy: -538.754 where: short stacking energy: -221.769 Base-Backbone interact. energy: -0.651 local terms energy: -255.654655 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -39.294 tors. eta vs tors. theta energy: -59.357 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -742.784881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.784881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.291273 (E_RNA) where: Base-Base interactions energy: -502.160 where: short stacking energy: -217.789 Base-Backbone interact. energy: -0.053 local terms energy: -242.078635 where: bonds (distance) C4'-P energy: -51.954 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -52.434 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1117.670189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.670189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.142280 (E_RNA) where: Base-Base interactions energy: -750.036 where: short stacking energy: -311.430 Base-Backbone interact. energy: -2.230 local terms energy: -368.875838 where: bonds (distance) C4'-P energy: -67.683 bonds (distance) P-C4' energy: -71.087 flat angles C4'-P-C4' energy: -75.496 flat angles P-C4'-P energy: -62.670 tors. eta vs tors. theta energy: -91.940 Dist. restrs. and SS energy: 3.472 (S_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: 183 Temperature: 0.950000 Total energy: -1069.328335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.328335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.925300 (E_RNA) where: Base-Base interactions energy: -725.134 where: short stacking energy: -322.021 Base-Backbone interact. energy: -0.111 local terms energy: -345.680555 where: bonds (distance) C4'-P energy: -56.364 bonds (distance) P-C4' energy: -64.328 flat angles C4'-P-C4' energy: -69.642 flat angles P-C4'-P energy: -55.645 tors. eta vs tors. theta energy: -99.701 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1039.659084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.659084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.694585 (E_RNA) where: Base-Base interactions energy: -721.899 where: short stacking energy: -315.844 Base-Backbone interact. energy: -0.410 local terms energy: -318.385621 where: bonds (distance) C4'-P energy: -49.543 bonds (distance) P-C4' energy: -60.650 flat angles C4'-P-C4' energy: -67.775 flat angles P-C4'-P energy: -44.413 tors. eta vs tors. theta energy: -96.005 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: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1004.945621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.945621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.918259 (E_RNA) where: Base-Base interactions energy: -681.310 where: short stacking energy: -292.845 Base-Backbone interact. energy: -4.100 local terms energy: -320.507573 where: bonds (distance) C4'-P energy: -61.299 bonds (distance) P-C4' energy: -60.922 flat angles C4'-P-C4' energy: -64.672 flat angles P-C4'-P energy: -48.269 tors. eta vs tors. theta energy: -85.345 Dist. restrs. and SS energy: 0.973 (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: 183 Temperature: 1.100000 Total energy: -987.379138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.379138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.595590 (E_RNA) where: Base-Base interactions energy: -685.417 where: short stacking energy: -285.478 Base-Backbone interact. energy: -1.150 local terms energy: -304.029356 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -68.202 flat angles P-C4'-P energy: -44.644 tors. eta vs tors. theta energy: -89.320 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: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -876.009727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.009727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.734158 (E_RNA) where: Base-Base interactions energy: -602.328 where: short stacking energy: -267.823 Base-Backbone interact. energy: -0.315 local terms energy: -275.091817 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -60.460 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -71.345 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -830.113762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.113762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.897650 (E_RNA) where: Base-Base interactions energy: -568.622 where: short stacking energy: -249.748 Base-Backbone interact. energy: 1.285 local terms energy: -264.560463 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -61.562 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -73.587 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -806.238973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.238973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.038642 (E_RNA) where: Base-Base interactions energy: -550.275 where: short stacking energy: -236.020 Base-Backbone interact. energy: -0.263 local terms energy: -256.500994 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -59.680 flat angles P-C4'-P energy: -45.622 tors. eta vs tors. theta energy: -60.044 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -811.470548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.470548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.094134 (E_RNA) where: Base-Base interactions energy: -557.916 where: short stacking energy: -229.112 Base-Backbone interact. energy: -0.321 local terms energy: -253.856656 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -58.059 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -58.023 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: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -761.108335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.108335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.530144 (E_RNA) where: Base-Base interactions energy: -521.086 where: short stacking energy: -224.600 Base-Backbone interact. energy: -0.411 local terms energy: -241.033203 where: bonds (distance) C4'-P energy: -50.520 bonds (distance) P-C4' energy: -62.087 flat angles C4'-P-C4' energy: -54.784 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -54.933 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: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1140.663244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.663244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.202856 (E_RNA) where: Base-Base interactions energy: -781.258 where: short stacking energy: -328.180 Base-Backbone interact. energy: -0.551 local terms energy: -362.393743 where: bonds (distance) C4'-P energy: -56.778 bonds (distance) P-C4' energy: -75.333 flat angles C4'-P-C4' energy: -78.488 flat angles P-C4'-P energy: -52.661 tors. eta vs tors. theta energy: -99.135 Dist. restrs. and SS energy: 3.540 (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: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1086.657212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.657212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.607360 (E_RNA) where: Base-Base interactions energy: -749.601 where: short stacking energy: -334.943 Base-Backbone interact. energy: -0.553 local terms energy: -337.453443 where: bonds (distance) C4'-P energy: -53.559 bonds (distance) P-C4' energy: -70.132 flat angles C4'-P-C4' energy: -70.597 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -102.816 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: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1050.135869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.135869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.811599 (E_RNA) where: Base-Base interactions energy: -723.920 where: short stacking energy: -309.465 Base-Backbone interact. energy: -0.694 local terms energy: -326.197605 where: bonds (distance) C4'-P energy: -63.686 bonds (distance) P-C4' energy: -55.161 flat angles C4'-P-C4' energy: -73.973 flat angles P-C4'-P energy: -44.301 tors. eta vs tors. theta energy: -89.076 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: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -988.860520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.860520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.861093 (E_RNA) where: Base-Base interactions energy: -664.375 where: short stacking energy: -278.491 Base-Backbone interact. energy: -0.617 local terms energy: -324.868497 where: bonds (distance) C4'-P energy: -65.534 bonds (distance) P-C4' energy: -61.927 flat angles C4'-P-C4' energy: -66.800 flat angles P-C4'-P energy: -47.382 tors. eta vs tors. theta energy: -83.225 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: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -973.791379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.791379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.038791 (E_RNA) where: Base-Base interactions energy: -669.424 where: short stacking energy: -291.456 Base-Backbone interact. energy: -0.700 local terms energy: -304.914287 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -63.679 flat angles C4'-P-C4' energy: -71.352 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -81.670 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: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -872.819321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.819321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.645035 (E_RNA) where: Base-Base interactions energy: -597.435 where: short stacking energy: -255.759 Base-Backbone interact. energy: 1.273 local terms energy: -278.483022 where: bonds (distance) C4'-P energy: -55.874 bonds (distance) P-C4' energy: -57.047 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -71.156 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -816.369305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.369305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.784228 (E_RNA) where: Base-Base interactions energy: -566.941 where: short stacking energy: -245.428 Base-Backbone interact. energy: -0.084 local terms energy: -250.758877 where: bonds (distance) C4'-P energy: -60.659 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -58.368 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -64.020 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -828.685011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.685011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.424935 (E_RNA) where: Base-Base interactions energy: -560.039 where: short stacking energy: -235.425 Base-Backbone interact. energy: 0.200 local terms energy: -269.585336 where: bonds (distance) C4'-P energy: -55.679 bonds (distance) P-C4' energy: -58.320 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -66.792 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: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -778.804159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.804159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.902746 (E_RNA) where: Base-Base interactions energy: -524.462 where: short stacking energy: -221.422 Base-Backbone interact. energy: 0.044 local terms energy: -255.484741 where: bonds (distance) C4'-P energy: -61.887 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -57.201 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -57.207 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: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -750.139001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.139001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.739126 (E_RNA) where: Base-Base interactions energy: -521.019 where: short stacking energy: -210.496 Base-Backbone interact. energy: 3.178 local terms energy: -233.898187 where: bonds (distance) C4'-P energy: -57.414 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1127.926279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.926279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.474649 (E_RNA) where: Base-Base interactions energy: -783.579 where: short stacking energy: -347.617 Base-Backbone interact. energy: -1.064 local terms energy: -345.832250 where: bonds (distance) C4'-P energy: -59.278 bonds (distance) P-C4' energy: -65.567 flat angles C4'-P-C4' energy: -65.909 flat angles P-C4'-P energy: -50.246 tors. eta vs tors. theta energy: -104.833 Dist. restrs. and SS energy: 2.548 (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: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1083.215092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.215092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.627658 (E_RNA) where: Base-Base interactions energy: -734.740 where: short stacking energy: -318.456 Base-Backbone interact. energy: 1.497 local terms energy: -350.385428 where: bonds (distance) C4'-P energy: -69.548 bonds (distance) P-C4' energy: -61.823 flat angles C4'-P-C4' energy: -71.771 flat angles P-C4'-P energy: -47.717 tors. eta vs tors. theta energy: -99.526 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: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1054.762600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.762600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.901147 (E_RNA) where: Base-Base interactions energy: -738.121 where: short stacking energy: -310.075 Base-Backbone interact. energy: -0.516 local terms energy: -317.264890 where: bonds (distance) C4'-P energy: -55.509 bonds (distance) P-C4' energy: -61.163 flat angles C4'-P-C4' energy: -67.863 flat angles P-C4'-P energy: -40.303 tors. eta vs tors. theta energy: -92.427 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: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1025.360729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.360729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.962829 (E_RNA) where: Base-Base interactions energy: -686.322 where: short stacking energy: -302.451 Base-Backbone interact. energy: 0.925 local terms energy: -341.565500 where: bonds (distance) C4'-P energy: -66.391 bonds (distance) P-C4' energy: -65.032 flat angles C4'-P-C4' energy: -75.997 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -91.048 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: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -951.162647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.162647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.053949 (E_RNA) where: Base-Base interactions energy: -631.518 where: short stacking energy: -266.423 Base-Backbone interact. energy: -2.064 local terms energy: -318.471719 where: bonds (distance) C4'-P energy: -65.118 bonds (distance) P-C4' energy: -64.292 flat angles C4'-P-C4' energy: -70.101 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -77.897 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: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -849.543594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.543594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.109103 (E_RNA) where: Base-Base interactions energy: -580.072 where: short stacking energy: -246.245 Base-Backbone interact. energy: 3.211 local terms energy: -274.247780 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -70.832 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -40.763 tors. eta vs tors. theta energy: -63.555 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: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -849.128857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.128857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.102482 (E_RNA) where: Base-Base interactions energy: -566.739 where: short stacking energy: -244.576 Base-Backbone interact. energy: 1.983 local terms energy: -285.347080 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -58.848 flat angles C4'-P-C4' energy: -62.237 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -72.123 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: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -847.977170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.977170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.624010 (E_RNA) where: Base-Base interactions energy: -581.823 where: short stacking energy: -255.335 Base-Backbone interact. energy: -0.779 local terms energy: -267.022233 where: bonds (distance) C4'-P energy: -62.738 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -66.340 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -64.688 Dist. restrs. and SS energy: 1.647 (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: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -797.923514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.923514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.602998 (E_RNA) where: Base-Base interactions energy: -548.878 where: short stacking energy: -222.221 Base-Backbone interact. energy: -1.377 local terms energy: -249.348431 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -55.752 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -54.554 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: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -755.307353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.307353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.693601 (E_RNA) where: Base-Base interactions energy: -499.076 where: short stacking energy: -198.578 Base-Backbone interact. energy: 0.989 local terms energy: -258.606585 where: bonds (distance) C4'-P energy: -60.882 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -58.620 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -59.360 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1134.041599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.041599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.461830 (E_RNA) where: Base-Base interactions energy: -773.585 where: short stacking energy: -329.334 Base-Backbone interact. energy: 0.274 local terms energy: -362.150589 where: bonds (distance) C4'-P energy: -64.934 bonds (distance) P-C4' energy: -71.564 flat angles C4'-P-C4' energy: -72.849 flat angles P-C4'-P energy: -52.567 tors. eta vs tors. theta energy: -100.237 Dist. restrs. and SS energy: 1.420 (S_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: 186 Temperature: 0.950000 Total energy: -1092.824020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.824020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.510583 (E_RNA) where: Base-Base interactions energy: -748.779 where: short stacking energy: -313.939 Base-Backbone interact. energy: -1.124 local terms energy: -343.607291 where: bonds (distance) C4'-P energy: -65.750 bonds (distance) P-C4' energy: -57.635 flat angles C4'-P-C4' energy: -80.584 flat angles P-C4'-P energy: -48.536 tors. eta vs tors. theta energy: -91.102 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: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1073.594944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.594944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.458560 (E_RNA) where: Base-Base interactions energy: -744.112 where: short stacking energy: -319.857 Base-Backbone interact. energy: -0.399 local terms energy: -329.947192 where: bonds (distance) C4'-P energy: -63.520 bonds (distance) P-C4' energy: -66.749 flat angles C4'-P-C4' energy: -66.825 flat angles P-C4'-P energy: -41.844 tors. eta vs tors. theta energy: -91.009 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: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1021.038817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.038817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.882750 (E_RNA) where: Base-Base interactions energy: -689.689 where: short stacking energy: -305.279 Base-Backbone interact. energy: -0.037 local terms energy: -332.157184 where: bonds (distance) C4'-P energy: -70.341 bonds (distance) P-C4' energy: -62.562 flat angles C4'-P-C4' energy: -65.008 flat angles P-C4'-P energy: -41.345 tors. eta vs tors. theta energy: -92.901 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: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -925.248147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.248147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.522826 (E_RNA) where: Base-Base interactions energy: -633.678 where: short stacking energy: -272.247 Base-Backbone interact. energy: -0.836 local terms energy: -292.008717 where: bonds (distance) C4'-P energy: -51.568 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -64.443 flat angles P-C4'-P energy: -43.686 tors. eta vs tors. theta energy: -79.708 Dist. restrs. and SS energy: 1.275 (S_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: 186 Temperature: 1.150000 Total energy: -878.199295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.199295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.920510 (E_RNA) where: Base-Base interactions energy: -600.967 where: short stacking energy: -259.975 Base-Backbone interact. energy: -1.478 local terms energy: -276.475303 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -63.022 flat angles C4'-P-C4' energy: -71.008 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -57.983 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: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -843.766255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.766255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.970766 (E_RNA) where: Base-Base interactions energy: -567.444 where: short stacking energy: -248.064 Base-Backbone interact. energy: -1.781 local terms energy: -275.745681 where: bonds (distance) C4'-P energy: -64.996 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -67.192 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: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -814.872022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.872022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.806909 (E_RNA) where: Base-Base interactions energy: -549.419 where: short stacking energy: -233.932 Base-Backbone interact. energy: 0.716 local terms energy: -267.103655 where: bonds (distance) C4'-P energy: -54.252 bonds (distance) P-C4' energy: -62.489 flat angles C4'-P-C4' energy: -57.015 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -59.506 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: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -759.420677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.420677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.311501 (E_RNA) where: Base-Base interactions energy: -532.184 where: short stacking energy: -217.918 Base-Backbone interact. energy: -1.403 local terms energy: -226.724064 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -56.279 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -38.380 tors. eta vs tors. theta energy: -46.621 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: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -763.156195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.156195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.906605 (E_RNA) where: Base-Base interactions energy: -510.636 where: short stacking energy: -210.473 Base-Backbone interact. energy: 0.759 local terms energy: -255.030026 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -65.446 flat angles C4'-P-C4' energy: -58.842 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 1.750 (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: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1148.292988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.292988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.514164 (E_RNA) where: Base-Base interactions energy: -780.705 where: short stacking energy: -338.672 Base-Backbone interact. energy: -2.343 local terms energy: -365.465685 where: bonds (distance) C4'-P energy: -70.572 bonds (distance) P-C4' energy: -69.104 flat angles C4'-P-C4' energy: -73.534 flat angles P-C4'-P energy: -51.822 tors. eta vs tors. theta energy: -100.433 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: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1073.519151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.519151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.017949 (E_RNA) where: Base-Base interactions energy: -730.260 where: short stacking energy: -310.045 Base-Backbone interact. energy: -1.893 local terms energy: -341.865615 where: bonds (distance) C4'-P energy: -61.205 bonds (distance) P-C4' energy: -69.586 flat angles C4'-P-C4' energy: -74.216 flat angles P-C4'-P energy: -48.932 tors. eta vs tors. theta energy: -87.926 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: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1072.537468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.537468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.998404 (E_RNA) where: Base-Base interactions energy: -747.486 where: short stacking energy: -315.882 Base-Backbone interact. energy: -1.425 local terms energy: -324.087131 where: bonds (distance) C4'-P energy: -54.969 bonds (distance) P-C4' energy: -61.905 flat angles C4'-P-C4' energy: -72.177 flat angles P-C4'-P energy: -44.382 tors. eta vs tors. theta energy: -90.653 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1008.765271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.765271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.485034 (E_RNA) where: Base-Base interactions energy: -692.290 where: short stacking energy: -295.364 Base-Backbone interact. energy: -0.647 local terms energy: -316.548360 where: bonds (distance) C4'-P energy: -54.255 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -74.916 flat angles P-C4'-P energy: -50.216 tors. eta vs tors. theta energy: -91.129 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: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -950.850177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.850177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.113853 (E_RNA) where: Base-Base interactions energy: -639.798 where: short stacking energy: -294.554 Base-Backbone interact. energy: -2.361 local terms energy: -309.955479 where: bonds (distance) C4'-P energy: -62.783 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -72.890 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -88.599 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: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -845.709729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.709729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.791646 (E_RNA) where: Base-Base interactions energy: -565.097 where: short stacking energy: -236.503 Base-Backbone interact. energy: -0.680 local terms energy: -281.013924 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -55.324 flat angles C4'-P-C4' energy: -70.482 flat angles P-C4'-P energy: -50.687 tors. eta vs tors. theta energy: -50.713 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: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -840.218751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.218751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.990656 (E_RNA) where: Base-Base interactions energy: -570.430 where: short stacking energy: -251.554 Base-Backbone interact. energy: -1.781 local terms energy: -271.780415 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -52.993 flat angles C4'-P-C4' energy: -63.399 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -68.985 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: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -825.775616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.775616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.034405 (E_RNA) where: Base-Base interactions energy: -555.784 where: short stacking energy: -245.649 Base-Backbone interact. energy: -1.170 local terms energy: -270.080721 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -61.733 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -62.707 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: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -759.485126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.485126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.545869 (E_RNA) where: Base-Base interactions energy: -520.148 where: short stacking energy: -220.307 Base-Backbone interact. energy: -2.320 local terms energy: -238.077780 where: bonds (distance) C4'-P energy: -55.222 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -60.276 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -43.455 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: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -793.692095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.692095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.764041 (E_RNA) where: Base-Base interactions energy: -533.345 where: short stacking energy: -227.753 Base-Backbone interact. energy: -0.482 local terms energy: -260.937567 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -68.920 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -56.972 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: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1092.782647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.782647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.302168 (E_RNA) where: Base-Base interactions energy: -740.545 where: short stacking energy: -324.171 Base-Backbone interact. energy: -1.014 local terms energy: -351.743405 where: bonds (distance) C4'-P energy: -67.610 bonds (distance) P-C4' energy: -65.713 flat angles C4'-P-C4' energy: -71.620 flat angles P-C4'-P energy: -48.919 tors. eta vs tors. theta energy: -97.881 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: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1127.708352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.708352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.018668 (E_RNA) where: Base-Base interactions energy: -774.206 where: short stacking energy: -326.309 Base-Backbone interact. energy: -5.564 local terms energy: -349.248621 where: bonds (distance) C4'-P energy: -63.404 bonds (distance) P-C4' energy: -61.165 flat angles C4'-P-C4' energy: -75.299 flat angles P-C4'-P energy: -53.930 tors. eta vs tors. theta energy: -95.450 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: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1084.241285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.241285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.409194 (E_RNA) where: Base-Base interactions energy: -722.250 where: short stacking energy: -317.843 Base-Backbone interact. energy: -2.294 local terms energy: -360.864945 where: bonds (distance) C4'-P energy: -66.042 bonds (distance) P-C4' energy: -63.318 flat angles C4'-P-C4' energy: -79.117 flat angles P-C4'-P energy: -48.853 tors. eta vs tors. theta energy: -103.535 Dist. restrs. and SS energy: 1.168 (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: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1019.311303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.311303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.120968 (E_RNA) where: Base-Base interactions energy: -693.776 where: short stacking energy: -295.596 Base-Backbone interact. energy: -3.098 local terms energy: -323.246798 where: bonds (distance) C4'-P energy: -57.561 bonds (distance) P-C4' energy: -58.410 flat angles C4'-P-C4' energy: -72.499 flat angles P-C4'-P energy: -43.356 tors. eta vs tors. theta energy: -91.421 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: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -978.793670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.793670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.950637 (E_RNA) where: Base-Base interactions energy: -671.225 where: short stacking energy: -278.838 Base-Backbone interact. energy: 1.148 local terms energy: -308.873647 where: bonds (distance) C4'-P energy: -59.369 bonds (distance) P-C4' energy: -57.623 flat angles C4'-P-C4' energy: -72.279 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -80.722 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: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -875.799399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.799399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.121990 (E_RNA) where: Base-Base interactions energy: -582.524 where: short stacking energy: -238.110 Base-Backbone interact. energy: -0.058 local terms energy: -293.539270 where: bonds (distance) C4'-P energy: -66.972 bonds (distance) P-C4' energy: -52.038 flat angles C4'-P-C4' energy: -68.792 flat angles P-C4'-P energy: -44.421 tors. eta vs tors. theta energy: -61.315 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: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -886.144153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.144153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.510743 (E_RNA) where: Base-Base interactions energy: -609.330 where: short stacking energy: -269.383 Base-Backbone interact. energy: 1.244 local terms energy: -278.424495 where: bonds (distance) C4'-P energy: -58.165 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -63.957 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -72.497 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: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -809.988088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.988088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.472046 (E_RNA) where: Base-Base interactions energy: -544.261 where: short stacking energy: -229.453 Base-Backbone interact. energy: -1.312 local terms energy: -264.899726 where: bonds (distance) C4'-P energy: -57.123 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -55.457 flat angles P-C4'-P energy: -41.619 tors. eta vs tors. theta energy: -63.194 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: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -785.221737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.221737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.269620 (E_RNA) where: Base-Base interactions energy: -534.468 where: short stacking energy: -231.536 Base-Backbone interact. energy: -1.387 local terms energy: -250.414665 where: bonds (distance) C4'-P energy: -61.522 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -60.053 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -754.281696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.281696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.838634 (E_RNA) where: Base-Base interactions energy: -515.197 where: short stacking energy: -216.623 Base-Backbone interact. energy: 2.995 local terms energy: -242.636703 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -53.954 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -51.493 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: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1130.757584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.757584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.654565 (E_RNA) where: Base-Base interactions energy: -776.803 where: short stacking energy: -337.873 Base-Backbone interact. energy: -0.957 local terms energy: -353.894885 where: bonds (distance) C4'-P energy: -68.864 bonds (distance) P-C4' energy: -60.038 flat angles C4'-P-C4' energy: -71.020 flat angles P-C4'-P energy: -53.191 tors. eta vs tors. theta energy: -100.782 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: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1110.566332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.566332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.179365 (E_RNA) where: Base-Base interactions energy: -756.200 where: short stacking energy: -329.748 Base-Backbone interact. energy: -0.434 local terms energy: -355.545404 where: bonds (distance) C4'-P energy: -68.357 bonds (distance) P-C4' energy: -66.733 flat angles C4'-P-C4' energy: -70.675 flat angles P-C4'-P energy: -52.469 tors. eta vs tors. theta energy: -97.311 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1087.889906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.889906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.721623 (E_RNA) where: Base-Base interactions energy: -765.120 where: short stacking energy: -316.457 Base-Backbone interact. energy: -1.607 local terms energy: -321.994726 where: bonds (distance) C4'-P energy: -58.861 bonds (distance) P-C4' energy: -63.132 flat angles C4'-P-C4' energy: -60.809 flat angles P-C4'-P energy: -44.882 tors. eta vs tors. theta energy: -94.310 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: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1010.542403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.542403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.054137 (E_RNA) where: Base-Base interactions energy: -688.311 where: short stacking energy: -305.075 Base-Backbone interact. energy: -0.240 local terms energy: -322.502820 where: bonds (distance) C4'-P energy: -55.975 bonds (distance) P-C4' energy: -68.166 flat angles C4'-P-C4' energy: -61.321 flat angles P-C4'-P energy: -47.112 tors. eta vs tors. theta energy: -89.929 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: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -947.155488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.155488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.907277 (E_RNA) where: Base-Base interactions energy: -647.046 where: short stacking energy: -285.050 Base-Backbone interact. energy: -0.249 local terms energy: -300.611997 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -58.109 flat angles C4'-P-C4' energy: -60.904 flat angles P-C4'-P energy: -52.328 tors. eta vs tors. theta energy: -77.023 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: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -877.803287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.803287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.663007 (E_RNA) where: Base-Base interactions energy: -580.440 where: short stacking energy: -253.170 Base-Backbone interact. energy: -0.978 local terms energy: -297.245261 where: bonds (distance) C4'-P energy: -55.115 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -69.301 flat angles P-C4'-P energy: -42.092 tors. eta vs tors. theta energy: -63.031 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: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -836.562715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.562715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.222116 (E_RNA) where: Base-Base interactions energy: -584.334 where: short stacking energy: -247.065 Base-Backbone interact. energy: -1.443 local terms energy: -251.445895 where: bonds (distance) C4'-P energy: -53.556 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -62.582 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: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -775.851289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.851289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.086835 (E_RNA) where: Base-Base interactions energy: -519.715 where: short stacking energy: -227.103 Base-Backbone interact. energy: -0.938 local terms energy: -260.434035 where: bonds (distance) C4'-P energy: -59.167 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -62.349 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -59.207 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -795.350065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.350065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.790337 (E_RNA) where: Base-Base interactions energy: -541.245 where: short stacking energy: -224.010 Base-Backbone interact. energy: -0.698 local terms energy: -253.847481 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -56.574 flat angles C4'-P-C4' energy: -58.689 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -59.399 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: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -721.436098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.436098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.829672 (E_RNA) where: Base-Base interactions energy: -495.253 where: short stacking energy: -209.835 Base-Backbone interact. energy: 5.389 local terms energy: -233.965898 where: bonds (distance) C4'-P energy: -54.051 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -65.298 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 2.394 (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: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1127.856633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.856633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.577003 (E_RNA) where: Base-Base interactions energy: -764.054 where: short stacking energy: -340.918 Base-Backbone interact. energy: -3.386 local terms energy: -361.136505 where: bonds (distance) C4'-P energy: -66.165 bonds (distance) P-C4' energy: -62.875 flat angles C4'-P-C4' energy: -75.830 flat angles P-C4'-P energy: -53.856 tors. eta vs tors. theta energy: -102.410 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: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1101.404108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.404108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.942718 (E_RNA) where: Base-Base interactions energy: -759.978 where: short stacking energy: -342.131 Base-Backbone interact. energy: -1.196 local terms energy: -340.768792 where: bonds (distance) C4'-P energy: -65.338 bonds (distance) P-C4' energy: -62.925 flat angles C4'-P-C4' energy: -66.157 flat angles P-C4'-P energy: -45.329 tors. eta vs tors. theta energy: -101.019 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: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1059.002401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.002401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.378636 (E_RNA) where: Base-Base interactions energy: -737.286 where: short stacking energy: -321.442 Base-Backbone interact. energy: 1.002 local terms energy: -323.095111 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -56.551 flat angles C4'-P-C4' energy: -67.597 flat angles P-C4'-P energy: -45.855 tors. eta vs tors. theta energy: -97.154 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: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1035.566644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.566644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.093941 (E_RNA) where: Base-Base interactions energy: -672.969 where: short stacking energy: -309.738 Base-Backbone interact. energy: -1.301 local terms energy: -361.824138 where: bonds (distance) C4'-P energy: -66.807 bonds (distance) P-C4' energy: -75.362 flat angles C4'-P-C4' energy: -69.204 flat angles P-C4'-P energy: -58.038 tors. eta vs tors. theta energy: -92.414 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: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -982.425863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.425863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.775366 (E_RNA) where: Base-Base interactions energy: -669.684 where: short stacking energy: -306.354 Base-Backbone interact. energy: -2.075 local terms energy: -312.016197 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -62.495 flat angles C4'-P-C4' energy: -69.688 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -86.608 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: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -894.416670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.416670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.101243 (E_RNA) where: Base-Base interactions energy: -596.008 where: short stacking energy: -273.603 Base-Backbone interact. energy: 2.023 local terms energy: -301.115933 where: bonds (distance) C4'-P energy: -54.418 bonds (distance) P-C4' energy: -59.834 flat angles C4'-P-C4' energy: -64.484 flat angles P-C4'-P energy: -45.756 tors. eta vs tors. theta energy: -76.624 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: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -843.622093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.622093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.174607 (E_RNA) where: Base-Base interactions energy: -571.647 where: short stacking energy: -241.531 Base-Backbone interact. energy: -0.163 local terms energy: -273.364383 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -58.229 flat angles C4'-P-C4' energy: -60.170 flat angles P-C4'-P energy: -45.949 tors. eta vs tors. theta energy: -61.287 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: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -793.160400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.160400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.364555 (E_RNA) where: Base-Base interactions energy: -525.733 where: short stacking energy: -231.601 Base-Backbone interact. energy: 2.404 local terms energy: -271.035093 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -67.412 flat angles C4'-P-C4' energy: -61.279 flat angles P-C4'-P energy: -44.289 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -751.270166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.270166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.327400 (E_RNA) where: Base-Base interactions energy: -497.554 where: short stacking energy: -214.357 Base-Backbone interact. energy: 0.529 local terms energy: -255.302911 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -58.638 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -56.708 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: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -764.765818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.765818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.499422 (E_RNA) where: Base-Base interactions energy: -510.046 where: short stacking energy: -207.123 Base-Backbone interact. energy: -0.707 local terms energy: -256.746131 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -60.690 flat angles C4'-P-C4' energy: -68.233 flat angles P-C4'-P energy: -38.540 tors. eta vs tors. theta energy: -43.073 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: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1120.209263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.209263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.021800 (E_RNA) where: Base-Base interactions energy: -762.151 where: short stacking energy: -329.599 Base-Backbone interact. energy: 1.090 local terms energy: -359.960962 where: bonds (distance) C4'-P energy: -66.400 bonds (distance) P-C4' energy: -73.014 flat angles C4'-P-C4' energy: -76.603 flat angles P-C4'-P energy: -50.059 tors. eta vs tors. theta energy: -93.886 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: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1085.288494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.288494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.914930 (E_RNA) where: Base-Base interactions energy: -742.772 where: short stacking energy: -316.128 Base-Backbone interact. energy: -3.841 local terms energy: -339.301947 where: bonds (distance) C4'-P energy: -64.295 bonds (distance) P-C4' energy: -60.244 flat angles C4'-P-C4' energy: -76.611 flat angles P-C4'-P energy: -50.913 tors. eta vs tors. theta energy: -87.239 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: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1055.140390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.140390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.028912 (E_RNA) where: Base-Base interactions energy: -727.453 where: short stacking energy: -308.134 Base-Backbone interact. energy: -0.523 local terms energy: -328.052367 where: bonds (distance) C4'-P energy: -56.912 bonds (distance) P-C4' energy: -58.687 flat angles C4'-P-C4' energy: -74.957 flat angles P-C4'-P energy: -48.928 tors. eta vs tors. theta energy: -88.569 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: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1029.391430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.391430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.502262 (E_RNA) where: Base-Base interactions energy: -706.737 where: short stacking energy: -318.332 Base-Backbone interact. energy: -1.999 local terms energy: -321.765523 where: bonds (distance) C4'-P energy: -59.125 bonds (distance) P-C4' energy: -68.878 flat angles C4'-P-C4' energy: -68.327 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -84.082 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: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -954.321023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.321023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.012183 (E_RNA) where: Base-Base interactions energy: -675.592 where: short stacking energy: -286.365 Base-Backbone interact. energy: -1.229 local terms energy: -278.191387 where: bonds (distance) C4'-P energy: -62.708 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -80.573 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: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -870.479977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.479977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.304949 (E_RNA) where: Base-Base interactions energy: -588.489 where: short stacking energy: -257.965 Base-Backbone interact. energy: -0.629 local terms energy: -282.186965 where: bonds (distance) C4'-P energy: -58.142 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -64.058 flat angles P-C4'-P energy: -52.446 tors. eta vs tors. theta energy: -61.654 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: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -854.716627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.716627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.754272 (E_RNA) where: Base-Base interactions energy: -605.547 where: short stacking energy: -253.665 Base-Backbone interact. energy: -0.380 local terms energy: -250.827424 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -63.891 flat angles P-C4'-P energy: -40.506 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: 2.038 (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: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -809.527820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.527820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.218786 (E_RNA) where: Base-Base interactions energy: -558.028 where: short stacking energy: -233.899 Base-Backbone interact. energy: 1.770 local terms energy: -254.961669 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -62.107 flat angles C4'-P-C4' energy: -64.084 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -55.093 Dist. restrs. and SS energy: 1.691 (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: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -791.330786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.330786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.750425 (E_RNA) where: Base-Base interactions energy: -548.157 where: short stacking energy: -231.444 Base-Backbone interact. energy: -0.245 local terms energy: -244.348445 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -56.588 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -56.618 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -791.808125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.808125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.282727 (E_RNA) where: Base-Base interactions energy: -524.409 where: short stacking energy: -220.498 Base-Backbone interact. energy: -2.412 local terms energy: -265.461507 where: bonds (distance) C4'-P energy: -52.589 bonds (distance) P-C4' energy: -60.369 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -57.208 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: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1138.957418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.957418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.014767 (E_RNA) where: Base-Base interactions energy: -788.334 where: short stacking energy: -335.815 Base-Backbone interact. energy: -0.525 local terms energy: -351.156178 where: bonds (distance) C4'-P energy: -67.165 bonds (distance) P-C4' energy: -54.974 flat angles C4'-P-C4' energy: -75.138 flat angles P-C4'-P energy: -50.375 tors. eta vs tors. theta energy: -103.505 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: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1112.084883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.084883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.282667 (E_RNA) where: Base-Base interactions energy: -770.533 where: short stacking energy: -329.903 Base-Backbone interact. energy: -1.958 local terms energy: -339.791249 where: bonds (distance) C4'-P energy: -59.646 bonds (distance) P-C4' energy: -68.998 flat angles C4'-P-C4' energy: -72.040 flat angles P-C4'-P energy: -42.203 tors. eta vs tors. theta energy: -96.905 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: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1020.432370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.432370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.497006 (E_RNA) where: Base-Base interactions energy: -680.390 where: short stacking energy: -292.054 Base-Backbone interact. energy: -1.090 local terms energy: -340.017714 where: bonds (distance) C4'-P energy: -64.128 bonds (distance) P-C4' energy: -64.563 flat angles C4'-P-C4' energy: -69.337 flat angles P-C4'-P energy: -51.076 tors. eta vs tors. theta energy: -90.913 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: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -987.541401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.541401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.745013 (E_RNA) where: Base-Base interactions energy: -672.724 where: short stacking energy: -289.956 Base-Backbone interact. energy: -1.304 local terms energy: -316.716462 where: bonds (distance) C4'-P energy: -62.209 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -65.382 flat angles P-C4'-P energy: -54.808 tors. eta vs tors. theta energy: -86.894 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: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -958.327190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.327190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.975977 (E_RNA) where: Base-Base interactions energy: -643.574 where: short stacking energy: -294.623 Base-Backbone interact. energy: -3.690 local terms energy: -311.711557 where: bonds (distance) C4'-P energy: -56.952 bonds (distance) P-C4' energy: -60.160 flat angles C4'-P-C4' energy: -66.413 flat angles P-C4'-P energy: -43.757 tors. eta vs tors. theta energy: -84.430 Dist. restrs. and SS energy: 0.649 (S_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: 192 Temperature: 1.150000 Total energy: -889.500697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.500697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.376032 (E_RNA) where: Base-Base interactions energy: -597.335 where: short stacking energy: -262.724 Base-Backbone interact. energy: -0.804 local terms energy: -292.237767 where: bonds (distance) C4'-P energy: -60.719 bonds (distance) P-C4' energy: -53.036 flat angles C4'-P-C4' energy: -70.068 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -70.266 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -857.772251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.772251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.201547 (E_RNA) where: Base-Base interactions energy: -568.416 where: short stacking energy: -243.488 Base-Backbone interact. energy: -2.067 local terms energy: -287.718950 where: bonds (distance) C4'-P energy: -64.774 bonds (distance) P-C4' energy: -56.238 flat angles C4'-P-C4' energy: -66.043 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -61.617 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: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -825.954531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.954531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.737978 (E_RNA) where: Base-Base interactions energy: -546.334 where: short stacking energy: -226.563 Base-Backbone interact. energy: -0.408 local terms energy: -280.995140 where: bonds (distance) C4'-P energy: -61.134 bonds (distance) P-C4' energy: -59.013 flat angles C4'-P-C4' energy: -56.632 flat angles P-C4'-P energy: -36.651 tors. eta vs tors. theta energy: -67.565 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: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -782.724775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.724775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.420207 (E_RNA) where: Base-Base interactions energy: -534.671 where: short stacking energy: -231.259 Base-Backbone interact. energy: -0.471 local terms energy: -248.278014 where: bonds (distance) C4'-P energy: -61.047 bonds (distance) P-C4' energy: -55.021 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -53.931 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: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -745.567737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.567737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.816287 (E_RNA) where: Base-Base interactions energy: -518.035 where: short stacking energy: -212.106 Base-Backbone interact. energy: -0.943 local terms energy: -227.838288 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -43.481 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: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1155.441515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.441515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.137041 (E_RNA) where: Base-Base interactions energy: -783.312 where: short stacking energy: -353.183 Base-Backbone interact. energy: -1.790 local terms energy: -371.034486 where: bonds (distance) C4'-P energy: -71.420 bonds (distance) P-C4' energy: -66.521 flat angles C4'-P-C4' energy: -71.457 flat angles P-C4'-P energy: -52.627 tors. eta vs tors. theta energy: -109.009 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: 193 Temperature: 0.950000 Total energy: -1109.741036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.741036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.588108 (E_RNA) where: Base-Base interactions energy: -760.820 where: short stacking energy: -351.028 Base-Backbone interact. energy: -0.091 local terms energy: -349.677010 where: bonds (distance) C4'-P energy: -62.328 bonds (distance) P-C4' energy: -61.452 flat angles C4'-P-C4' energy: -73.821 flat angles P-C4'-P energy: -49.350 tors. eta vs tors. theta energy: -102.726 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: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1014.056961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.056961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.584152 (E_RNA) where: Base-Base interactions energy: -693.723 where: short stacking energy: -283.178 Base-Backbone interact. energy: -0.950 local terms energy: -319.911503 where: bonds (distance) C4'-P energy: -60.598 bonds (distance) P-C4' energy: -66.453 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -52.835 tors. eta vs tors. theta energy: -81.642 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: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1008.624797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.624797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.887855 (E_RNA) where: Base-Base interactions energy: -682.634 where: short stacking energy: -282.286 Base-Backbone interact. energy: -2.343 local terms energy: -323.910713 where: bonds (distance) C4'-P energy: -73.640 bonds (distance) P-C4' energy: -60.096 flat angles C4'-P-C4' energy: -64.131 flat angles P-C4'-P energy: -42.485 tors. eta vs tors. theta energy: -83.559 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: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -967.153626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.153626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.477660 (E_RNA) where: Base-Base interactions energy: -660.700 where: short stacking energy: -278.851 Base-Backbone interact. energy: 0.181 local terms energy: -306.958948 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -58.143 flat angles C4'-P-C4' energy: -69.808 flat angles P-C4'-P energy: -44.644 tors. eta vs tors. theta energy: -83.768 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: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -906.286297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.286297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.262418 (E_RNA) where: Base-Base interactions energy: -632.564 where: short stacking energy: -293.439 Base-Backbone interact. energy: 0.746 local terms energy: -275.444345 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -60.532 flat angles P-C4'-P energy: -41.655 tors. eta vs tors. theta energy: -78.380 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: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -824.348604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.348604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.077677 (E_RNA) where: Base-Base interactions energy: -572.143 where: short stacking energy: -244.803 Base-Backbone interact. energy: -1.182 local terms energy: -251.752305 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -54.758 flat angles C4'-P-C4' energy: -61.460 flat angles P-C4'-P energy: -41.264 tors. eta vs tors. theta energy: -52.139 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: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -820.473851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.473851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.326720 (E_RNA) where: Base-Base interactions energy: -575.875 where: short stacking energy: -245.887 Base-Backbone interact. energy: 3.827 local terms energy: -249.279058 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -54.946 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -60.036 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: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -771.524026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.524026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.231548 (E_RNA) where: Base-Base interactions energy: -523.163 where: short stacking energy: -220.278 Base-Backbone interact. energy: -0.304 local terms energy: -249.764010 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -61.794 flat angles C4'-P-C4' energy: -59.438 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -58.603 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: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -755.868966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.868966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.380374 (E_RNA) where: Base-Base interactions energy: -506.939 where: short stacking energy: -218.295 Base-Backbone interact. energy: 3.052 local terms energy: -252.493344 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -60.043 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -55.678 Dist. restrs. and SS energy: 0.511 (S_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: 194 Temperature: 0.900000 Total energy: -1145.398833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.398833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.690552 (E_RNA) where: Base-Base interactions energy: -787.717 where: short stacking energy: -345.352 Base-Backbone interact. energy: -1.061 local terms energy: -356.912937 where: bonds (distance) C4'-P energy: -63.239 bonds (distance) P-C4' energy: -65.848 flat angles C4'-P-C4' energy: -68.613 flat angles P-C4'-P energy: -51.418 tors. eta vs tors. theta energy: -107.795 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: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1093.624101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.624101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.971184 (E_RNA) where: Base-Base interactions energy: -734.074 where: short stacking energy: -323.899 Base-Backbone interact. energy: -1.382 local terms energy: -358.514863 where: bonds (distance) C4'-P energy: -63.677 bonds (distance) P-C4' energy: -65.938 flat angles C4'-P-C4' energy: -72.341 flat angles P-C4'-P energy: -49.713 tors. eta vs tors. theta energy: -106.846 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: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1038.417971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.417971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.828299 (E_RNA) where: Base-Base interactions energy: -719.041 where: short stacking energy: -304.643 Base-Backbone interact. energy: -0.817 local terms energy: -319.970272 where: bonds (distance) C4'-P energy: -59.352 bonds (distance) P-C4' energy: -58.851 flat angles C4'-P-C4' energy: -65.674 flat angles P-C4'-P energy: -44.314 tors. eta vs tors. theta energy: -91.780 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: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -970.817680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.817680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.588332 (E_RNA) where: Base-Base interactions energy: -658.075 where: short stacking energy: -282.543 Base-Backbone interact. energy: -1.114 local terms energy: -312.399436 where: bonds (distance) C4'-P energy: -58.023 bonds (distance) P-C4' energy: -69.569 flat angles C4'-P-C4' energy: -61.665 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -82.488 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: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -917.995771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.995771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.605066 (E_RNA) where: Base-Base interactions energy: -606.329 where: short stacking energy: -274.281 Base-Backbone interact. energy: -3.110 local terms energy: -309.165338 where: bonds (distance) C4'-P energy: -55.340 bonds (distance) P-C4' energy: -64.508 flat angles C4'-P-C4' energy: -66.989 flat angles P-C4'-P energy: -48.620 tors. eta vs tors. theta energy: -73.709 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: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -898.170937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.170937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.804149 (E_RNA) where: Base-Base interactions energy: -612.681 where: short stacking energy: -270.385 Base-Backbone interact. energy: 1.723 local terms energy: -287.845881 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -57.962 flat angles C4'-P-C4' energy: -68.542 flat angles P-C4'-P energy: -38.544 tors. eta vs tors. theta energy: -73.707 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: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -885.038939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.038939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.352481 (E_RNA) where: Base-Base interactions energy: -607.246 where: short stacking energy: -261.562 Base-Backbone interact. energy: -0.627 local terms energy: -277.480162 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -61.497 flat angles C4'-P-C4' energy: -59.026 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -68.446 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: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -809.550478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.550478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.134296 (E_RNA) where: Base-Base interactions energy: -552.747 where: short stacking energy: -233.736 Base-Backbone interact. energy: -1.121 local terms energy: -256.266538 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -72.209 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: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -815.688815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.688815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.750896 (E_RNA) where: Base-Base interactions energy: -561.894 where: short stacking energy: -248.953 Base-Backbone interact. energy: -0.359 local terms energy: -254.497958 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -52.530 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -65.495 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: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -749.695292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.695292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.733793 (E_RNA) where: Base-Base interactions energy: -536.137 where: short stacking energy: -207.649 Base-Backbone interact. energy: 3.810 local terms energy: -218.406602 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -58.108 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -47.413 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: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1144.575945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.575945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.084281 (E_RNA) where: Base-Base interactions energy: -786.065 where: short stacking energy: -338.761 Base-Backbone interact. energy: -2.238 local terms energy: -356.780602 where: bonds (distance) C4'-P energy: -61.634 bonds (distance) P-C4' energy: -58.350 flat angles C4'-P-C4' energy: -75.129 flat angles P-C4'-P energy: -55.793 tors. eta vs tors. theta energy: -105.875 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: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1073.717066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.717066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.415395 (E_RNA) where: Base-Base interactions energy: -724.227 where: short stacking energy: -307.337 Base-Backbone interact. energy: -1.290 local terms energy: -348.898597 where: bonds (distance) C4'-P energy: -57.567 bonds (distance) P-C4' energy: -72.707 flat angles C4'-P-C4' energy: -71.145 flat angles P-C4'-P energy: -46.529 tors. eta vs tors. theta energy: -100.952 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: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1034.172246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.172246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.235450 (E_RNA) where: Base-Base interactions energy: -703.222 where: short stacking energy: -286.599 Base-Backbone interact. energy: -1.378 local terms energy: -330.636043 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -60.349 flat angles C4'-P-C4' energy: -74.737 flat angles P-C4'-P energy: -51.100 tors. eta vs tors. theta energy: -94.335 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: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -989.738974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.738974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.482538 (E_RNA) where: Base-Base interactions energy: -662.432 where: short stacking energy: -295.537 Base-Backbone interact. energy: -0.777 local terms energy: -328.273465 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -62.282 flat angles C4'-P-C4' energy: -74.146 flat angles P-C4'-P energy: -44.866 tors. eta vs tors. theta energy: -94.497 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: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -958.778719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.778719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.065177 (E_RNA) where: Base-Base interactions energy: -649.294 where: short stacking energy: -275.146 Base-Backbone interact. energy: -1.665 local terms energy: -309.106067 where: bonds (distance) C4'-P energy: -59.690 bonds (distance) P-C4' energy: -57.332 flat angles C4'-P-C4' energy: -71.883 flat angles P-C4'-P energy: -42.095 tors. eta vs tors. theta energy: -78.106 Dist. restrs. and SS energy: 1.286 (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: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -954.080317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.080317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.491144 (E_RNA) where: Base-Base interactions energy: -653.642 where: short stacking energy: -293.785 Base-Backbone interact. energy: -1.766 local terms energy: -300.082912 where: bonds (distance) C4'-P energy: -58.923 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -60.100 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -92.916 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: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -839.087358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.087358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.473631 (E_RNA) where: Base-Base interactions energy: -582.786 where: short stacking energy: -238.683 Base-Backbone interact. energy: -2.272 local terms energy: -255.415525 where: bonds (distance) C4'-P energy: -52.523 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -57.411 Dist. restrs. and SS energy: 1.386 (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: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -830.244900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.244900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.732021 (E_RNA) where: Base-Base interactions energy: -555.602 where: short stacking energy: -236.305 Base-Backbone interact. energy: -0.975 local terms energy: -274.154845 where: bonds (distance) C4'-P energy: -62.112 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -60.366 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -65.687 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: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -788.613093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.613093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.357232 (E_RNA) where: Base-Base interactions energy: -553.065 where: short stacking energy: -245.052 Base-Backbone interact. energy: 1.098 local terms energy: -237.390145 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -61.040 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: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -764.968143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.968143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.349227 (E_RNA) where: Base-Base interactions energy: -507.254 where: short stacking energy: -224.922 Base-Backbone interact. energy: -1.618 local terms energy: -258.477804 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -70.800 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -64.047 Dist. restrs. and SS energy: 2.381 (S_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: 196 Temperature: 0.900000 Total energy: -1134.538775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.538775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.912017 (E_RNA) where: Base-Base interactions energy: -785.679 where: short stacking energy: -338.866 Base-Backbone interact. energy: -1.451 local terms energy: -347.781588 where: bonds (distance) C4'-P energy: -66.338 bonds (distance) P-C4' energy: -65.736 flat angles C4'-P-C4' energy: -67.759 flat angles P-C4'-P energy: -52.419 tors. eta vs tors. theta energy: -95.530 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: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1090.235934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.235934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.997123 (E_RNA) where: Base-Base interactions energy: -747.500 where: short stacking energy: -320.590 Base-Backbone interact. energy: -1.071 local terms energy: -342.426245 where: bonds (distance) C4'-P energy: -66.280 bonds (distance) P-C4' energy: -65.733 flat angles C4'-P-C4' energy: -72.596 flat angles P-C4'-P energy: -40.732 tors. eta vs tors. theta energy: -97.086 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: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1033.589917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.589917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.047964 (E_RNA) where: Base-Base interactions energy: -708.453 where: short stacking energy: -306.563 Base-Backbone interact. energy: -1.842 local terms energy: -324.752853 where: bonds (distance) C4'-P energy: -53.467 bonds (distance) P-C4' energy: -64.111 flat angles C4'-P-C4' energy: -73.276 flat angles P-C4'-P energy: -40.748 tors. eta vs tors. theta energy: -93.151 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: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -957.602993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.602993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.373624 (E_RNA) where: Base-Base interactions energy: -645.919 where: short stacking energy: -294.236 Base-Backbone interact. energy: 0.761 local terms energy: -313.216421 where: bonds (distance) C4'-P energy: -61.123 bonds (distance) P-C4' energy: -60.218 flat angles C4'-P-C4' energy: -69.866 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -82.011 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: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -953.342499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.342499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.184615 (E_RNA) where: Base-Base interactions energy: -662.579 where: short stacking energy: -270.025 Base-Backbone interact. energy: -0.925 local terms energy: -290.680757 where: bonds (distance) C4'-P energy: -51.305 bonds (distance) P-C4' energy: -58.549 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -79.697 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: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -935.628003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.628003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.802317 (E_RNA) where: Base-Base interactions energy: -659.701 where: short stacking energy: -271.554 Base-Backbone interact. energy: -1.421 local terms energy: -275.679823 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -62.754 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -82.767 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: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -853.636207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.636207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.129930 (E_RNA) where: Base-Base interactions energy: -571.259 where: short stacking energy: -238.511 Base-Backbone interact. energy: -0.579 local terms energy: -282.291968 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -64.995 flat angles C4'-P-C4' energy: -57.179 flat angles P-C4'-P energy: -48.232 tors. eta vs tors. theta energy: -61.891 Dist. restrs. and SS energy: 0.494 (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: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -806.729581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.729581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.577885 (E_RNA) where: Base-Base interactions energy: -551.227 where: short stacking energy: -227.247 Base-Backbone interact. energy: -0.489 local terms energy: -256.861860 where: bonds (distance) C4'-P energy: -52.935 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -57.786 flat angles P-C4'-P energy: -41.978 tors. eta vs tors. theta energy: -58.654 Dist. restrs. and SS energy: 1.848 (S_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: 196 Temperature: 1.300000 Total energy: -791.225927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.225927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.673347 (E_RNA) where: Base-Base interactions energy: -542.634 where: short stacking energy: -230.757 Base-Backbone interact. energy: -0.019 local terms energy: -250.020138 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -56.646 flat angles C4'-P-C4' energy: -62.354 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -56.071 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: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -802.982189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.982189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.838867 (E_RNA) where: Base-Base interactions energy: -544.775 where: short stacking energy: -233.539 Base-Backbone interact. energy: -1.067 local terms energy: -257.997612 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -62.358 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -63.851 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: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1125.739365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.739365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.383693 (E_RNA) where: Base-Base interactions energy: -774.673 where: short stacking energy: -350.356 Base-Backbone interact. energy: 0.612 local terms energy: -352.322640 where: bonds (distance) C4'-P energy: -66.116 bonds (distance) P-C4' energy: -64.017 flat angles C4'-P-C4' energy: -72.089 flat angles P-C4'-P energy: -50.043 tors. eta vs tors. theta energy: -100.058 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: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1097.687544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.687544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.203712 (E_RNA) where: Base-Base interactions energy: -756.035 where: short stacking energy: -328.249 Base-Backbone interact. energy: -1.435 local terms energy: -340.734510 where: bonds (distance) C4'-P energy: -70.873 bonds (distance) P-C4' energy: -59.145 flat angles C4'-P-C4' energy: -76.174 flat angles P-C4'-P energy: -40.597 tors. eta vs tors. theta energy: -93.944 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: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1043.524085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.524085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.813637 (E_RNA) where: Base-Base interactions energy: -717.531 where: short stacking energy: -307.832 Base-Backbone interact. energy: -1.872 local terms energy: -325.411024 where: bonds (distance) C4'-P energy: -58.794 bonds (distance) P-C4' energy: -63.412 flat angles C4'-P-C4' energy: -67.260 flat angles P-C4'-P energy: -45.885 tors. eta vs tors. theta energy: -90.061 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: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -983.657979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.657979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.601841 (E_RNA) where: Base-Base interactions energy: -699.837 where: short stacking energy: -287.061 Base-Backbone interact. energy: -0.609 local terms energy: -284.155982 where: bonds (distance) C4'-P energy: -55.242 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -63.761 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -75.329 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: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -934.767870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.767870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.967041 (E_RNA) where: Base-Base interactions energy: -640.386 where: short stacking energy: -294.418 Base-Backbone interact. energy: -0.915 local terms energy: -294.666488 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -66.905 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -80.249 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: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -939.712449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.712449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.552019 (E_RNA) where: Base-Base interactions energy: -638.924 where: short stacking energy: -271.081 Base-Backbone interact. energy: -0.513 local terms energy: -301.115984 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -66.677 flat angles C4'-P-C4' energy: -59.947 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -79.487 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: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -866.685821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.685821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.383032 (E_RNA) where: Base-Base interactions energy: -594.607 where: short stacking energy: -242.066 Base-Backbone interact. energy: -1.932 local terms energy: -270.843941 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -66.416 flat angles C4'-P-C4' energy: -57.996 flat angles P-C4'-P energy: -43.396 tors. eta vs tors. theta energy: -59.529 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: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -811.295499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.295499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.107043 (E_RNA) where: Base-Base interactions energy: -561.285 where: short stacking energy: -258.882 Base-Backbone interact. energy: -1.672 local terms energy: -249.149179 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -58.610 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -70.846 Dist. restrs. and SS energy: 0.812 (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: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -783.868039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.868039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.550106 (E_RNA) where: Base-Base interactions energy: -538.468 where: short stacking energy: -235.537 Base-Backbone interact. energy: -2.356 local terms energy: -243.726233 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -54.125 flat angles C4'-P-C4' energy: -53.047 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -52.661 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: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -799.082259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.082259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.947779 (E_RNA) where: Base-Base interactions energy: -561.511 where: short stacking energy: -230.164 Base-Backbone interact. energy: -0.201 local terms energy: -238.235602 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -59.866 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: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1140.750972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.750972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.413428 (E_RNA) where: Base-Base interactions energy: -776.350 where: short stacking energy: -335.523 Base-Backbone interact. energy: -1.742 local terms energy: -363.321221 where: bonds (distance) C4'-P energy: -66.433 bonds (distance) P-C4' energy: -64.665 flat angles C4'-P-C4' energy: -74.433 flat angles P-C4'-P energy: -53.904 tors. eta vs tors. theta energy: -103.886 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: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1086.890526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.890526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.689652 (E_RNA) where: Base-Base interactions energy: -759.456 where: short stacking energy: -304.909 Base-Backbone interact. energy: -0.601 local terms energy: -327.632746 where: bonds (distance) C4'-P energy: -60.079 bonds (distance) P-C4' energy: -58.180 flat angles C4'-P-C4' energy: -73.073 flat angles P-C4'-P energy: -43.711 tors. eta vs tors. theta energy: -92.590 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: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1044.375212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.375212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.321922 (E_RNA) where: Base-Base interactions energy: -740.203 where: short stacking energy: -311.565 Base-Backbone interact. energy: -0.825 local terms energy: -304.293841 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -61.052 flat angles C4'-P-C4' energy: -60.314 flat angles P-C4'-P energy: -44.465 tors. eta vs tors. theta energy: -89.037 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: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1036.962755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.962755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.197261 (E_RNA) where: Base-Base interactions energy: -719.149 where: short stacking energy: -284.081 Base-Backbone interact. energy: 1.222 local terms energy: -319.270508 where: bonds (distance) C4'-P energy: -63.620 bonds (distance) P-C4' energy: -55.521 flat angles C4'-P-C4' energy: -61.534 flat angles P-C4'-P energy: -50.515 tors. eta vs tors. theta energy: -88.080 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: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -945.736861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.736861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.605085 (E_RNA) where: Base-Base interactions energy: -623.770 where: short stacking energy: -274.702 Base-Backbone interact. energy: -2.086 local terms energy: -320.749074 where: bonds (distance) C4'-P energy: -65.289 bonds (distance) P-C4' energy: -68.021 flat angles C4'-P-C4' energy: -71.383 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -77.706 Dist. restrs. and SS energy: 0.868 (S_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: 198 Temperature: 1.150000 Total energy: -898.752107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.752107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.582419 (E_RNA) where: Base-Base interactions energy: -608.901 where: short stacking energy: -262.389 Base-Backbone interact. energy: -2.321 local terms energy: -288.360253 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -62.845 flat angles C4'-P-C4' energy: -66.259 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -69.352 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: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -835.744355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.744355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.681530 (E_RNA) where: Base-Base interactions energy: -575.703 where: short stacking energy: -240.955 Base-Backbone interact. energy: 3.002 local terms energy: -263.980597 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -60.659 flat angles C4'-P-C4' energy: -61.755 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -60.739 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: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -808.390146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.390146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.283147 (E_RNA) where: Base-Base interactions energy: -545.297 where: short stacking energy: -226.844 Base-Backbone interact. energy: 3.189 local terms energy: -267.174472 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -58.717 flat angles C4'-P-C4' energy: -64.670 flat angles P-C4'-P energy: -41.175 tors. eta vs tors. theta energy: -49.287 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: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -790.112374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.112374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.974439 (E_RNA) where: Base-Base interactions energy: -528.027 where: short stacking energy: -232.750 Base-Backbone interact. energy: 0.401 local terms energy: -263.348648 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -58.250 flat angles C4'-P-C4' energy: -66.088 flat angles P-C4'-P energy: -43.312 tors. eta vs tors. theta energy: -51.423 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: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -762.878594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.878594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.320384 (E_RNA) where: Base-Base interactions energy: -526.132 where: short stacking energy: -215.354 Base-Backbone interact. energy: -1.236 local terms energy: -236.952284 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: 1.442 (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: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1119.601255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.601255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.064632 (E_RNA) where: Base-Base interactions energy: -786.628 where: short stacking energy: -352.011 Base-Backbone interact. energy: -0.144 local terms energy: -333.291870 where: bonds (distance) C4'-P energy: -64.819 bonds (distance) P-C4' energy: -57.178 flat angles C4'-P-C4' energy: -70.868 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -100.642 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: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1071.887662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.887662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.811313 (E_RNA) where: Base-Base interactions energy: -741.024 where: short stacking energy: -315.026 Base-Backbone interact. energy: -1.256 local terms energy: -330.531045 where: bonds (distance) C4'-P energy: -57.085 bonds (distance) P-C4' energy: -68.249 flat angles C4'-P-C4' energy: -64.397 flat angles P-C4'-P energy: -51.800 tors. eta vs tors. theta energy: -88.999 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: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1051.388567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.388567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.995371 (E_RNA) where: Base-Base interactions energy: -731.668 where: short stacking energy: -305.537 Base-Backbone interact. energy: 1.078 local terms energy: -321.404831 where: bonds (distance) C4'-P energy: -64.145 bonds (distance) P-C4' energy: -61.463 flat angles C4'-P-C4' energy: -64.841 flat angles P-C4'-P energy: -45.954 tors. eta vs tors. theta energy: -85.002 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: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1071.925712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.925712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.020316 (E_RNA) where: Base-Base interactions energy: -728.243 where: short stacking energy: -321.882 Base-Backbone interact. energy: -2.304 local terms energy: -342.472724 where: bonds (distance) C4'-P energy: -57.598 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -71.389 flat angles P-C4'-P energy: -53.544 tors. eta vs tors. theta energy: -102.801 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -969.903317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.903317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.927720 (E_RNA) where: Base-Base interactions energy: -668.849 where: short stacking energy: -294.903 Base-Backbone interact. energy: -1.125 local terms energy: -301.953108 where: bonds (distance) C4'-P energy: -63.630 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -60.809 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -81.877 Dist. restrs. and SS energy: 2.024 (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: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -885.714390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.714390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.464454 (E_RNA) where: Base-Base interactions energy: -588.052 where: short stacking energy: -268.454 Base-Backbone interact. energy: -1.731 local terms energy: -296.681359 where: bonds (distance) C4'-P energy: -60.294 bonds (distance) P-C4' energy: -65.800 flat angles C4'-P-C4' energy: -64.365 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -74.676 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: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -875.023630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.023630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.035045 (E_RNA) where: Base-Base interactions energy: -592.446 where: short stacking energy: -255.871 Base-Backbone interact. energy: -0.940 local terms energy: -285.649179 where: bonds (distance) C4'-P energy: -57.647 bonds (distance) P-C4' energy: -62.775 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -78.703 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -782.874936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.874936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.955994 (E_RNA) where: Base-Base interactions energy: -521.846 where: short stacking energy: -219.771 Base-Backbone interact. energy: -1.163 local terms energy: -260.946947 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -62.250 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -44.514 tors. eta vs tors. theta energy: -60.950 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: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -799.303525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.303525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.137466 (E_RNA) where: Base-Base interactions energy: -545.800 where: short stacking energy: -232.083 Base-Backbone interact. energy: -0.880 local terms energy: -253.457674 where: bonds (distance) C4'-P energy: -55.142 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -59.947 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -65.647 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: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -731.948552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.948552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.878879 (E_RNA) where: Base-Base interactions energy: -505.792 where: short stacking energy: -217.996 Base-Backbone interact. energy: -1.232 local terms energy: -227.854676 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -60.503 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -49.722 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: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1117.225499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.225499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.856266 (E_RNA) where: Base-Base interactions energy: -759.316 where: short stacking energy: -328.006 Base-Backbone interact. energy: -1.523 local terms energy: -357.017115 where: bonds (distance) C4'-P energy: -66.530 bonds (distance) P-C4' energy: -73.069 flat angles C4'-P-C4' energy: -74.161 flat angles P-C4'-P energy: -49.402 tors. eta vs tors. theta energy: -93.855 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: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1068.077950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.077950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.180497 (E_RNA) where: Base-Base interactions energy: -731.777 where: short stacking energy: -321.631 Base-Backbone interact. energy: -0.888 local terms energy: -336.514808 where: bonds (distance) C4'-P energy: -63.390 bonds (distance) P-C4' energy: -57.982 flat angles C4'-P-C4' energy: -75.843 flat angles P-C4'-P energy: -45.333 tors. eta vs tors. theta energy: -93.967 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: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1082.160151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.160151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.467250 (E_RNA) where: Base-Base interactions energy: -746.204 where: short stacking energy: -332.652 Base-Backbone interact. energy: -1.994 local terms energy: -335.269492 where: bonds (distance) C4'-P energy: -70.665 bonds (distance) P-C4' energy: -54.216 flat angles C4'-P-C4' energy: -66.714 flat angles P-C4'-P energy: -47.634 tors. eta vs tors. theta energy: -96.040 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: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1017.377151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.377151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.141075 (E_RNA) where: Base-Base interactions energy: -688.510 where: short stacking energy: -300.770 Base-Backbone interact. energy: 0.949 local terms energy: -330.580689 where: bonds (distance) C4'-P energy: -66.431 bonds (distance) P-C4' energy: -61.977 flat angles C4'-P-C4' energy: -69.418 flat angles P-C4'-P energy: -44.904 tors. eta vs tors. theta energy: -87.851 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: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -947.656829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.656829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.998502 (E_RNA) where: Base-Base interactions energy: -628.243 where: short stacking energy: -287.676 Base-Backbone interact. energy: -0.925 local terms energy: -319.829690 where: bonds (distance) C4'-P energy: -52.204 bonds (distance) P-C4' energy: -61.842 flat angles C4'-P-C4' energy: -66.077 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -89.179 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: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -880.067441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.067441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.040163 (E_RNA) where: Base-Base interactions energy: -599.014 where: short stacking energy: -264.824 Base-Backbone interact. energy: -0.130 local terms energy: -281.896207 where: bonds (distance) C4'-P energy: -58.148 bonds (distance) P-C4' energy: -62.521 flat angles C4'-P-C4' energy: -66.236 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -67.340 Dist. restrs. and SS energy: 0.973 (S_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: 200 Temperature: 1.200000 Total energy: -866.412548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.412548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.726900 (E_RNA) where: Base-Base interactions energy: -592.026 where: short stacking energy: -240.288 Base-Backbone interact. energy: -1.468 local terms energy: -277.233298 where: bonds (distance) C4'-P energy: -53.532 bonds (distance) P-C4' energy: -57.707 flat angles C4'-P-C4' energy: -63.178 flat angles P-C4'-P energy: -47.294 tors. eta vs tors. theta energy: -55.523 Dist. restrs. and SS energy: 4.314 (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: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -785.818989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.818989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.079013 (E_RNA) where: Base-Base interactions energy: -541.015 where: short stacking energy: -224.039 Base-Backbone interact. energy: -0.678 local terms energy: -245.385590 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -53.972 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: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -781.935315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.935315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.345971 (E_RNA) where: Base-Base interactions energy: -537.168 where: short stacking energy: -219.411 Base-Backbone interact. energy: 1.054 local terms energy: -247.232297 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -55.968 flat angles C4'-P-C4' energy: -60.589 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -47.794 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: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -762.479721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.479721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.515952 (E_RNA) where: Base-Base interactions energy: -526.224 where: short stacking energy: -223.949 Base-Backbone interact. energy: -1.557 local terms energy: -235.734722 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -42.144 tors. eta vs tors. theta energy: -61.899 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: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1121.763847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.763847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.116746 (E_RNA) where: Base-Base interactions energy: -767.363 where: short stacking energy: -338.086 Base-Backbone interact. energy: -0.824 local terms energy: -353.929868 where: bonds (distance) C4'-P energy: -68.736 bonds (distance) P-C4' energy: -67.970 flat angles C4'-P-C4' energy: -67.707 flat angles P-C4'-P energy: -52.898 tors. eta vs tors. theta energy: -96.618 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: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1105.661330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.661330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.931657 (E_RNA) where: Base-Base interactions energy: -760.472 where: short stacking energy: -314.283 Base-Backbone interact. energy: -0.866 local terms energy: -344.593894 where: bonds (distance) C4'-P energy: -57.071 bonds (distance) P-C4' energy: -62.265 flat angles C4'-P-C4' energy: -75.935 flat angles P-C4'-P energy: -57.497 tors. eta vs tors. theta energy: -91.826 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: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1050.295855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.295855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.619046 (E_RNA) where: Base-Base interactions energy: -721.545 where: short stacking energy: -316.240 Base-Backbone interact. energy: -2.177 local terms energy: -327.896698 where: bonds (distance) C4'-P energy: -60.101 bonds (distance) P-C4' energy: -63.099 flat angles C4'-P-C4' energy: -71.877 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -92.445 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: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1010.028610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.028610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.786482 (E_RNA) where: Base-Base interactions energy: -693.641 where: short stacking energy: -287.963 Base-Backbone interact. energy: -0.424 local terms energy: -316.721669 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -67.546 flat angles C4'-P-C4' energy: -67.979 flat angles P-C4'-P energy: -44.902 tors. eta vs tors. theta energy: -84.427 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: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -937.913892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.913892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.764542 (E_RNA) where: Base-Base interactions energy: -635.286 where: short stacking energy: -273.820 Base-Backbone interact. energy: -0.222 local terms energy: -304.257094 where: bonds (distance) C4'-P energy: -52.402 bonds (distance) P-C4' energy: -60.472 flat angles C4'-P-C4' energy: -68.086 flat angles P-C4'-P energy: -48.501 tors. eta vs tors. theta energy: -74.796 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: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -926.853753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.853753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.701134 (E_RNA) where: Base-Base interactions energy: -623.257 where: short stacking energy: -272.844 Base-Backbone interact. energy: -1.405 local terms energy: -306.039110 where: bonds (distance) C4'-P energy: -55.058 bonds (distance) P-C4' energy: -62.512 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -44.990 tors. eta vs tors. theta energy: -85.425 Dist. restrs. and SS energy: 3.847 (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: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -859.092535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.092535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.430210 (E_RNA) where: Base-Base interactions energy: -584.285 where: short stacking energy: -257.448 Base-Backbone interact. energy: -1.455 local terms energy: -273.690364 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -67.093 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -72.014 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: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -813.947932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.947932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.906032 (E_RNA) where: Base-Base interactions energy: -557.339 where: short stacking energy: -226.182 Base-Backbone interact. energy: 0.742 local terms energy: -258.309480 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -64.734 flat angles C4'-P-C4' energy: -57.358 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -52.140 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: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -753.772432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.772432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.690111 (E_RNA) where: Base-Base interactions energy: -500.189 where: short stacking energy: -219.151 Base-Backbone interact. energy: -1.765 local terms energy: -253.736271 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -56.596 flat angles C4'-P-C4' energy: -57.168 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -53.277 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: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -753.754741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.754741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.149400 (E_RNA) where: Base-Base interactions energy: -520.510 where: short stacking energy: -223.014 Base-Backbone interact. energy: 1.919 local terms energy: -239.558714 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -39.940 tors. eta vs tors. theta energy: -62.894 Dist. restrs. and SS energy: 4.395 (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: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1126.857355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.857355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.294189 (E_RNA) where: Base-Base interactions energy: -782.520 where: short stacking energy: -344.389 Base-Backbone interact. energy: 0.886 local terms energy: -345.660076 where: bonds (distance) C4'-P energy: -52.222 bonds (distance) P-C4' energy: -61.880 flat angles C4'-P-C4' energy: -76.041 flat angles P-C4'-P energy: -57.542 tors. eta vs tors. theta energy: -97.975 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: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1089.638795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.638795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.123423 (E_RNA) where: Base-Base interactions energy: -760.416 where: short stacking energy: -323.187 Base-Backbone interact. energy: -1.300 local terms energy: -328.407590 where: bonds (distance) C4'-P energy: -60.788 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -72.421 flat angles P-C4'-P energy: -47.833 tors. eta vs tors. theta energy: -92.668 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: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1046.214385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.214385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.733173 (E_RNA) where: Base-Base interactions energy: -747.565 where: short stacking energy: -295.089 Base-Backbone interact. energy: 0.572 local terms energy: -299.739568 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -64.512 flat angles C4'-P-C4' energy: -75.691 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -77.030 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: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1021.541088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.541088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.198874 (E_RNA) where: Base-Base interactions energy: -702.169 where: short stacking energy: -282.378 Base-Backbone interact. energy: -2.648 local terms energy: -318.381764 where: bonds (distance) C4'-P energy: -56.300 bonds (distance) P-C4' energy: -65.673 flat angles C4'-P-C4' energy: -67.871 flat angles P-C4'-P energy: -48.689 tors. eta vs tors. theta energy: -79.848 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: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -984.364353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.364353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.672664 (E_RNA) where: Base-Base interactions energy: -678.301 where: short stacking energy: -305.150 Base-Backbone interact. energy: -1.863 local terms energy: -308.508600 where: bonds (distance) C4'-P energy: -57.756 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -71.752 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -96.809 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: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -891.001287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.001287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.651214 (E_RNA) where: Base-Base interactions energy: -591.092 where: short stacking energy: -271.596 Base-Backbone interact. energy: -0.675 local terms energy: -299.884030 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -59.816 flat angles C4'-P-C4' energy: -64.544 flat angles P-C4'-P energy: -47.942 tors. eta vs tors. theta energy: -76.330 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: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -858.990533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.990533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.509968 (E_RNA) where: Base-Base interactions energy: -578.088 where: short stacking energy: -265.657 Base-Backbone interact. energy: 1.657 local terms energy: -285.079049 where: bonds (distance) C4'-P energy: -52.238 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -76.418 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -69.656 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -821.547208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.547208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.176117 (E_RNA) where: Base-Base interactions energy: -582.130 where: short stacking energy: -252.675 Base-Backbone interact. energy: 0.576 local terms energy: -241.622532 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -51.002 flat angles P-C4'-P energy: -41.029 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -784.852982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.852982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.904466 (E_RNA) where: Base-Base interactions energy: -522.216 where: short stacking energy: -228.986 Base-Backbone interact. energy: -0.819 local terms energy: -262.869612 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -68.163 flat angles C4'-P-C4' energy: -53.292 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -65.642 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: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -775.303356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.303356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.109454 (E_RNA) where: Base-Base interactions energy: -530.445 where: short stacking energy: -225.238 Base-Backbone interact. energy: -1.053 local terms energy: -244.611543 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -64.814 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -58.078 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: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1093.066871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.066871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.870510 (E_RNA) where: Base-Base interactions energy: -747.459 where: short stacking energy: -320.157 Base-Backbone interact. energy: -1.302 local terms energy: -345.109649 where: bonds (distance) C4'-P energy: -65.690 bonds (distance) P-C4' energy: -67.348 flat angles C4'-P-C4' energy: -72.263 flat angles P-C4'-P energy: -46.506 tors. eta vs tors. theta energy: -93.303 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: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1091.021952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.021952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.285463 (E_RNA) where: Base-Base interactions energy: -746.570 where: short stacking energy: -324.932 Base-Backbone interact. energy: -2.910 local terms energy: -341.805689 where: bonds (distance) C4'-P energy: -58.449 bonds (distance) P-C4' energy: -68.642 flat angles C4'-P-C4' energy: -66.590 flat angles P-C4'-P energy: -51.392 tors. eta vs tors. theta energy: -96.732 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1055.792540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.792540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.220961 (E_RNA) where: Base-Base interactions energy: -749.553 where: short stacking energy: -303.363 Base-Backbone interact. energy: 2.978 local terms energy: -309.645729 where: bonds (distance) C4'-P energy: -70.772 bonds (distance) P-C4' energy: -55.647 flat angles C4'-P-C4' energy: -61.946 flat angles P-C4'-P energy: -44.706 tors. eta vs tors. theta energy: -76.573 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: 203 Temperature: 1.050000 Total energy: -1025.240020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.240020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.860394 (E_RNA) where: Base-Base interactions energy: -706.213 where: short stacking energy: -295.568 Base-Backbone interact. energy: -1.522 local terms energy: -318.125217 where: bonds (distance) C4'-P energy: -60.949 bonds (distance) P-C4' energy: -58.387 flat angles C4'-P-C4' energy: -58.787 flat angles P-C4'-P energy: -51.749 tors. eta vs tors. theta energy: -88.254 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: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -971.259364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.259364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.963286 (E_RNA) where: Base-Base interactions energy: -666.441 where: short stacking energy: -297.089 Base-Backbone interact. energy: 0.006 local terms energy: -308.528262 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -56.154 flat angles C4'-P-C4' energy: -72.644 flat angles P-C4'-P energy: -42.419 tors. eta vs tors. theta energy: -87.152 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: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -913.546548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.546548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.328201 (E_RNA) where: Base-Base interactions energy: -613.733 where: short stacking energy: -256.873 Base-Backbone interact. energy: -3.675 local terms energy: -296.919791 where: bonds (distance) C4'-P energy: -58.783 bonds (distance) P-C4' energy: -58.693 flat angles C4'-P-C4' energy: -70.944 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -69.939 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: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -840.578530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.578530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.374624 (E_RNA) where: Base-Base interactions energy: -567.407 where: short stacking energy: -229.588 Base-Backbone interact. energy: -1.205 local terms energy: -272.762615 where: bonds (distance) C4'-P energy: -58.887 bonds (distance) P-C4' energy: -56.747 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -59.280 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: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -826.274604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.274604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.752460 (E_RNA) where: Base-Base interactions energy: -559.127 where: short stacking energy: -243.577 Base-Backbone interact. energy: 0.971 local terms energy: -271.596064 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -61.303 flat angles C4'-P-C4' energy: -60.454 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -65.368 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: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -778.588441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.588441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.447762 (E_RNA) where: Base-Base interactions energy: -535.258 where: short stacking energy: -225.340 Base-Backbone interact. energy: -0.998 local terms energy: -245.191217 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 2.859 (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: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -803.689009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.689009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.895293 (E_RNA) where: Base-Base interactions energy: -543.755 where: short stacking energy: -246.727 Base-Backbone interact. energy: 0.634 local terms energy: -261.774432 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -66.745 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -72.745 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1104.847715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.847715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.746885 (E_RNA) where: Base-Base interactions energy: -751.819 where: short stacking energy: -330.446 Base-Backbone interact. energy: -3.270 local terms energy: -350.658167 where: bonds (distance) C4'-P energy: -61.246 bonds (distance) P-C4' energy: -62.101 flat angles C4'-P-C4' energy: -73.493 flat angles P-C4'-P energy: -55.876 tors. eta vs tors. theta energy: -97.943 Dist. restrs. and SS energy: 0.899 (S_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: 204 Temperature: 0.950000 Total energy: -1065.892567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.892567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.265983 (E_RNA) where: Base-Base interactions energy: -740.563 where: short stacking energy: -313.303 Base-Backbone interact. energy: -0.785 local terms energy: -324.917712 where: bonds (distance) C4'-P energy: -59.156 bonds (distance) P-C4' energy: -71.493 flat angles C4'-P-C4' energy: -65.805 flat angles P-C4'-P energy: -40.183 tors. eta vs tors. theta energy: -88.279 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: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1060.184881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.184881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.326214 (E_RNA) where: Base-Base interactions energy: -737.449 where: short stacking energy: -300.764 Base-Backbone interact. energy: -0.180 local terms energy: -323.697076 where: bonds (distance) C4'-P energy: -61.436 bonds (distance) P-C4' energy: -57.422 flat angles C4'-P-C4' energy: -68.063 flat angles P-C4'-P energy: -44.360 tors. eta vs tors. theta energy: -92.416 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: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1033.831449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.831449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.919604 (E_RNA) where: Base-Base interactions energy: -727.468 where: short stacking energy: -301.424 Base-Backbone interact. energy: 0.167 local terms energy: -307.618611 where: bonds (distance) C4'-P energy: -62.631 bonds (distance) P-C4' energy: -50.924 flat angles C4'-P-C4' energy: -61.990 flat angles P-C4'-P energy: -44.418 tors. eta vs tors. theta energy: -87.654 Dist. restrs. and SS energy: 1.088 (S_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: 204 Temperature: 1.100000 Total energy: -989.734075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.734075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.181036 (E_RNA) where: Base-Base interactions energy: -674.517 where: short stacking energy: -286.169 Base-Backbone interact. energy: -1.273 local terms energy: -317.390831 where: bonds (distance) C4'-P energy: -58.874 bonds (distance) P-C4' energy: -52.230 flat angles C4'-P-C4' energy: -63.792 flat angles P-C4'-P energy: -46.721 tors. eta vs tors. theta energy: -95.774 Dist. restrs. and SS energy: 3.447 (S_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: 204 Temperature: 1.150000 Total energy: -896.639302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.639302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.536248 (E_RNA) where: Base-Base interactions energy: -586.526 where: short stacking energy: -259.843 Base-Backbone interact. energy: -0.631 local terms energy: -310.379803 where: bonds (distance) C4'-P energy: -61.483 bonds (distance) P-C4' energy: -64.143 flat angles C4'-P-C4' energy: -66.875 flat angles P-C4'-P energy: -46.938 tors. eta vs tors. theta energy: -70.942 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: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -873.770430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.770430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.013566 (E_RNA) where: Base-Base interactions energy: -598.128 where: short stacking energy: -264.545 Base-Backbone interact. energy: -2.236 local terms energy: -274.649626 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -58.399 flat angles C4'-P-C4' energy: -66.934 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -70.943 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: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -805.380911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.380911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.143993 (E_RNA) where: Base-Base interactions energy: -540.855 where: short stacking energy: -231.169 Base-Backbone interact. energy: -4.668 local terms energy: -260.620557 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -58.559 flat angles C4'-P-C4' energy: -65.615 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -58.418 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: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -793.044099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.044099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.010689 (E_RNA) where: Base-Base interactions energy: -552.676 where: short stacking energy: -240.296 Base-Backbone interact. energy: -1.584 local terms energy: -239.750766 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -56.785 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -59.277 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: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -784.129470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.129470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.454900 (E_RNA) where: Base-Base interactions energy: -533.852 where: short stacking energy: -222.551 Base-Backbone interact. energy: -1.085 local terms energy: -252.518009 where: bonds (distance) C4'-P energy: -56.065 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -59.729 flat angles P-C4'-P energy: -41.435 tors. eta vs tors. theta energy: -48.140 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: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1136.519420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.519420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.012106 (E_RNA) where: Base-Base interactions energy: -771.475 where: short stacking energy: -337.034 Base-Backbone interact. energy: -3.110 local terms energy: -362.427331 where: bonds (distance) C4'-P energy: -63.906 bonds (distance) P-C4' energy: -68.220 flat angles C4'-P-C4' energy: -76.485 flat angles P-C4'-P energy: -50.015 tors. eta vs tors. theta energy: -103.802 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: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1076.379267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.379267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.191727 (E_RNA) where: Base-Base interactions energy: -729.641 where: short stacking energy: -314.588 Base-Backbone interact. energy: 0.379 local terms energy: -347.929684 where: bonds (distance) C4'-P energy: -63.684 bonds (distance) P-C4' energy: -67.845 flat angles C4'-P-C4' energy: -76.078 flat angles P-C4'-P energy: -45.214 tors. eta vs tors. theta energy: -95.109 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1029.901141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.901141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.957599 (E_RNA) where: Base-Base interactions energy: -710.609 where: short stacking energy: -301.776 Base-Backbone interact. energy: -0.562 local terms energy: -318.787130 where: bonds (distance) C4'-P energy: -59.691 bonds (distance) P-C4' energy: -59.102 flat angles C4'-P-C4' energy: -71.432 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -88.866 Dist. restrs. and SS energy: 0.056 (S_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: 205 Temperature: 1.050000 Total energy: -1020.569001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.569001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.674372 (E_RNA) where: Base-Base interactions energy: -691.509 where: short stacking energy: -301.936 Base-Backbone interact. energy: -0.680 local terms energy: -329.484526 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -62.812 flat angles C4'-P-C4' energy: -65.859 flat angles P-C4'-P energy: -54.352 tors. eta vs tors. theta energy: -95.515 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: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -969.732559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.732559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.852122 (E_RNA) where: Base-Base interactions energy: -678.308 where: short stacking energy: -275.436 Base-Backbone interact. energy: -0.927 local terms energy: -291.617446 where: bonds (distance) C4'-P energy: -59.423 bonds (distance) P-C4' energy: -55.769 flat angles C4'-P-C4' energy: -61.351 flat angles P-C4'-P energy: -44.455 tors. eta vs tors. theta energy: -70.620 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: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -882.155484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.155484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.016686 (E_RNA) where: Base-Base interactions energy: -588.320 where: short stacking energy: -257.324 Base-Backbone interact. energy: 0.405 local terms energy: -295.101044 where: bonds (distance) C4'-P energy: -56.282 bonds (distance) P-C4' energy: -58.255 flat angles C4'-P-C4' energy: -66.506 flat angles P-C4'-P energy: -42.307 tors. eta vs tors. theta energy: -71.752 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: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -862.364076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.364076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.094904 (E_RNA) where: Base-Base interactions energy: -571.994 where: short stacking energy: -238.911 Base-Backbone interact. energy: 1.117 local terms energy: -294.217724 where: bonds (distance) C4'-P energy: -56.126 bonds (distance) P-C4' energy: -54.849 flat angles C4'-P-C4' energy: -68.246 flat angles P-C4'-P energy: -41.330 tors. eta vs tors. theta energy: -73.668 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -822.593786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.593786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.098179 (E_RNA) where: Base-Base interactions energy: -576.616 where: short stacking energy: -244.114 Base-Backbone interact. energy: -0.679 local terms energy: -245.804071 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -39.330 tors. eta vs tors. theta energy: -63.574 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: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -776.575679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.575679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.512273 (E_RNA) where: Base-Base interactions energy: -527.155 where: short stacking energy: -228.750 Base-Backbone interact. energy: 0.000 local terms energy: -250.357883 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -52.973 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -57.744 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: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -737.034835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.034835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.256174 (E_RNA) where: Base-Base interactions energy: -502.391 where: short stacking energy: -207.566 Base-Backbone interact. energy: 3.770 local terms energy: -239.634442 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -60.000 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -52.480 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: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1146.681223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.681223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.966703 (E_RNA) where: Base-Base interactions energy: -769.853 where: short stacking energy: -334.558 Base-Backbone interact. energy: -3.088 local terms energy: -374.026028 where: bonds (distance) C4'-P energy: -64.093 bonds (distance) P-C4' energy: -71.433 flat angles C4'-P-C4' energy: -76.854 flat angles P-C4'-P energy: -52.389 tors. eta vs tors. theta energy: -109.257 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: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1085.913773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.913773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.216652 (E_RNA) where: Base-Base interactions energy: -734.854 where: short stacking energy: -314.794 Base-Backbone interact. energy: -1.178 local terms energy: -351.185184 where: bonds (distance) C4'-P energy: -69.001 bonds (distance) P-C4' energy: -66.083 flat angles C4'-P-C4' energy: -72.209 flat angles P-C4'-P energy: -43.577 tors. eta vs tors. theta energy: -100.315 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: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1046.435824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.435824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.485800 (E_RNA) where: Base-Base interactions energy: -714.065 where: short stacking energy: -316.180 Base-Backbone interact. energy: -0.428 local terms energy: -334.992850 where: bonds (distance) C4'-P energy: -63.222 bonds (distance) P-C4' energy: -60.168 flat angles C4'-P-C4' energy: -72.360 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -98.041 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1006.285106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.285106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.205839 (E_RNA) where: Base-Base interactions energy: -681.933 where: short stacking energy: -300.593 Base-Backbone interact. energy: 0.290 local terms energy: -325.562717 where: bonds (distance) C4'-P energy: -58.876 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -67.846 flat angles P-C4'-P energy: -53.941 tors. eta vs tors. theta energy: -91.745 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: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -957.840964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.840964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.685530 (E_RNA) where: Base-Base interactions energy: -678.886 where: short stacking energy: -277.855 Base-Backbone interact. energy: 1.018 local terms energy: -280.817588 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -59.548 flat angles C4'-P-C4' energy: -68.046 flat angles P-C4'-P energy: -41.841 tors. eta vs tors. theta energy: -66.410 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: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -904.073714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.073714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.660960 (E_RNA) where: Base-Base interactions energy: -617.628 where: short stacking energy: -274.011 Base-Backbone interact. energy: 0.803 local terms energy: -287.836128 where: bonds (distance) C4'-P energy: -58.300 bonds (distance) P-C4' energy: -56.015 flat angles C4'-P-C4' energy: -62.272 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -81.518 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: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -858.015337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.015337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.035938 (E_RNA) where: Base-Base interactions energy: -576.390 where: short stacking energy: -259.175 Base-Backbone interact. energy: -0.883 local terms energy: -285.762939 where: bonds (distance) C4'-P energy: -55.715 bonds (distance) P-C4' energy: -59.633 flat angles C4'-P-C4' energy: -60.377 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -67.962 Dist. restrs. and SS energy: 5.021 (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: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -796.676973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.676973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.371309 (E_RNA) where: Base-Base interactions energy: -536.629 where: short stacking energy: -229.913 Base-Backbone interact. energy: -0.353 local terms energy: -262.389953 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -63.484 flat angles P-C4'-P energy: -47.723 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 2.694 (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: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -762.451813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.451813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.436610 (E_RNA) where: Base-Base interactions energy: -521.346 where: short stacking energy: -222.634 Base-Backbone interact. energy: -0.379 local terms energy: -241.711567 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -57.312 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -54.008 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -749.529618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.529618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.431190 (E_RNA) where: Base-Base interactions energy: -505.687 where: short stacking energy: -210.652 Base-Backbone interact. energy: 0.895 local terms energy: -245.638368 where: bonds (distance) C4'-P energy: -52.561 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -51.875 flat angles P-C4'-P energy: -39.453 tors. eta vs tors. theta energy: -48.972 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: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1123.967071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.967071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.414393 (E_RNA) where: Base-Base interactions energy: -774.281 where: short stacking energy: -334.412 Base-Backbone interact. energy: -3.146 local terms energy: -346.987778 where: bonds (distance) C4'-P energy: -66.825 bonds (distance) P-C4' energy: -58.220 flat angles C4'-P-C4' energy: -71.727 flat angles P-C4'-P energy: -51.668 tors. eta vs tors. theta energy: -98.548 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: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1086.874807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.874807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.605244 (E_RNA) where: Base-Base interactions energy: -737.471 where: short stacking energy: -318.573 Base-Backbone interact. energy: -0.587 local terms energy: -349.547092 where: bonds (distance) C4'-P energy: -55.087 bonds (distance) P-C4' energy: -63.921 flat angles C4'-P-C4' energy: -75.949 flat angles P-C4'-P energy: -55.555 tors. eta vs tors. theta energy: -99.035 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: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1055.285312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.285312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.627329 (E_RNA) where: Base-Base interactions energy: -741.449 where: short stacking energy: -334.792 Base-Backbone interact. energy: 2.772 local terms energy: -319.949963 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -56.685 flat angles C4'-P-C4' energy: -66.092 flat angles P-C4'-P energy: -46.986 tors. eta vs tors. theta energy: -101.079 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -989.404488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.404488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.879537 (E_RNA) where: Base-Base interactions energy: -671.979 where: short stacking energy: -279.533 Base-Backbone interact. energy: -0.081 local terms energy: -318.819379 where: bonds (distance) C4'-P energy: -59.723 bonds (distance) P-C4' energy: -63.519 flat angles C4'-P-C4' energy: -68.808 flat angles P-C4'-P energy: -42.550 tors. eta vs tors. theta energy: -84.219 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: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -956.255494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.255494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.644799 (E_RNA) where: Base-Base interactions energy: -673.028 where: short stacking energy: -277.238 Base-Backbone interact. energy: -2.130 local terms energy: -281.486656 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -62.226 flat angles P-C4'-P energy: -47.689 tors. eta vs tors. theta energy: -73.913 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: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -919.664581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.664581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.964546 (E_RNA) where: Base-Base interactions energy: -632.533 where: short stacking energy: -272.812 Base-Backbone interact. energy: -0.837 local terms energy: -287.594154 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -61.213 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -48.133 tors. eta vs tors. theta energy: -77.630 Dist. restrs. and SS energy: 1.300 (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: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -868.441393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.441393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.065072 (E_RNA) where: Base-Base interactions energy: -583.624 where: short stacking energy: -241.528 Base-Backbone interact. energy: -1.136 local terms energy: -285.305668 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -64.112 flat angles C4'-P-C4' energy: -62.345 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -67.660 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -799.858522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.858522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.523653 (E_RNA) where: Base-Base interactions energy: -545.774 where: short stacking energy: -238.792 Base-Backbone interact. energy: -0.948 local terms energy: -256.802275 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -56.036 flat angles C4'-P-C4' energy: -67.229 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -59.644 Dist. restrs. and SS energy: 3.665 (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: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -751.212747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.212747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.494262 (E_RNA) where: Base-Base interactions energy: -503.600 where: short stacking energy: -202.756 Base-Backbone interact. energy: -1.209 local terms energy: -247.685841 where: bonds (distance) C4'-P energy: -58.937 bonds (distance) P-C4' energy: -61.204 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -787.506671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.506671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.538804 (E_RNA) where: Base-Base interactions energy: -526.558 where: short stacking energy: -222.852 Base-Backbone interact. energy: -0.015 local terms energy: -262.966486 where: bonds (distance) C4'-P energy: -60.872 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -66.508 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1132.756482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.756482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.123865 (E_RNA) where: Base-Base interactions energy: -773.209 where: short stacking energy: -346.739 Base-Backbone interact. energy: -2.713 local terms energy: -357.202443 where: bonds (distance) C4'-P energy: -64.133 bonds (distance) P-C4' energy: -58.385 flat angles C4'-P-C4' energy: -80.896 flat angles P-C4'-P energy: -49.611 tors. eta vs tors. theta energy: -104.177 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: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1073.411429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.411429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.926147 (E_RNA) where: Base-Base interactions energy: -745.024 where: short stacking energy: -322.105 Base-Backbone interact. energy: -1.169 local terms energy: -328.732757 where: bonds (distance) C4'-P energy: -61.177 bonds (distance) P-C4' energy: -63.414 flat angles C4'-P-C4' energy: -58.196 flat angles P-C4'-P energy: -46.850 tors. eta vs tors. theta energy: -99.096 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: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1057.571022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.571022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.344473 (E_RNA) where: Base-Base interactions energy: -740.801 where: short stacking energy: -314.804 Base-Backbone interact. energy: 0.926 local terms energy: -319.470197 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -63.053 flat angles C4'-P-C4' energy: -64.545 flat angles P-C4'-P energy: -45.077 tors. eta vs tors. theta energy: -94.974 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: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1025.594732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.594732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.602332 (E_RNA) where: Base-Base interactions energy: -710.440 where: short stacking energy: -290.864 Base-Backbone interact. energy: 2.545 local terms energy: -319.707190 where: bonds (distance) C4'-P energy: -61.669 bonds (distance) P-C4' energy: -61.028 flat angles C4'-P-C4' energy: -60.265 flat angles P-C4'-P energy: -46.996 tors. eta vs tors. theta energy: -89.749 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: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -970.010713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.010713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.632033 (E_RNA) where: Base-Base interactions energy: -665.035 where: short stacking energy: -287.084 Base-Backbone interact. energy: 0.334 local terms energy: -305.931408 where: bonds (distance) C4'-P energy: -57.559 bonds (distance) P-C4' energy: -56.230 flat angles C4'-P-C4' energy: -70.735 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -84.805 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: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -877.545310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.545310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.273329 (E_RNA) where: Base-Base interactions energy: -591.284 where: short stacking energy: -249.615 Base-Backbone interact. energy: -1.192 local terms energy: -285.797698 where: bonds (distance) C4'-P energy: -53.837 bonds (distance) P-C4' energy: -56.516 flat angles C4'-P-C4' energy: -67.258 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -66.616 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: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -860.554735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.554735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.050399 (E_RNA) where: Base-Base interactions energy: -592.116 where: short stacking energy: -248.428 Base-Backbone interact. energy: -1.276 local terms energy: -273.658889 where: bonds (distance) C4'-P energy: -56.180 bonds (distance) P-C4' energy: -66.584 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -50.902 tors. eta vs tors. theta energy: -57.241 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -834.135925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.135925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.407162 (E_RNA) where: Base-Base interactions energy: -572.099 where: short stacking energy: -250.670 Base-Backbone interact. energy: -0.464 local terms energy: -267.843554 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -68.108 flat angles P-C4'-P energy: -39.908 tors. eta vs tors. theta energy: -62.822 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -786.708727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.708727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.923468 (E_RNA) where: Base-Base interactions energy: -525.686 where: short stacking energy: -218.099 Base-Backbone interact. energy: -0.576 local terms energy: -261.660830 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -54.560 flat angles C4'-P-C4' energy: -63.389 flat angles P-C4'-P energy: -45.161 tors. eta vs tors. theta energy: -50.905 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: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -747.955679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.955679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.021977 (E_RNA) where: Base-Base interactions energy: -508.525 where: short stacking energy: -205.588 Base-Backbone interact. energy: 2.178 local terms energy: -242.674762 where: bonds (distance) C4'-P energy: -65.758 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -43.062 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: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1144.494924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.494924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.691909 (E_RNA) where: Base-Base interactions energy: -790.368 where: short stacking energy: -348.979 Base-Backbone interact. energy: -3.343 local terms energy: -350.981104 where: bonds (distance) C4'-P energy: -65.021 bonds (distance) P-C4' energy: -58.941 flat angles C4'-P-C4' energy: -73.530 flat angles P-C4'-P energy: -53.401 tors. eta vs tors. theta energy: -100.088 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: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1087.143530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.143530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.558999 (E_RNA) where: Base-Base interactions energy: -741.733 where: short stacking energy: -333.380 Base-Backbone interact. energy: 2.804 local terms energy: -349.630241 where: bonds (distance) C4'-P energy: -69.024 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -72.018 flat angles P-C4'-P energy: -56.018 tors. eta vs tors. theta energy: -96.826 Dist. restrs. and SS energy: 1.415 (S_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: 209 Temperature: 1.000000 Total energy: -1038.106669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.106669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.797412 (E_RNA) where: Base-Base interactions energy: -707.619 where: short stacking energy: -301.707 Base-Backbone interact. energy: -2.839 local terms energy: -331.338969 where: bonds (distance) C4'-P energy: -60.482 bonds (distance) P-C4' energy: -61.582 flat angles C4'-P-C4' energy: -76.129 flat angles P-C4'-P energy: -41.568 tors. eta vs tors. theta energy: -91.578 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -993.156831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.156831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.387892 (E_RNA) where: Base-Base interactions energy: -678.913 where: short stacking energy: -306.020 Base-Backbone interact. energy: -0.317 local terms energy: -315.157821 where: bonds (distance) C4'-P energy: -52.270 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -68.324 flat angles P-C4'-P energy: -47.908 tors. eta vs tors. theta energy: -91.196 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: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -977.955517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.955517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.280034 (E_RNA) where: Base-Base interactions energy: -659.563 where: short stacking energy: -282.843 Base-Backbone interact. energy: 2.722 local terms energy: -322.438467 where: bonds (distance) C4'-P energy: -67.046 bonds (distance) P-C4' energy: -62.253 flat angles C4'-P-C4' energy: -63.881 flat angles P-C4'-P energy: -51.465 tors. eta vs tors. theta energy: -77.794 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -871.844819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.844819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.645850 (E_RNA) where: Base-Base interactions energy: -590.098 where: short stacking energy: -260.135 Base-Backbone interact. energy: 0.804 local terms energy: -284.351935 where: bonds (distance) C4'-P energy: -59.375 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -51.135 tors. eta vs tors. theta energy: -68.284 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -847.539469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.539469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.048145 (E_RNA) where: Base-Base interactions energy: -578.270 where: short stacking energy: -240.827 Base-Backbone interact. energy: 1.349 local terms energy: -274.127349 where: bonds (distance) C4'-P energy: -59.031 bonds (distance) P-C4' energy: -59.455 flat angles C4'-P-C4' energy: -54.197 flat angles P-C4'-P energy: -41.264 tors. eta vs tors. theta energy: -60.180 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -831.361606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.361606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.835797 (E_RNA) where: Base-Base interactions energy: -573.067 where: short stacking energy: -240.143 Base-Backbone interact. energy: -2.889 local terms energy: -256.879668 where: bonds (distance) C4'-P energy: -63.562 bonds (distance) P-C4' energy: -57.092 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -54.734 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: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -802.277203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.277203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.678195 (E_RNA) where: Base-Base interactions energy: -546.127 where: short stacking energy: -240.226 Base-Backbone interact. energy: -1.996 local terms energy: -256.555190 where: bonds (distance) C4'-P energy: -54.966 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -56.358 flat angles P-C4'-P energy: -44.154 tors. eta vs tors. theta energy: -55.762 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -795.534398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.534398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.015201 (E_RNA) where: Base-Base interactions energy: -524.879 where: short stacking energy: -205.312 Base-Backbone interact. energy: 2.940 local terms energy: -275.075908 where: bonds (distance) C4'-P energy: -56.686 bonds (distance) P-C4' energy: -61.998 flat angles C4'-P-C4' energy: -61.109 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -55.192 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: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1133.928155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.928155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.849697 (E_RNA) where: Base-Base interactions energy: -789.669 where: short stacking energy: -337.725 Base-Backbone interact. energy: -1.986 local terms energy: -343.195269 where: bonds (distance) C4'-P energy: -62.565 bonds (distance) P-C4' energy: -57.531 flat angles C4'-P-C4' energy: -71.561 flat angles P-C4'-P energy: -48.177 tors. eta vs tors. theta energy: -103.361 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: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1107.040898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.040898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.897222 (E_RNA) where: Base-Base interactions energy: -747.052 where: short stacking energy: -320.281 Base-Backbone interact. energy: -2.235 local terms energy: -358.609924 where: bonds (distance) C4'-P energy: -70.356 bonds (distance) P-C4' energy: -63.156 flat angles C4'-P-C4' energy: -78.421 flat angles P-C4'-P energy: -49.347 tors. eta vs tors. theta energy: -97.330 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: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1031.180879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.180879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.517853 (E_RNA) where: Base-Base interactions energy: -718.967 where: short stacking energy: -297.144 Base-Backbone interact. energy: -3.197 local terms energy: -313.354185 where: bonds (distance) C4'-P energy: -54.224 bonds (distance) P-C4' energy: -56.102 flat angles C4'-P-C4' energy: -70.975 flat angles P-C4'-P energy: -42.725 tors. eta vs tors. theta energy: -89.328 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1002.464394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.464394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.955798 (E_RNA) where: Base-Base interactions energy: -681.988 where: short stacking energy: -305.486 Base-Backbone interact. energy: -0.262 local terms energy: -320.705335 where: bonds (distance) C4'-P energy: -54.213 bonds (distance) P-C4' energy: -65.594 flat angles C4'-P-C4' energy: -63.211 flat angles P-C4'-P energy: -50.538 tors. eta vs tors. theta energy: -87.149 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: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -939.195184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.195184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.177715 (E_RNA) where: Base-Base interactions energy: -635.180 where: short stacking energy: -273.929 Base-Backbone interact. energy: -0.549 local terms energy: -304.448345 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -67.939 flat angles P-C4'-P energy: -52.725 tors. eta vs tors. theta energy: -76.514 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: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -903.328142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.328142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.566319 (E_RNA) where: Base-Base interactions energy: -597.625 where: short stacking energy: -262.833 Base-Backbone interact. energy: -0.162 local terms energy: -306.778790 where: bonds (distance) C4'-P energy: -57.151 bonds (distance) P-C4' energy: -59.299 flat angles C4'-P-C4' energy: -62.202 flat angles P-C4'-P energy: -49.902 tors. eta vs tors. theta energy: -78.225 Dist. restrs. and SS energy: 1.238 (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: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -848.085861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.085861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.588933 (E_RNA) where: Base-Base interactions energy: -560.228 where: short stacking energy: -242.509 Base-Backbone interact. energy: -1.823 local terms energy: -287.537880 where: bonds (distance) C4'-P energy: -65.372 bonds (distance) P-C4' energy: -61.951 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -42.798 tors. eta vs tors. theta energy: -63.373 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: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -821.209262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.209262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.396543 (E_RNA) where: Base-Base interactions energy: -555.421 where: short stacking energy: -224.635 Base-Backbone interact. energy: -3.123 local terms energy: -266.852296 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -63.135 flat angles C4'-P-C4' energy: -58.145 flat angles P-C4'-P energy: -45.720 tors. eta vs tors. theta energy: -52.680 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: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -774.761597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.761597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.049522 (E_RNA) where: Base-Base interactions energy: -536.798 where: short stacking energy: -221.147 Base-Backbone interact. energy: -0.245 local terms energy: -239.006845 where: bonds (distance) C4'-P energy: -58.757 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -52.988 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: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -779.497903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.497903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.579327 (E_RNA) where: Base-Base interactions energy: -527.452 where: short stacking energy: -218.905 Base-Backbone interact. energy: 0.407 local terms energy: -253.534861 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -54.766 flat angles C4'-P-C4' energy: -57.573 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -61.689 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: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1138.533673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.533673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.395211 (E_RNA) where: Base-Base interactions energy: -774.756 where: short stacking energy: -334.592 Base-Backbone interact. energy: -3.149 local terms energy: -361.490852 where: bonds (distance) C4'-P energy: -63.449 bonds (distance) P-C4' energy: -63.805 flat angles C4'-P-C4' energy: -74.462 flat angles P-C4'-P energy: -55.759 tors. eta vs tors. theta energy: -104.015 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: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1093.690504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.690504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.134690 (E_RNA) where: Base-Base interactions energy: -744.603 where: short stacking energy: -333.765 Base-Backbone interact. energy: -2.146 local terms energy: -347.385928 where: bonds (distance) C4'-P energy: -64.456 bonds (distance) P-C4' energy: -62.296 flat angles C4'-P-C4' energy: -69.729 flat angles P-C4'-P energy: -53.641 tors. eta vs tors. theta energy: -97.264 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: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1050.269334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.269334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.346394 (E_RNA) where: Base-Base interactions energy: -722.422 where: short stacking energy: -297.495 Base-Backbone interact. energy: -1.085 local terms energy: -331.838779 where: bonds (distance) C4'-P energy: -63.999 bonds (distance) P-C4' energy: -55.260 flat angles C4'-P-C4' energy: -66.592 flat angles P-C4'-P energy: -47.279 tors. eta vs tors. theta energy: -98.709 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. 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: -1005.370269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.370269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.005279 (E_RNA) where: Base-Base interactions energy: -673.308 where: short stacking energy: -295.659 Base-Backbone interact. energy: -0.942 local terms energy: -331.754728 where: bonds (distance) C4'-P energy: -66.519 bonds (distance) P-C4' energy: -65.215 flat angles C4'-P-C4' energy: -66.410 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -90.522 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: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -948.805071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.805071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.497631 (E_RNA) where: Base-Base interactions energy: -633.204 where: short stacking energy: -287.171 Base-Backbone interact. energy: -2.907 local terms energy: -313.387125 where: bonds (distance) C4'-P energy: -58.732 bonds (distance) P-C4' energy: -66.358 flat angles C4'-P-C4' energy: -66.885 flat angles P-C4'-P energy: -48.754 tors. eta vs tors. theta energy: -72.657 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: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -884.583954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.583954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.170877 (E_RNA) where: Base-Base interactions energy: -611.771 where: short stacking energy: -277.325 Base-Backbone interact. energy: -0.053 local terms energy: -274.346915 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -61.089 flat angles C4'-P-C4' energy: -56.657 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -73.406 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: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -867.864767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.864767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.228772 (E_RNA) where: Base-Base interactions energy: -590.137 where: short stacking energy: -259.272 Base-Backbone interact. energy: -0.281 local terms energy: -281.811202 where: bonds (distance) C4'-P energy: -57.791 bonds (distance) P-C4' energy: -57.391 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -79.127 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: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -808.044077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.044077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.256641 (E_RNA) where: Base-Base interactions energy: -544.362 where: short stacking energy: -236.421 Base-Backbone interact. energy: -0.390 local terms energy: -263.504066 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -64.534 flat angles P-C4'-P energy: -41.034 tors. eta vs tors. theta energy: -62.161 Dist. restrs. and SS energy: 0.213 (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: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -805.046864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.046864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.610374 (E_RNA) where: Base-Base interactions energy: -542.993 where: short stacking energy: -244.493 Base-Backbone interact. energy: -0.077 local terms energy: -264.539725 where: bonds (distance) C4'-P energy: -55.090 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -57.846 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -69.229 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: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -783.004420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.004420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.407374 (E_RNA) where: Base-Base interactions energy: -511.793 where: short stacking energy: -218.406 Base-Backbone interact. energy: -1.074 local terms energy: -271.540151 where: bonds (distance) C4'-P energy: -53.085 bonds (distance) P-C4' energy: -60.536 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -63.436 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: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1106.523355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.523355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.044396 (E_RNA) where: Base-Base interactions energy: -746.495 where: short stacking energy: -332.554 Base-Backbone interact. energy: -1.087 local terms energy: -359.461753 where: bonds (distance) C4'-P energy: -71.680 bonds (distance) P-C4' energy: -66.586 flat angles C4'-P-C4' energy: -77.602 flat angles P-C4'-P energy: -48.944 tors. eta vs tors. theta energy: -94.649 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: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1121.074361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.074361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.048644 (E_RNA) where: Base-Base interactions energy: -761.104 where: short stacking energy: -322.818 Base-Backbone interact. energy: -1.639 local terms energy: -359.305303 where: bonds (distance) C4'-P energy: -64.711 bonds (distance) P-C4' energy: -63.363 flat angles C4'-P-C4' energy: -75.620 flat angles P-C4'-P energy: -49.079 tors. eta vs tors. theta energy: -106.532 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: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1049.103288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.103288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.175208 (E_RNA) where: Base-Base interactions energy: -732.416 where: short stacking energy: -308.643 Base-Backbone interact. energy: 1.917 local terms energy: -322.676714 where: bonds (distance) C4'-P energy: -63.623 bonds (distance) P-C4' energy: -58.482 flat angles C4'-P-C4' energy: -66.630 flat angles P-C4'-P energy: -45.891 tors. eta vs tors. theta energy: -88.050 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -991.391975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.391975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.773827 (E_RNA) where: Base-Base interactions energy: -674.860 where: short stacking energy: -285.198 Base-Backbone interact. energy: -0.540 local terms energy: -316.373527 where: bonds (distance) C4'-P energy: -55.197 bonds (distance) P-C4' energy: -66.526 flat angles C4'-P-C4' energy: -64.642 flat angles P-C4'-P energy: -47.589 tors. eta vs tors. theta energy: -82.419 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: 212 Temperature: 1.100000 Total energy: -989.195680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.195680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.655366 (E_RNA) where: Base-Base interactions energy: -669.187 where: short stacking energy: -303.023 Base-Backbone interact. energy: -0.978 local terms energy: -319.489967 where: bonds (distance) C4'-P energy: -63.633 bonds (distance) P-C4' energy: -59.415 flat angles C4'-P-C4' energy: -66.714 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -87.816 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: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -874.213274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.213274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.892695 (E_RNA) where: Base-Base interactions energy: -598.618 where: short stacking energy: -249.979 Base-Backbone interact. energy: -1.010 local terms energy: -275.264520 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -57.964 flat angles C4'-P-C4' energy: -66.060 flat angles P-C4'-P energy: -44.966 tors. eta vs tors. theta energy: -68.206 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: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -875.304916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.304916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.204940 (E_RNA) where: Base-Base interactions energy: -589.350 where: short stacking energy: -258.306 Base-Backbone interact. energy: -0.529 local terms energy: -286.325858 where: bonds (distance) C4'-P energy: -58.306 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -62.242 flat angles P-C4'-P energy: -41.190 tors. eta vs tors. theta energy: -68.450 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: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -884.168619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.168619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.544992 (E_RNA) where: Base-Base interactions energy: -597.581 where: short stacking energy: -269.832 Base-Backbone interact. energy: -1.762 local terms energy: -286.202778 where: bonds (distance) C4'-P energy: -53.700 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -69.352 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -70.047 Dist. restrs. and SS energy: 1.376 (S_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: 212 Temperature: 1.300000 Total energy: -810.615151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.615151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.245129 (E_RNA) where: Base-Base interactions energy: -552.268 where: short stacking energy: -221.830 Base-Backbone interact. energy: 1.531 local terms energy: -262.508278 where: bonds (distance) C4'-P energy: -69.526 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -61.073 Dist. restrs. and SS energy: 2.630 (S_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: 212 Temperature: 1.350000 Total energy: -746.554623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.554623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.672116 (E_RNA) where: Base-Base interactions energy: -513.741 where: short stacking energy: -235.472 Base-Backbone interact. energy: -1.483 local terms energy: -232.448359 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -57.676 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -61.743 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1112.094649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.094649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.628162 (E_RNA) where: Base-Base interactions energy: -766.899 where: short stacking energy: -318.455 Base-Backbone interact. energy: -2.600 local terms energy: -343.128560 where: bonds (distance) C4'-P energy: -55.613 bonds (distance) P-C4' energy: -68.379 flat angles C4'-P-C4' energy: -73.424 flat angles P-C4'-P energy: -44.989 tors. eta vs tors. theta energy: -100.723 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: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1083.002507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.002507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.726698 (E_RNA) where: Base-Base interactions energy: -742.069 where: short stacking energy: -323.165 Base-Backbone interact. energy: -2.914 local terms energy: -338.743290 where: bonds (distance) C4'-P energy: -64.168 bonds (distance) P-C4' energy: -59.073 flat angles C4'-P-C4' energy: -64.214 flat angles P-C4'-P energy: -60.687 tors. eta vs tors. theta energy: -90.602 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: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1050.668363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.668363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.627347 (E_RNA) where: Base-Base interactions energy: -710.267 where: short stacking energy: -324.016 Base-Backbone interact. energy: -1.215 local terms energy: -343.145618 where: bonds (distance) C4'-P energy: -56.511 bonds (distance) P-C4' energy: -57.367 flat angles C4'-P-C4' energy: -73.215 flat angles P-C4'-P energy: -53.743 tors. eta vs tors. theta energy: -102.310 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: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -997.264682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.264682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.005961 (E_RNA) where: Base-Base interactions energy: -684.934 where: short stacking energy: -299.886 Base-Backbone interact. energy: 1.960 local terms energy: -315.032053 where: bonds (distance) C4'-P energy: -59.523 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -63.098 flat angles P-C4'-P energy: -58.539 tors. eta vs tors. theta energy: -83.770 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: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -943.605865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.605865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.405720 (E_RNA) where: Base-Base interactions energy: -644.303 where: short stacking energy: -268.233 Base-Backbone interact. energy: -1.056 local terms energy: -299.046701 where: bonds (distance) C4'-P energy: -58.352 bonds (distance) P-C4' energy: -60.043 flat angles C4'-P-C4' energy: -62.935 flat angles P-C4'-P energy: -44.262 tors. eta vs tors. theta energy: -73.453 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -880.393643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.393643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.110818 (E_RNA) where: Base-Base interactions energy: -606.172 where: short stacking energy: -255.336 Base-Backbone interact. energy: 0.222 local terms energy: -275.160980 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -71.617 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: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -817.668955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.668955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.887641 (E_RNA) where: Base-Base interactions energy: -559.383 where: short stacking energy: -253.774 Base-Backbone interact. energy: 0.008 local terms energy: -258.512915 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -62.114 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -62.841 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: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -813.024471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.024471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.608178 (E_RNA) where: Base-Base interactions energy: -553.668 where: short stacking energy: -234.378 Base-Backbone interact. energy: -1.212 local terms energy: -258.727950 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -62.459 flat angles P-C4'-P energy: -41.554 tors. eta vs tors. theta energy: -67.200 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: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -809.905518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.905518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.856896 (E_RNA) where: Base-Base interactions energy: -560.640 where: short stacking energy: -248.639 Base-Backbone interact. energy: 0.859 local terms energy: -251.075931 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -59.066 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -70.615 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: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -753.496676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.496676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.024285 (E_RNA) where: Base-Base interactions energy: -503.341 where: short stacking energy: -209.282 Base-Backbone interact. energy: -2.591 local terms energy: -248.092396 where: bonds (distance) C4'-P energy: -59.840 bonds (distance) P-C4' energy: -57.932 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -49.126 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: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1106.067079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.067079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.401213 (E_RNA) where: Base-Base interactions energy: -767.888 where: short stacking energy: -334.653 Base-Backbone interact. energy: -3.349 local terms energy: -335.164250 where: bonds (distance) C4'-P energy: -57.689 bonds (distance) P-C4' energy: -56.486 flat angles C4'-P-C4' energy: -70.859 flat angles P-C4'-P energy: -53.834 tors. eta vs tors. theta energy: -96.297 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: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1093.531421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.531421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.172071 (E_RNA) where: Base-Base interactions energy: -737.454 where: short stacking energy: -324.685 Base-Backbone interact. energy: -0.301 local terms energy: -356.417560 where: bonds (distance) C4'-P energy: -70.743 bonds (distance) P-C4' energy: -65.213 flat angles C4'-P-C4' energy: -73.285 flat angles P-C4'-P energy: -51.751 tors. eta vs tors. theta energy: -95.426 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: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1047.293391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.293391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.868026 (E_RNA) where: Base-Base interactions energy: -701.722 where: short stacking energy: -322.654 Base-Backbone interact. energy: -0.730 local terms energy: -348.415800 where: bonds (distance) C4'-P energy: -55.490 bonds (distance) P-C4' energy: -68.298 flat angles C4'-P-C4' energy: -78.132 flat angles P-C4'-P energy: -47.183 tors. eta vs tors. theta energy: -99.314 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1024.976484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.976484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.895292 (E_RNA) where: Base-Base interactions energy: -708.971 where: short stacking energy: -304.422 Base-Backbone interact. energy: -0.421 local terms energy: -316.504120 where: bonds (distance) C4'-P energy: -56.605 bonds (distance) P-C4' energy: -54.274 flat angles C4'-P-C4' energy: -70.127 flat angles P-C4'-P energy: -51.275 tors. eta vs tors. theta energy: -84.223 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: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -898.147723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.147723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.894633 (E_RNA) where: Base-Base interactions energy: -607.860 where: short stacking energy: -249.267 Base-Backbone interact. energy: -0.650 local terms energy: -290.384851 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -58.513 flat angles C4'-P-C4' energy: -66.540 flat angles P-C4'-P energy: -43.990 tors. eta vs tors. theta energy: -69.188 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: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -925.851655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.851655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.688969 (E_RNA) where: Base-Base interactions energy: -619.886 where: short stacking energy: -258.987 Base-Backbone interact. energy: -0.558 local terms energy: -306.245241 where: bonds (distance) C4'-P energy: -60.538 bonds (distance) P-C4' energy: -66.213 flat angles C4'-P-C4' energy: -62.204 flat angles P-C4'-P energy: -48.963 tors. eta vs tors. theta energy: -68.327 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: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -841.702677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.702677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.246175 (E_RNA) where: Base-Base interactions energy: -573.081 where: short stacking energy: -229.833 Base-Backbone interact. energy: -0.802 local terms energy: -269.362942 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -58.170 flat angles C4'-P-C4' energy: -68.993 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -58.583 Dist. restrs. and SS energy: 1.543 (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: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -789.723294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.723294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.224574 (E_RNA) where: Base-Base interactions energy: -521.256 where: short stacking energy: -229.129 Base-Backbone interact. energy: -2.784 local terms energy: -268.185095 where: bonds (distance) C4'-P energy: -51.508 bonds (distance) P-C4' energy: -53.329 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -51.397 tors. eta vs tors. theta energy: -56.221 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: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -768.983597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.983597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.708273 (E_RNA) where: Base-Base interactions energy: -522.092 where: short stacking energy: -224.812 Base-Backbone interact. energy: -1.345 local terms energy: -248.270604 where: bonds (distance) C4'-P energy: -61.008 bonds (distance) P-C4' energy: -55.647 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -47.937 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: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -753.363739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.363739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.763071 (E_RNA) where: Base-Base interactions energy: -512.023 where: short stacking energy: -210.127 Base-Backbone interact. energy: 0.724 local terms energy: -242.464903 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -56.677 flat angles C4'-P-C4' energy: -63.964 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -43.098 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: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1103.102386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.102386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.757327 (E_RNA) where: Base-Base interactions energy: -757.596 where: short stacking energy: -315.841 Base-Backbone interact. energy: -0.861 local terms energy: -345.299481 where: bonds (distance) C4'-P energy: -63.368 bonds (distance) P-C4' energy: -63.980 flat angles C4'-P-C4' energy: -69.916 flat angles P-C4'-P energy: -50.625 tors. eta vs tors. theta energy: -97.411 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: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1066.235258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.235258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.868603 (E_RNA) where: Base-Base interactions energy: -731.241 where: short stacking energy: -322.747 Base-Backbone interact. energy: -0.730 local terms energy: -334.898337 where: bonds (distance) C4'-P energy: -61.039 bonds (distance) P-C4' energy: -60.198 flat angles C4'-P-C4' energy: -73.190 flat angles P-C4'-P energy: -44.358 tors. eta vs tors. theta energy: -96.113 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: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1018.463100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.463100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.848570 (E_RNA) where: Base-Base interactions energy: -696.810 where: short stacking energy: -290.666 Base-Backbone interact. energy: -1.779 local terms energy: -323.259890 where: bonds (distance) C4'-P energy: -63.341 bonds (distance) P-C4' energy: -57.314 flat angles C4'-P-C4' energy: -61.046 flat angles P-C4'-P energy: -49.184 tors. eta vs tors. theta energy: -92.374 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1057.039405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.039405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.845701 (E_RNA) where: Base-Base interactions energy: -729.113 where: short stacking energy: -316.509 Base-Backbone interact. energy: -1.456 local terms energy: -327.275965 where: bonds (distance) C4'-P energy: -61.861 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -75.262 flat angles P-C4'-P energy: -44.004 tors. eta vs tors. theta energy: -93.685 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: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -967.854176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.854176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.838950 (E_RNA) where: Base-Base interactions energy: -666.038 where: short stacking energy: -276.775 Base-Backbone interact. energy: -0.393 local terms energy: -302.407984 where: bonds (distance) C4'-P energy: -49.987 bonds (distance) P-C4' energy: -58.534 flat angles C4'-P-C4' energy: -66.800 flat angles P-C4'-P energy: -49.632 tors. eta vs tors. theta energy: -77.455 Dist. restrs. and SS energy: 0.985 (S_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: 215 Temperature: 1.150000 Total energy: -946.685694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.685694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.858193 (E_RNA) where: Base-Base interactions energy: -654.018 where: short stacking energy: -291.021 Base-Backbone interact. energy: -0.642 local terms energy: -293.198441 where: bonds (distance) C4'-P energy: -56.375 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -43.565 tors. eta vs tors. theta energy: -84.081 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: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -880.256246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.256246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.211345 (E_RNA) where: Base-Base interactions energy: -602.904 where: short stacking energy: -261.891 Base-Backbone interact. energy: 0.274 local terms energy: -278.581140 where: bonds (distance) C4'-P energy: -52.809 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -61.809 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -74.817 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: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -818.070032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.070032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.529593 (E_RNA) where: Base-Base interactions energy: -558.114 where: short stacking energy: -245.519 Base-Backbone interact. energy: 4.260 local terms energy: -266.674667 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -58.318 flat angles P-C4'-P energy: -43.823 tors. eta vs tors. theta energy: -69.026 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: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -783.548855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.548855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.321247 (E_RNA) where: Base-Base interactions energy: -521.853 where: short stacking energy: -223.557 Base-Backbone interact. energy: 1.843 local terms energy: -265.311695 where: bonds (distance) C4'-P energy: -52.822 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -60.290 flat angles P-C4'-P energy: -40.885 tors. eta vs tors. theta energy: -68.604 Dist. restrs. and SS energy: 1.772 (S_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: 215 Temperature: 1.350000 Total energy: -772.504694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.504694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.781334 (E_RNA) where: Base-Base interactions energy: -518.944 where: short stacking energy: -227.516 Base-Backbone interact. energy: -0.352 local terms energy: -254.485508 where: bonds (distance) C4'-P energy: -53.381 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -64.210 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -57.244 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1117.295213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.295213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.699272 (E_RNA) where: Base-Base interactions energy: -761.595 where: short stacking energy: -327.528 Base-Backbone interact. energy: -0.134 local terms energy: -355.970633 where: bonds (distance) C4'-P energy: -63.085 bonds (distance) P-C4' energy: -65.453 flat angles C4'-P-C4' energy: -75.279 flat angles P-C4'-P energy: -52.144 tors. eta vs tors. theta energy: -100.010 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: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1069.531137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.531137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.625510 (E_RNA) where: Base-Base interactions energy: -733.317 where: short stacking energy: -320.358 Base-Backbone interact. energy: -1.540 local terms energy: -335.768801 where: bonds (distance) C4'-P energy: -58.074 bonds (distance) P-C4' energy: -67.569 flat angles C4'-P-C4' energy: -65.158 flat angles P-C4'-P energy: -51.654 tors. eta vs tors. theta energy: -93.314 Dist. restrs. and SS energy: 1.094 (S_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: 216 Temperature: 1.000000 Total energy: -1017.248961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.248961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.136757 (E_RNA) where: Base-Base interactions energy: -697.676 where: short stacking energy: -309.900 Base-Backbone interact. energy: -1.884 local terms energy: -318.576496 where: bonds (distance) C4'-P energy: -62.129 bonds (distance) P-C4' energy: -70.164 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -43.458 tors. eta vs tors. theta energy: -87.206 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: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1039.517652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.517652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.645737 (E_RNA) where: Base-Base interactions energy: -709.059 where: short stacking energy: -313.329 Base-Backbone interact. energy: -1.172 local terms energy: -330.414100 where: bonds (distance) C4'-P energy: -57.394 bonds (distance) P-C4' energy: -73.530 flat angles C4'-P-C4' energy: -67.457 flat angles P-C4'-P energy: -46.573 tors. eta vs tors. theta energy: -85.461 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: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -931.812327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.812327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.797166 (E_RNA) where: Base-Base interactions energy: -604.360 where: short stacking energy: -258.468 Base-Backbone interact. energy: -2.177 local terms energy: -326.259700 where: bonds (distance) C4'-P energy: -57.281 bonds (distance) P-C4' energy: -63.964 flat angles C4'-P-C4' energy: -80.245 flat angles P-C4'-P energy: -44.003 tors. eta vs tors. theta energy: -80.766 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -928.243392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.243392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.507701 (E_RNA) where: Base-Base interactions energy: -623.774 where: short stacking energy: -285.003 Base-Backbone interact. energy: 1.750 local terms energy: -307.483422 where: bonds (distance) C4'-P energy: -68.009 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -63.576 flat angles P-C4'-P energy: -42.401 tors. eta vs tors. theta energy: -83.715 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: 216 Temperature: 1.200000 Total energy: -844.175470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.175470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.501991 (E_RNA) where: Base-Base interactions energy: -565.583 where: short stacking energy: -251.385 Base-Backbone interact. energy: 0.692 local terms energy: -280.610765 where: bonds (distance) C4'-P energy: -58.249 bonds (distance) P-C4' energy: -56.689 flat angles C4'-P-C4' energy: -62.845 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -63.024 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: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -833.810188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.810188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.030863 (E_RNA) where: Base-Base interactions energy: -553.358 where: short stacking energy: -254.766 Base-Backbone interact. energy: -0.981 local terms energy: -280.692658 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -57.911 flat angles C4'-P-C4' energy: -57.666 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -80.605 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: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -798.339712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.339712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.257095 (E_RNA) where: Base-Base interactions energy: -540.111 where: short stacking energy: -222.676 Base-Backbone interact. energy: 3.700 local terms energy: -264.846183 where: bonds (distance) C4'-P energy: -54.858 bonds (distance) P-C4' energy: -57.776 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -58.228 Dist. restrs. and SS energy: 2.917 (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: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -750.034054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.034054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.091023 (E_RNA) where: Base-Base interactions energy: -497.301 where: short stacking energy: -227.050 Base-Backbone interact. energy: 6.926 local terms energy: -260.716621 where: bonds (distance) C4'-P energy: -54.377 bonds (distance) P-C4' energy: -55.881 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -59.754 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: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1103.146511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.146511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.800398 (E_RNA) where: Base-Base interactions energy: -756.214 where: short stacking energy: -324.600 Base-Backbone interact. energy: -2.116 local terms energy: -345.470623 where: bonds (distance) C4'-P energy: -62.516 bonds (distance) P-C4' energy: -67.738 flat angles C4'-P-C4' energy: -68.463 flat angles P-C4'-P energy: -50.469 tors. eta vs tors. theta energy: -96.285 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: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1074.833146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.833146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.736435 (E_RNA) where: Base-Base interactions energy: -751.558 where: short stacking energy: -307.691 Base-Backbone interact. energy: -1.527 local terms energy: -322.651022 where: bonds (distance) C4'-P energy: -58.290 bonds (distance) P-C4' energy: -64.399 flat angles C4'-P-C4' energy: -67.887 flat angles P-C4'-P energy: -42.877 tors. eta vs tors. theta energy: -89.198 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: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1020.973658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.973658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.474935 (E_RNA) where: Base-Base interactions energy: -711.832 where: short stacking energy: -319.556 Base-Backbone interact. energy: 1.118 local terms energy: -311.761717 where: bonds (distance) C4'-P energy: -57.831 bonds (distance) P-C4' energy: -59.789 flat angles C4'-P-C4' energy: -61.888 flat angles P-C4'-P energy: -43.977 tors. eta vs tors. theta energy: -88.276 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: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -996.435704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.435704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.846689 (E_RNA) where: Base-Base interactions energy: -696.363 where: short stacking energy: -291.030 Base-Backbone interact. energy: -0.519 local terms energy: -300.964498 where: bonds (distance) C4'-P energy: -58.039 bonds (distance) P-C4' energy: -63.642 flat angles C4'-P-C4' energy: -66.719 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -82.340 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: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -895.972128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.972128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.549364 (E_RNA) where: Base-Base interactions energy: -624.975 where: short stacking energy: -262.298 Base-Backbone interact. energy: -0.262 local terms energy: -271.312268 where: bonds (distance) C4'-P energy: -57.155 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -70.743 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -60.585 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: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -967.223242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.223242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.357797 (E_RNA) where: Base-Base interactions energy: -643.393 where: short stacking energy: -285.885 Base-Backbone interact. energy: -0.262 local terms energy: -325.703584 where: bonds (distance) C4'-P energy: -63.525 bonds (distance) P-C4' energy: -64.659 flat angles C4'-P-C4' energy: -71.709 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -84.701 Dist. restrs. and SS energy: 2.135 (S_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: 217 Temperature: 1.200000 Total energy: -906.844466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.844466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.542108 (E_RNA) where: Base-Base interactions energy: -623.135 where: short stacking energy: -268.362 Base-Backbone interact. energy: 0.303 local terms energy: -284.709626 where: bonds (distance) C4'-P energy: -53.592 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -61.029 flat angles P-C4'-P energy: -42.333 tors. eta vs tors. theta energy: -73.924 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: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -820.919155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.919155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.165842 (E_RNA) where: Base-Base interactions energy: -544.276 where: short stacking energy: -241.901 Base-Backbone interact. energy: -0.510 local terms energy: -277.379456 where: bonds (distance) C4'-P energy: -61.829 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -63.860 flat angles P-C4'-P energy: -43.056 tors. eta vs tors. theta energy: -58.441 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: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -776.894933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.894933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.551810 (E_RNA) where: Base-Base interactions energy: -519.476 where: short stacking energy: -206.520 Base-Backbone interact. energy: 2.519 local terms energy: -261.595222 where: bonds (distance) C4'-P energy: -54.054 bonds (distance) P-C4' energy: -58.727 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -60.267 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: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -786.493205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.493205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.901036 (E_RNA) where: Base-Base interactions energy: -552.155 where: short stacking energy: -240.751 Base-Backbone interact. energy: 0.704 local terms energy: -236.450639 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 1.408 (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: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1097.443778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.443778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.874967 (E_RNA) where: Base-Base interactions energy: -745.155 where: short stacking energy: -305.395 Base-Backbone interact. energy: -0.851 local terms energy: -352.869250 where: bonds (distance) C4'-P energy: -67.842 bonds (distance) P-C4' energy: -70.261 flat angles C4'-P-C4' energy: -69.419 flat angles P-C4'-P energy: -45.621 tors. eta vs tors. theta energy: -99.726 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: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1097.429964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.429964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.200981 (E_RNA) where: Base-Base interactions energy: -750.130 where: short stacking energy: -320.372 Base-Backbone interact. energy: -2.076 local terms energy: -345.995045 where: bonds (distance) C4'-P energy: -62.311 bonds (distance) P-C4' energy: -64.096 flat angles C4'-P-C4' energy: -69.984 flat angles P-C4'-P energy: -56.958 tors. eta vs tors. theta energy: -92.646 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: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1040.362760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.362760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.103466 (E_RNA) where: Base-Base interactions energy: -714.840 where: short stacking energy: -310.319 Base-Backbone interact. energy: 1.195 local terms energy: -327.458492 where: bonds (distance) C4'-P energy: -55.030 bonds (distance) P-C4' energy: -60.812 flat angles C4'-P-C4' energy: -77.653 flat angles P-C4'-P energy: -42.829 tors. eta vs tors. theta energy: -91.135 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: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1002.555780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.555780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.759590 (E_RNA) where: Base-Base interactions energy: -682.335 where: short stacking energy: -313.907 Base-Backbone interact. energy: -0.341 local terms energy: -320.083873 where: bonds (distance) C4'-P energy: -57.098 bonds (distance) P-C4' energy: -60.286 flat angles C4'-P-C4' energy: -66.648 flat angles P-C4'-P energy: -43.139 tors. eta vs tors. theta energy: -92.912 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: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -923.055880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.055880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.265035 (E_RNA) where: Base-Base interactions energy: -616.503 where: short stacking energy: -277.499 Base-Backbone interact. energy: -2.057 local terms energy: -305.705170 where: bonds (distance) C4'-P energy: -57.375 bonds (distance) P-C4' energy: -54.930 flat angles C4'-P-C4' energy: -68.297 flat angles P-C4'-P energy: -45.635 tors. eta vs tors. theta energy: -79.467 Dist. restrs. and SS energy: 1.209 (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: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -860.504750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.504750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.100998 (E_RNA) where: Base-Base interactions energy: -583.076 where: short stacking energy: -244.777 Base-Backbone interact. energy: -1.655 local terms energy: -276.370030 where: bonds (distance) C4'-P energy: -54.379 bonds (distance) P-C4' energy: -62.694 flat angles C4'-P-C4' energy: -66.023 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -59.600 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: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -874.973349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.973349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.691038 (E_RNA) where: Base-Base interactions energy: -594.546 where: short stacking energy: -265.091 Base-Backbone interact. energy: -1.015 local terms energy: -280.129477 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -58.475 flat angles P-C4'-P energy: -43.173 tors. eta vs tors. theta energy: -77.404 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: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -792.229565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.229565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.570589 (E_RNA) where: Base-Base interactions energy: -531.341 where: short stacking energy: -233.985 Base-Backbone interact. energy: -0.457 local terms energy: -262.772811 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -57.802 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -50.166 tors. eta vs tors. theta energy: -61.006 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: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -800.849474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.849474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.329716 (E_RNA) where: Base-Base interactions energy: -538.301 where: short stacking energy: -223.344 Base-Backbone interact. energy: -0.912 local terms energy: -269.116207 where: bonds (distance) C4'-P energy: -61.527 bonds (distance) P-C4' energy: -55.770 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -59.406 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -760.705739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.705739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.221523 (E_RNA) where: Base-Base interactions energy: -501.431 where: short stacking energy: -226.038 Base-Backbone interact. energy: 0.753 local terms energy: -261.543201 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -68.150 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -60.776 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1101.936282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.936282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.369449 (E_RNA) where: Base-Base interactions energy: -744.985 where: short stacking energy: -305.407 Base-Backbone interact. energy: -0.986 local terms energy: -356.397941 where: bonds (distance) C4'-P energy: -65.561 bonds (distance) P-C4' energy: -67.730 flat angles C4'-P-C4' energy: -78.786 flat angles P-C4'-P energy: -48.601 tors. eta vs tors. theta energy: -95.720 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: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1088.908693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.908693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.604516 (E_RNA) where: Base-Base interactions energy: -754.222 where: short stacking energy: -313.267 Base-Backbone interact. energy: 0.197 local terms energy: -336.578852 where: bonds (distance) C4'-P energy: -61.940 bonds (distance) P-C4' energy: -69.714 flat angles C4'-P-C4' energy: -63.416 flat angles P-C4'-P energy: -47.549 tors. eta vs tors. theta energy: -93.960 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: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1063.016758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.016758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.598787 (E_RNA) where: Base-Base interactions energy: -735.493 where: short stacking energy: -332.672 Base-Backbone interact. energy: 2.445 local terms energy: -331.551318 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -64.464 flat angles C4'-P-C4' energy: -71.628 flat angles P-C4'-P energy: -47.129 tors. eta vs tors. theta energy: -98.624 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: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -972.250259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.250259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.530234 (E_RNA) where: Base-Base interactions energy: -647.163 where: short stacking energy: -298.398 Base-Backbone interact. energy: -2.063 local terms energy: -324.303775 where: bonds (distance) C4'-P energy: -61.485 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -71.028 flat angles P-C4'-P energy: -48.829 tors. eta vs tors. theta energy: -91.024 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: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -956.910495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.910495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.786017 (E_RNA) where: Base-Base interactions energy: -659.982 where: short stacking energy: -292.067 Base-Backbone interact. energy: -0.443 local terms energy: -297.361001 where: bonds (distance) C4'-P energy: -54.860 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -69.129 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -85.155 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: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -875.115120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.115120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.890751 (E_RNA) where: Base-Base interactions energy: -577.510 where: short stacking energy: -258.581 Base-Backbone interact. energy: -1.075 local terms energy: -298.305445 where: bonds (distance) C4'-P energy: -62.382 bonds (distance) P-C4' energy: -57.388 flat angles C4'-P-C4' energy: -67.753 flat angles P-C4'-P energy: -42.634 tors. eta vs tors. theta energy: -68.148 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: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -836.626449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.626449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.065260 (E_RNA) where: Base-Base interactions energy: -562.522 where: short stacking energy: -232.222 Base-Backbone interact. energy: -0.475 local terms energy: -275.068540 where: bonds (distance) C4'-P energy: -66.026 bonds (distance) P-C4' energy: -51.967 flat angles C4'-P-C4' energy: -57.213 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -64.678 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. 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: -832.882614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.882614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.562023 (E_RNA) where: Base-Base interactions energy: -561.458 where: short stacking energy: -248.029 Base-Backbone interact. energy: -0.452 local terms energy: -273.652470 where: bonds (distance) C4'-P energy: -55.912 bonds (distance) P-C4' energy: -65.744 flat angles C4'-P-C4' energy: -58.406 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -57.588 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -772.582702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.582702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.620396 (E_RNA) where: Base-Base interactions energy: -523.520 where: short stacking energy: -237.754 Base-Backbone interact. energy: -0.952 local terms energy: -250.147626 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -58.091 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -753.340501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.340501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.896765 (E_RNA) where: Base-Base interactions energy: -519.980 where: short stacking energy: -218.468 Base-Backbone interact. energy: -1.125 local terms energy: -233.791882 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -53.902 Dist. restrs. and SS energy: 1.556 (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: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1110.573051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.573051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.944405 (E_RNA) where: Base-Base interactions energy: -755.068 where: short stacking energy: -330.341 Base-Backbone interact. energy: -2.980 local terms energy: -352.895703 where: bonds (distance) C4'-P energy: -64.854 bonds (distance) P-C4' energy: -75.085 flat angles C4'-P-C4' energy: -66.035 flat angles P-C4'-P energy: -50.804 tors. eta vs tors. theta energy: -96.117 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: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1087.903434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.903434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.349156 (E_RNA) where: Base-Base interactions energy: -754.466 where: short stacking energy: -318.744 Base-Backbone interact. energy: -3.033 local terms energy: -330.850099 where: bonds (distance) C4'-P energy: -63.568 bonds (distance) P-C4' energy: -56.039 flat angles C4'-P-C4' energy: -71.122 flat angles P-C4'-P energy: -45.408 tors. eta vs tors. theta energy: -94.713 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: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1044.130532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.130532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.690823 (E_RNA) where: Base-Base interactions energy: -723.116 where: short stacking energy: -306.738 Base-Backbone interact. energy: -2.074 local terms energy: -320.500304 where: bonds (distance) C4'-P energy: -60.548 bonds (distance) P-C4' energy: -66.125 flat angles C4'-P-C4' energy: -65.766 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -85.867 Dist. restrs. and SS energy: 1.560 (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: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -985.403761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.403761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.778109 (E_RNA) where: Base-Base interactions energy: -678.992 where: short stacking energy: -304.707 Base-Backbone interact. energy: 0.688 local terms energy: -307.474445 where: bonds (distance) C4'-P energy: -51.719 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -66.488 flat angles P-C4'-P energy: -46.449 tors. eta vs tors. theta energy: -93.273 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: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -969.646248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.646248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.027523 (E_RNA) where: Base-Base interactions energy: -663.604 where: short stacking energy: -285.429 Base-Backbone interact. energy: -1.293 local terms energy: -307.130446 where: bonds (distance) C4'-P energy: -64.539 bonds (distance) P-C4' energy: -66.537 flat angles C4'-P-C4' energy: -64.014 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -81.166 Dist. restrs. and SS energy: 2.381 (S_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: 220 Temperature: 1.150000 Total energy: -881.922902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.922902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.475834 (E_RNA) where: Base-Base interactions energy: -609.148 where: short stacking energy: -275.816 Base-Backbone interact. energy: -1.110 local terms energy: -272.217689 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -54.704 flat angles C4'-P-C4' energy: -64.261 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -66.960 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: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -822.854499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.854499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.588350 (E_RNA) where: Base-Base interactions energy: -549.901 where: short stacking energy: -239.077 Base-Backbone interact. energy: 1.401 local terms energy: -276.088670 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -62.068 flat angles C4'-P-C4' energy: -58.772 flat angles P-C4'-P energy: -50.464 tors. eta vs tors. theta energy: -61.340 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. 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: -814.678031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.678031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.569222 (E_RNA) where: Base-Base interactions energy: -551.028 where: short stacking energy: -248.445 Base-Backbone interact. energy: -1.353 local terms energy: -263.188267 where: bonds (distance) C4'-P energy: -49.896 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -39.649 tors. eta vs tors. theta energy: -69.206 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: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -769.039891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.039891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.169196 (E_RNA) where: Base-Base interactions energy: -521.117 where: short stacking energy: -223.597 Base-Backbone interact. energy: -1.762 local terms energy: -247.291005 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -53.805 flat angles C4'-P-C4' energy: -63.404 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -48.185 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: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -760.959124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.959124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.699474 (E_RNA) where: Base-Base interactions energy: -506.355 where: short stacking energy: -215.527 Base-Backbone interact. energy: -1.126 local terms energy: -254.217527 where: bonds (distance) C4'-P energy: -53.493 bonds (distance) P-C4' energy: -50.751 flat angles C4'-P-C4' energy: -58.785 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -52.182 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: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1117.571470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.571470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.264112 (E_RNA) where: Base-Base interactions energy: -782.570 where: short stacking energy: -347.918 Base-Backbone interact. energy: -3.617 local terms energy: -332.076469 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -59.454 flat angles C4'-P-C4' energy: -73.057 flat angles P-C4'-P energy: -53.574 tors. eta vs tors. theta energy: -100.655 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: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1081.780392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.780392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.699794 (E_RNA) where: Base-Base interactions energy: -741.000 where: short stacking energy: -330.436 Base-Backbone interact. energy: -2.175 local terms energy: -339.524695 where: bonds (distance) C4'-P energy: -58.761 bonds (distance) P-C4' energy: -55.903 flat angles C4'-P-C4' energy: -75.485 flat angles P-C4'-P energy: -49.677 tors. eta vs tors. theta energy: -99.699 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: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1027.011407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.011407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.111444 (E_RNA) where: Base-Base interactions energy: -707.811 where: short stacking energy: -310.289 Base-Backbone interact. energy: -0.657 local terms energy: -320.643814 where: bonds (distance) C4'-P energy: -59.957 bonds (distance) P-C4' energy: -71.224 flat angles C4'-P-C4' energy: -64.481 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -88.064 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: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -978.212401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.212401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.549309 (E_RNA) where: Base-Base interactions energy: -675.120 where: short stacking energy: -286.220 Base-Backbone interact. energy: -0.316 local terms energy: -305.112778 where: bonds (distance) C4'-P energy: -61.040 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -44.922 tors. eta vs tors. theta energy: -87.861 Dist. restrs. and SS energy: 2.337 (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: 221 Temperature: 1.100000 Total energy: -964.444941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.444941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.864748 (E_RNA) where: Base-Base interactions energy: -648.373 where: short stacking energy: -270.931 Base-Backbone interact. energy: -1.663 local terms energy: -314.828416 where: bonds (distance) C4'-P energy: -60.408 bonds (distance) P-C4' energy: -63.684 flat angles C4'-P-C4' energy: -64.951 flat angles P-C4'-P energy: -44.704 tors. eta vs tors. theta energy: -81.082 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: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -879.109811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.109811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.765692 (E_RNA) where: Base-Base interactions energy: -584.671 where: short stacking energy: -268.246 Base-Backbone interact. energy: -1.838 local terms energy: -293.256040 where: bonds (distance) C4'-P energy: -51.929 bonds (distance) P-C4' energy: -55.344 flat angles C4'-P-C4' energy: -68.393 flat angles P-C4'-P energy: -48.130 tors. eta vs tors. theta energy: -69.461 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: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -831.959427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.959427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.845854 (E_RNA) where: Base-Base interactions energy: -562.907 where: short stacking energy: -245.564 Base-Backbone interact. energy: 0.082 local terms energy: -270.020407 where: bonds (distance) C4'-P energy: -61.020 bonds (distance) P-C4' energy: -59.309 flat angles C4'-P-C4' energy: -56.008 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -53.453 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: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -817.722134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.722134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.102771 (E_RNA) where: Base-Base interactions energy: -576.906 where: short stacking energy: -247.655 Base-Backbone interact. energy: -3.476 local terms energy: -237.720438 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -65.409 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -48.504 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: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -793.939016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.939016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.471204 (E_RNA) where: Base-Base interactions energy: -540.811 where: short stacking energy: -230.780 Base-Backbone interact. energy: 2.687 local terms energy: -257.347059 where: bonds (distance) C4'-P energy: -54.327 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -42.312 tors. eta vs tors. theta energy: -60.292 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -748.327311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.327311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.375457 (E_RNA) where: Base-Base interactions energy: -511.657 where: short stacking energy: -198.909 Base-Backbone interact. energy: -3.182 local terms energy: -235.536288 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 2.048 (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: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1129.038461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.038461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.531559 (E_RNA) where: Base-Base interactions energy: -788.760 where: short stacking energy: -336.674 Base-Backbone interact. energy: -2.935 local terms energy: -337.836443 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -62.069 flat angles C4'-P-C4' energy: -73.976 flat angles P-C4'-P energy: -44.513 tors. eta vs tors. theta energy: -99.515 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: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1104.308914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.308914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.775203 (E_RNA) where: Base-Base interactions energy: -776.232 where: short stacking energy: -335.188 Base-Backbone interact. energy: -1.012 local terms energy: -327.530924 where: bonds (distance) C4'-P energy: -61.104 bonds (distance) P-C4' energy: -60.177 flat angles C4'-P-C4' energy: -64.477 flat angles P-C4'-P energy: -48.482 tors. eta vs tors. theta energy: -93.291 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: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -997.091629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.091629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.273299 (E_RNA) where: Base-Base interactions energy: -664.048 where: short stacking energy: -306.954 Base-Backbone interact. energy: 1.231 local terms energy: -335.456375 where: bonds (distance) C4'-P energy: -56.989 bonds (distance) P-C4' energy: -64.510 flat angles C4'-P-C4' energy: -73.314 flat angles P-C4'-P energy: -54.064 tors. eta vs tors. theta energy: -86.579 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -994.169078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.169078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.805067 (E_RNA) where: Base-Base interactions energy: -675.540 where: short stacking energy: -313.630 Base-Backbone interact. energy: -0.289 local terms energy: -318.975928 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -60.543 flat angles C4'-P-C4' energy: -66.105 flat angles P-C4'-P energy: -51.820 tors. eta vs tors. theta energy: -93.524 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: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -922.589954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.589954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.576360 (E_RNA) where: Base-Base interactions energy: -631.421 where: short stacking energy: -274.023 Base-Backbone interact. energy: -1.451 local terms energy: -290.704676 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -62.805 flat angles C4'-P-C4' energy: -65.674 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -70.693 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: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -974.448691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.448691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.713810 (E_RNA) where: Base-Base interactions energy: -648.068 where: short stacking energy: -273.133 Base-Backbone interact. energy: -2.306 local terms energy: -324.339829 where: bonds (distance) C4'-P energy: -61.391 bonds (distance) P-C4' energy: -59.001 flat angles C4'-P-C4' energy: -70.492 flat angles P-C4'-P energy: -50.617 tors. eta vs tors. theta energy: -82.839 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: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -836.727316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.727316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.341514 (E_RNA) where: Base-Base interactions energy: -570.768 where: short stacking energy: -229.295 Base-Backbone interact. energy: 0.297 local terms energy: -266.870811 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -56.384 flat angles C4'-P-C4' energy: -61.514 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -63.741 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: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -836.326334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.326334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.737995 (E_RNA) where: Base-Base interactions energy: -559.783 where: short stacking energy: -254.712 Base-Backbone interact. energy: -0.870 local terms energy: -276.085288 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -61.114 flat angles C4'-P-C4' energy: -59.810 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -68.418 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: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -782.954237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.954237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.835124 (E_RNA) where: Base-Base interactions energy: -542.359 where: short stacking energy: -219.687 Base-Backbone interact. energy: 0.766 local terms energy: -242.242154 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -48.807 tors. eta vs tors. theta energy: -57.863 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: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -753.157303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.157303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.397241 (E_RNA) where: Base-Base interactions energy: -510.367 where: short stacking energy: -220.267 Base-Backbone interact. energy: 1.130 local terms energy: -247.160202 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -58.390 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -53.086 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: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1125.467372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.467372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.121411 (E_RNA) where: Base-Base interactions energy: -778.334 where: short stacking energy: -346.809 Base-Backbone interact. energy: -2.005 local terms energy: -345.781958 where: bonds (distance) C4'-P energy: -62.636 bonds (distance) P-C4' energy: -64.285 flat angles C4'-P-C4' energy: -71.239 flat angles P-C4'-P energy: -51.402 tors. eta vs tors. theta energy: -96.221 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: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1104.952510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.952510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.896180 (E_RNA) where: Base-Base interactions energy: -774.139 where: short stacking energy: -327.525 Base-Backbone interact. energy: -2.980 local terms energy: -328.777274 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -58.216 flat angles C4'-P-C4' energy: -71.922 flat angles P-C4'-P energy: -46.762 tors. eta vs tors. theta energy: -100.373 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: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1012.201837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.201837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.257767 (E_RNA) where: Base-Base interactions energy: -698.573 where: short stacking energy: -291.833 Base-Backbone interact. energy: -1.211 local terms energy: -313.473170 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -60.313 flat angles C4'-P-C4' energy: -68.469 flat angles P-C4'-P energy: -43.341 tors. eta vs tors. theta energy: -85.454 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: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -998.169414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.169414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.621235 (E_RNA) where: Base-Base interactions energy: -681.176 where: short stacking energy: -299.139 Base-Backbone interact. energy: -2.740 local terms energy: -318.704799 where: bonds (distance) C4'-P energy: -65.544 bonds (distance) P-C4' energy: -60.930 flat angles C4'-P-C4' energy: -66.542 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -87.235 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: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -930.666604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.666604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.825827 (E_RNA) where: Base-Base interactions energy: -641.038 where: short stacking energy: -262.608 Base-Backbone interact. energy: -0.960 local terms energy: -289.828646 where: bonds (distance) C4'-P energy: -51.708 bonds (distance) P-C4' energy: -62.526 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -48.658 tors. eta vs tors. theta energy: -75.555 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: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -901.045349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.045349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.842082 (E_RNA) where: Base-Base interactions energy: -601.310 where: short stacking energy: -265.308 Base-Backbone interact. energy: -0.475 local terms energy: -300.057695 where: bonds (distance) C4'-P energy: -61.347 bonds (distance) P-C4' energy: -61.163 flat angles C4'-P-C4' energy: -63.668 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -78.817 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: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -862.148903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.148903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.924896 (E_RNA) where: Base-Base interactions energy: -579.048 where: short stacking energy: -265.389 Base-Backbone interact. energy: 2.015 local terms energy: -286.891713 where: bonds (distance) C4'-P energy: -56.251 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -64.953 flat angles P-C4'-P energy: -46.983 tors. eta vs tors. theta energy: -65.548 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: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -805.055798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.055798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.878991 (E_RNA) where: Base-Base interactions energy: -548.191 where: short stacking energy: -234.558 Base-Backbone interact. energy: 0.323 local terms energy: -258.011121 where: bonds (distance) C4'-P energy: -56.220 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -55.170 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -56.169 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -792.141504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.141504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.636954 (E_RNA) where: Base-Base interactions energy: -528.191 where: short stacking energy: -219.151 Base-Backbone interact. energy: -1.295 local terms energy: -263.151589 where: bonds (distance) C4'-P energy: -60.073 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -59.488 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -59.548 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: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -767.668891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.668891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.415733 (E_RNA) where: Base-Base interactions energy: -511.632 where: short stacking energy: -212.350 Base-Backbone interact. energy: 0.216 local terms energy: -256.999429 where: bonds (distance) C4'-P energy: -54.681 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -60.050 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -52.419 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: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1128.661366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.661366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.449695 (E_RNA) where: Base-Base interactions energy: -779.085 where: short stacking energy: -345.859 Base-Backbone interact. energy: -2.606 local terms energy: -347.758706 where: bonds (distance) C4'-P energy: -56.808 bonds (distance) P-C4' energy: -67.271 flat angles C4'-P-C4' energy: -69.312 flat angles P-C4'-P energy: -54.016 tors. eta vs tors. theta energy: -100.353 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: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1075.041775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.041775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.464317 (E_RNA) where: Base-Base interactions energy: -736.720 where: short stacking energy: -311.681 Base-Backbone interact. energy: -3.994 local terms energy: -334.750073 where: bonds (distance) C4'-P energy: -62.652 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -66.905 flat angles P-C4'-P energy: -55.641 tors. eta vs tors. theta energy: -92.792 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: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -995.752173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.752173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.511007 (E_RNA) where: Base-Base interactions energy: -671.857 where: short stacking energy: -295.907 Base-Backbone interact. energy: -1.314 local terms energy: -325.340146 where: bonds (distance) C4'-P energy: -63.072 bonds (distance) P-C4' energy: -59.781 flat angles C4'-P-C4' energy: -74.499 flat angles P-C4'-P energy: -44.126 tors. eta vs tors. theta energy: -83.863 Dist. restrs. and SS energy: 2.759 (S_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: 224 Temperature: 1.050000 Total energy: -995.797078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.797078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.523374 (E_RNA) where: Base-Base interactions energy: -674.247 where: short stacking energy: -300.759 Base-Backbone interact. energy: -1.306 local terms energy: -320.970952 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -61.957 flat angles C4'-P-C4' energy: -63.964 flat angles P-C4'-P energy: -48.083 tors. eta vs tors. theta energy: -93.142 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: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -903.826706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.826706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.523682 (E_RNA) where: Base-Base interactions energy: -606.006 where: short stacking energy: -274.533 Base-Backbone interact. energy: -1.842 local terms energy: -296.675919 where: bonds (distance) C4'-P energy: -57.340 bonds (distance) P-C4' energy: -63.623 flat angles C4'-P-C4' energy: -62.561 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -73.361 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: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -900.296295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.296295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.414052 (E_RNA) where: Base-Base interactions energy: -625.424 where: short stacking energy: -250.047 Base-Backbone interact. energy: -1.338 local terms energy: -274.652090 where: bonds (distance) C4'-P energy: -64.471 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -59.782 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -67.852 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: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -855.771400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.771400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.046249 (E_RNA) where: Base-Base interactions energy: -558.327 where: short stacking energy: -260.973 Base-Backbone interact. energy: -1.006 local terms energy: -297.713280 where: bonds (distance) C4'-P energy: -65.625 bonds (distance) P-C4' energy: -55.544 flat angles C4'-P-C4' energy: -60.037 flat angles P-C4'-P energy: -44.152 tors. eta vs tors. theta energy: -72.355 Dist. restrs. and SS energy: 1.275 (S_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: 224 Temperature: 1.250000 Total energy: -817.975822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.975822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.452521 (E_RNA) where: Base-Base interactions energy: -554.499 where: short stacking energy: -251.070 Base-Backbone interact. energy: -0.550 local terms energy: -265.403591 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -57.564 flat angles C4'-P-C4' energy: -62.080 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -67.509 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: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -769.934676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.934676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.448213 (E_RNA) where: Base-Base interactions energy: -501.542 where: short stacking energy: -214.585 Base-Backbone interact. energy: -0.570 local terms energy: -269.336486 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -64.126 flat angles C4'-P-C4' energy: -57.462 flat angles P-C4'-P energy: -36.658 tors. eta vs tors. theta energy: -56.362 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -773.700366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.700366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.569171 (E_RNA) where: Base-Base interactions energy: -523.517 where: short stacking energy: -234.890 Base-Backbone interact. energy: -0.524 local terms energy: -250.528277 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -55.217 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -60.925 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: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1133.281057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.281057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.241565 (E_RNA) where: Base-Base interactions energy: -766.127 where: short stacking energy: -335.667 Base-Backbone interact. energy: -3.410 local terms energy: -364.705119 where: bonds (distance) C4'-P energy: -68.641 bonds (distance) P-C4' energy: -68.514 flat angles C4'-P-C4' energy: -68.046 flat angles P-C4'-P energy: -58.661 tors. eta vs tors. theta energy: -100.844 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: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1087.384511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.384511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.305872 (E_RNA) where: Base-Base interactions energy: -752.157 where: short stacking energy: -339.449 Base-Backbone interact. energy: -0.131 local terms energy: -336.017710 where: bonds (distance) C4'-P energy: -61.933 bonds (distance) P-C4' energy: -56.801 flat angles C4'-P-C4' energy: -75.758 flat angles P-C4'-P energy: -49.474 tors. eta vs tors. theta energy: -92.051 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: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -995.546241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.546241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.490562 (E_RNA) where: Base-Base interactions energy: -676.238 where: short stacking energy: -304.008 Base-Backbone interact. energy: -2.564 local terms energy: -318.688656 where: bonds (distance) C4'-P energy: -54.618 bonds (distance) P-C4' energy: -65.275 flat angles C4'-P-C4' energy: -58.506 flat angles P-C4'-P energy: -46.631 tors. eta vs tors. theta energy: -93.658 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: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -972.575719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.575719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.971030 (E_RNA) where: Base-Base interactions energy: -664.939 where: short stacking energy: -300.093 Base-Backbone interact. energy: -1.266 local terms energy: -306.766310 where: bonds (distance) C4'-P energy: -61.286 bonds (distance) P-C4' energy: -62.643 flat angles C4'-P-C4' energy: -66.648 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -76.691 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: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -956.249288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.249288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.537989 (E_RNA) where: Base-Base interactions energy: -669.853 where: short stacking energy: -305.737 Base-Backbone interact. energy: -1.478 local terms energy: -286.206972 where: bonds (distance) C4'-P energy: -54.648 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -65.140 flat angles P-C4'-P energy: -39.504 tors. eta vs tors. theta energy: -81.020 Dist. restrs. and SS energy: 1.289 (S_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: -882.447826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.447826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.076760 (E_RNA) where: Base-Base interactions energy: -590.301 where: short stacking energy: -247.197 Base-Backbone interact. energy: 0.779 local terms energy: -293.554520 where: bonds (distance) C4'-P energy: -61.050 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -73.678 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -64.212 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: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -849.921458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.921458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.606723 (E_RNA) where: Base-Base interactions energy: -589.859 where: short stacking energy: -251.202 Base-Backbone interact. energy: 2.306 local terms energy: -263.053236 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -60.255 flat angles P-C4'-P energy: -41.985 tors. eta vs tors. theta energy: -62.206 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: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -815.901825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.901825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.549348 (E_RNA) where: Base-Base interactions energy: -552.426 where: short stacking energy: -251.345 Base-Backbone interact. energy: -1.530 local terms energy: -263.593755 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -55.807 flat angles C4'-P-C4' energy: -57.426 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -67.853 Dist. restrs. and SS energy: 1.648 (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: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -781.491463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.491463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.117627 (E_RNA) where: Base-Base interactions energy: -523.482 where: short stacking energy: -212.656 Base-Backbone interact. energy: -0.713 local terms energy: -259.921688 where: bonds (distance) C4'-P energy: -57.765 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -39.173 tors. eta vs tors. theta energy: -54.947 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -755.140404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.140404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.633955 (E_RNA) where: Base-Base interactions energy: -512.946 where: short stacking energy: -207.739 Base-Backbone interact. energy: -1.209 local terms energy: -242.478944 where: bonds (distance) C4'-P energy: -58.141 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -50.162 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: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1116.099455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.099455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.285539 (E_RNA) where: Base-Base interactions energy: -752.315 where: short stacking energy: -330.547 Base-Backbone interact. energy: -1.775 local terms energy: -363.195739 where: bonds (distance) C4'-P energy: -68.870 bonds (distance) P-C4' energy: -70.894 flat angles C4'-P-C4' energy: -76.245 flat angles P-C4'-P energy: -48.035 tors. eta vs tors. theta energy: -99.152 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: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1077.769582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.769582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.810785 (E_RNA) where: Base-Base interactions energy: -750.420 where: short stacking energy: -321.963 Base-Backbone interact. energy: -2.800 local terms energy: -325.590000 where: bonds (distance) C4'-P energy: -61.726 bonds (distance) P-C4' energy: -63.693 flat angles C4'-P-C4' energy: -65.610 flat angles P-C4'-P energy: -41.543 tors. eta vs tors. theta energy: -93.018 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: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -986.973962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.973962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.863353 (E_RNA) where: Base-Base interactions energy: -663.672 where: short stacking energy: -305.690 Base-Backbone interact. energy: -1.558 local terms energy: -322.633467 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -63.908 flat angles C4'-P-C4' energy: -68.418 flat angles P-C4'-P energy: -53.861 tors. eta vs tors. theta energy: -87.446 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: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -972.640994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.640994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.194136 (E_RNA) where: Base-Base interactions energy: -651.650 where: short stacking energy: -289.602 Base-Backbone interact. energy: -2.467 local terms energy: -320.076797 where: bonds (distance) C4'-P energy: -54.883 bonds (distance) P-C4' energy: -65.293 flat angles C4'-P-C4' energy: -75.990 flat angles P-C4'-P energy: -39.930 tors. eta vs tors. theta energy: -83.981 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: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -911.627213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.627213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.220628 (E_RNA) where: Base-Base interactions energy: -603.973 where: short stacking energy: -262.348 Base-Backbone interact. energy: 0.965 local terms energy: -309.212746 where: bonds (distance) C4'-P energy: -67.317 bonds (distance) P-C4' energy: -60.002 flat angles C4'-P-C4' energy: -60.297 flat angles P-C4'-P energy: -51.554 tors. eta vs tors. theta energy: -70.042 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: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -941.726074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.726074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.015714 (E_RNA) where: Base-Base interactions energy: -627.482 where: short stacking energy: -264.788 Base-Backbone interact. energy: -2.393 local terms energy: -313.141091 where: bonds (distance) C4'-P energy: -70.178 bonds (distance) P-C4' energy: -69.044 flat angles C4'-P-C4' energy: -60.671 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -76.794 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: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -901.027489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.027489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.394870 (E_RNA) where: Base-Base interactions energy: -621.099 where: short stacking energy: -272.047 Base-Backbone interact. energy: -3.965 local terms energy: -276.331087 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -65.884 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -71.675 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: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -803.941174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.941174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.177722 (E_RNA) where: Base-Base interactions energy: -542.953 where: short stacking energy: -233.332 Base-Backbone interact. energy: 0.352 local terms energy: -264.577329 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -50.166 tors. eta vs tors. theta energy: -58.251 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -808.062755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.062755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.523747 (E_RNA) where: Base-Base interactions energy: -556.432 where: short stacking energy: -238.497 Base-Backbone interact. energy: -1.594 local terms energy: -254.497333 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -61.348 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -54.184 Dist. restrs. and SS energy: 4.461 (S_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: 226 Temperature: 1.350000 Total energy: -732.087260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.087260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.268023 (E_RNA) where: Base-Base interactions energy: -514.006 where: short stacking energy: -212.866 Base-Backbone interact. energy: -1.427 local terms energy: -217.835683 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -64.098 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -45.149 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: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1135.964543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.964543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.411577 (E_RNA) where: Base-Base interactions energy: -780.698 where: short stacking energy: -342.854 Base-Backbone interact. energy: -1.529 local terms energy: -354.184630 where: bonds (distance) C4'-P energy: -64.455 bonds (distance) P-C4' energy: -70.122 flat angles C4'-P-C4' energy: -76.789 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -102.141 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: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1085.745849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.745849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.093611 (E_RNA) where: Base-Base interactions energy: -747.413 where: short stacking energy: -318.723 Base-Backbone interact. energy: -0.870 local terms energy: -337.810028 where: bonds (distance) C4'-P energy: -57.870 bonds (distance) P-C4' energy: -63.481 flat angles C4'-P-C4' energy: -66.268 flat angles P-C4'-P energy: -56.367 tors. eta vs tors. theta energy: -93.825 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: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -999.959049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.959049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.504926 (E_RNA) where: Base-Base interactions energy: -677.591 where: short stacking energy: -302.976 Base-Backbone interact. energy: -2.015 local terms energy: -320.898791 where: bonds (distance) C4'-P energy: -56.289 bonds (distance) P-C4' energy: -62.919 flat angles C4'-P-C4' energy: -72.250 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -87.247 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: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -940.065420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.065420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.946858 (E_RNA) where: Base-Base interactions energy: -626.757 where: short stacking energy: -275.583 Base-Backbone interact. energy: -1.184 local terms energy: -313.006111 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -60.987 flat angles C4'-P-C4' energy: -67.623 flat angles P-C4'-P energy: -52.064 tors. eta vs tors. theta energy: -78.349 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: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -982.459607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.459607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.363370 (E_RNA) where: Base-Base interactions energy: -646.954 where: short stacking energy: -302.169 Base-Backbone interact. energy: -0.894 local terms energy: -335.516115 where: bonds (distance) C4'-P energy: -58.061 bonds (distance) P-C4' energy: -64.429 flat angles C4'-P-C4' energy: -68.176 flat angles P-C4'-P energy: -53.105 tors. eta vs tors. theta energy: -91.745 Dist. restrs. and SS energy: 0.904 (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: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -891.862462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.862462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.379515 (E_RNA) where: Base-Base interactions energy: -635.918 where: short stacking energy: -282.407 Base-Backbone interact. energy: -1.011 local terms energy: -255.451216 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -55.119 flat angles C4'-P-C4' energy: -56.655 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -75.374 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: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -838.703496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.703496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.790002 (E_RNA) where: Base-Base interactions energy: -578.073 where: short stacking energy: -239.203 Base-Backbone interact. energy: 2.909 local terms energy: -264.626278 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -57.519 flat angles C4'-P-C4' energy: -59.287 flat angles P-C4'-P energy: -39.466 tors. eta vs tors. theta energy: -66.207 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: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -832.357763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.357763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.843850 (E_RNA) where: Base-Base interactions energy: -557.433 where: short stacking energy: -237.437 Base-Backbone interact. energy: -0.461 local terms energy: -276.949455 where: bonds (distance) C4'-P energy: -57.143 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -59.253 flat angles P-C4'-P energy: -45.854 tors. eta vs tors. theta energy: -66.611 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -759.302477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.302477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.637732 (E_RNA) where: Base-Base interactions energy: -506.843 where: short stacking energy: -227.834 Base-Backbone interact. energy: -1.487 local terms energy: -252.307238 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -60.120 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -56.528 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: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -797.667247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.667247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.351790 (E_RNA) where: Base-Base interactions energy: -542.027 where: short stacking energy: -239.866 Base-Backbone interact. energy: 1.545 local terms energy: -258.870761 where: bonds (distance) C4'-P energy: -52.707 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -64.502 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1134.812397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.812397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.908629 (E_RNA) where: Base-Base interactions energy: -790.662 where: short stacking energy: -354.864 Base-Backbone interact. energy: -1.506 local terms energy: -343.739901 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -66.497 flat angles C4'-P-C4' energy: -74.060 flat angles P-C4'-P energy: -44.194 tors. eta vs tors. theta energy: -106.141 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: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1077.299558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.299558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.840211 (E_RNA) where: Base-Base interactions energy: -748.359 where: short stacking energy: -305.833 Base-Backbone interact. energy: -0.993 local terms energy: -328.487898 where: bonds (distance) C4'-P energy: -54.120 bonds (distance) P-C4' energy: -64.636 flat angles C4'-P-C4' energy: -64.464 flat angles P-C4'-P energy: -47.250 tors. eta vs tors. theta energy: -98.018 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: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -993.824220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.824220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.129830 (E_RNA) where: Base-Base interactions energy: -665.918 where: short stacking energy: -306.483 Base-Backbone interact. energy: -2.044 local terms energy: -326.167596 where: bonds (distance) C4'-P energy: -58.984 bonds (distance) P-C4' energy: -63.366 flat angles C4'-P-C4' energy: -75.521 flat angles P-C4'-P energy: -45.897 tors. eta vs tors. theta energy: -82.400 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: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -963.222187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.222187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.163242 (E_RNA) where: Base-Base interactions energy: -650.735 where: short stacking energy: -294.477 Base-Backbone interact. energy: -0.570 local terms energy: -313.858268 where: bonds (distance) C4'-P energy: -69.683 bonds (distance) P-C4' energy: -57.217 flat angles C4'-P-C4' energy: -64.994 flat angles P-C4'-P energy: -42.427 tors. eta vs tors. theta energy: -79.537 Dist. restrs. and SS energy: 1.941 (S_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: 228 Temperature: 1.100000 Total energy: -947.574228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.574228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.854748 (E_RNA) where: Base-Base interactions energy: -648.389 where: short stacking energy: -287.479 Base-Backbone interact. energy: -2.347 local terms energy: -300.118641 where: bonds (distance) C4'-P energy: -56.801 bonds (distance) P-C4' energy: -54.989 flat angles C4'-P-C4' energy: -59.950 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -88.040 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: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -909.908198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.908198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.513320 (E_RNA) where: Base-Base interactions energy: -625.937 where: short stacking energy: -270.121 Base-Backbone interact. energy: 1.135 local terms energy: -285.711425 where: bonds (distance) C4'-P energy: -64.650 bonds (distance) P-C4' energy: -57.892 flat angles C4'-P-C4' energy: -65.788 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -65.470 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: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -855.936921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.936921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.448754 (E_RNA) where: Base-Base interactions energy: -589.336 where: short stacking energy: -253.558 Base-Backbone interact. energy: 0.634 local terms energy: -267.747109 where: bonds (distance) C4'-P energy: -62.136 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -62.661 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: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -795.763729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.763729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.573745 (E_RNA) where: Base-Base interactions energy: -540.443 where: short stacking energy: -243.159 Base-Backbone interact. energy: -2.208 local terms energy: -253.922155 where: bonds (distance) C4'-P energy: -51.200 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -44.318 tors. eta vs tors. theta energy: -55.326 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: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -795.966703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.966703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.750863 (E_RNA) where: Base-Base interactions energy: -560.527 where: short stacking energy: -235.599 Base-Backbone interact. energy: 2.706 local terms energy: -239.929742 where: bonds (distance) C4'-P energy: -59.543 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -738.556327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.556327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.139664 (E_RNA) where: Base-Base interactions energy: -496.185 where: short stacking energy: -216.040 Base-Backbone interact. energy: 0.860 local terms energy: -245.814808 where: bonds (distance) C4'-P energy: -58.076 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -42.148 tors. eta vs tors. theta energy: -46.006 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: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1101.464262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.464262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.337405 (E_RNA) where: Base-Base interactions energy: -763.410 where: short stacking energy: -332.600 Base-Backbone interact. energy: -0.031 local terms energy: -338.896669 where: bonds (distance) C4'-P energy: -64.903 bonds (distance) P-C4' energy: -52.025 flat angles C4'-P-C4' energy: -70.326 flat angles P-C4'-P energy: -52.164 tors. eta vs tors. theta energy: -99.478 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: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1066.848780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.848780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.489602 (E_RNA) where: Base-Base interactions energy: -749.643 where: short stacking energy: -310.308 Base-Backbone interact. energy: -2.857 local terms energy: -315.988899 where: bonds (distance) C4'-P energy: -55.420 bonds (distance) P-C4' energy: -64.513 flat angles C4'-P-C4' energy: -65.982 flat angles P-C4'-P energy: -43.258 tors. eta vs tors. theta energy: -86.815 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: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1033.760137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.760137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.118178 (E_RNA) where: Base-Base interactions energy: -710.901 where: short stacking energy: -296.449 Base-Backbone interact. energy: -1.426 local terms energy: -322.790758 where: bonds (distance) C4'-P energy: -64.911 bonds (distance) P-C4' energy: -62.899 flat angles C4'-P-C4' energy: -70.131 flat angles P-C4'-P energy: -40.026 tors. eta vs tors. theta energy: -84.823 Dist. restrs. and SS energy: 1.358 (S_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: 229 Temperature: 1.050000 Total energy: -972.317165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.317165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.940877 (E_RNA) where: Base-Base interactions energy: -658.376 where: short stacking energy: -299.424 Base-Backbone interact. energy: -2.099 local terms energy: -312.465974 where: bonds (distance) C4'-P energy: -56.967 bonds (distance) P-C4' energy: -63.378 flat angles C4'-P-C4' energy: -68.151 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -86.155 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: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -926.010291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.010291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.422494 (E_RNA) where: Base-Base interactions energy: -633.566 where: short stacking energy: -280.086 Base-Backbone interact. energy: -0.498 local terms energy: -292.358515 where: bonds (distance) C4'-P energy: -52.852 bonds (distance) P-C4' energy: -63.631 flat angles C4'-P-C4' energy: -60.723 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -72.104 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: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -901.782061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.782061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.687535 (E_RNA) where: Base-Base interactions energy: -609.287 where: short stacking energy: -277.639 Base-Backbone interact. energy: 1.245 local terms energy: -294.646346 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -60.541 flat angles C4'-P-C4' energy: -68.928 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -77.973 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: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -838.082594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.082594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.410180 (E_RNA) where: Base-Base interactions energy: -555.553 where: short stacking energy: -242.167 Base-Backbone interact. energy: -1.333 local terms energy: -281.524571 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -56.386 flat angles C4'-P-C4' energy: -69.311 flat angles P-C4'-P energy: -50.983 tors. eta vs tors. theta energy: -56.341 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -798.153680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.153680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.676470 (E_RNA) where: Base-Base interactions energy: -546.563 where: short stacking energy: -221.810 Base-Backbone interact. energy: -0.630 local terms energy: -251.483183 where: bonds (distance) C4'-P energy: -57.833 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -52.515 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: 229 Temperature: 1.300000 Total energy: -798.120654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.120654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.867481 (E_RNA) where: Base-Base interactions energy: -536.641 where: short stacking energy: -237.659 Base-Backbone interact. energy: -0.547 local terms energy: -261.679258 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -59.897 flat angles C4'-P-C4' energy: -65.864 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -60.303 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: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -761.485543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.485543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.891592 (E_RNA) where: Base-Base interactions energy: -539.970 where: short stacking energy: -212.384 Base-Backbone interact. energy: -0.281 local terms energy: -224.641063 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -52.947 flat angles C4'-P-C4' energy: -63.304 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -47.197 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: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1137.376695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.376695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.094102 (E_RNA) where: Base-Base interactions energy: -784.532 where: short stacking energy: -313.938 Base-Backbone interact. energy: -0.150 local terms energy: -353.411873 where: bonds (distance) C4'-P energy: -61.132 bonds (distance) P-C4' energy: -74.789 flat angles C4'-P-C4' energy: -76.118 flat angles P-C4'-P energy: -53.352 tors. eta vs tors. theta energy: -88.021 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: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1106.592956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.592956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.022747 (E_RNA) where: Base-Base interactions energy: -752.842 where: short stacking energy: -336.103 Base-Backbone interact. energy: -2.497 local terms energy: -351.683958 where: bonds (distance) C4'-P energy: -63.197 bonds (distance) P-C4' energy: -59.445 flat angles C4'-P-C4' energy: -72.187 flat angles P-C4'-P energy: -51.991 tors. eta vs tors. theta energy: -104.865 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: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1012.582368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.582368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.329393 (E_RNA) where: Base-Base interactions energy: -680.564 where: short stacking energy: -301.951 Base-Backbone interact. energy: -1.758 local terms energy: -331.007389 where: bonds (distance) C4'-P energy: -64.609 bonds (distance) P-C4' energy: -67.274 flat angles C4'-P-C4' energy: -69.258 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -87.191 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: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1018.256763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.256763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.879254 (E_RNA) where: Base-Base interactions energy: -683.695 where: short stacking energy: -301.029 Base-Backbone interact. energy: -0.695 local terms energy: -335.489696 where: bonds (distance) C4'-P energy: -57.217 bonds (distance) P-C4' energy: -60.988 flat angles C4'-P-C4' energy: -75.136 flat angles P-C4'-P energy: -47.468 tors. eta vs tors. theta energy: -94.681 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: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -960.413057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.413057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.354977 (E_RNA) where: Base-Base interactions energy: -647.703 where: short stacking energy: -270.498 Base-Backbone interact. energy: -2.059 local terms energy: -311.592650 where: bonds (distance) C4'-P energy: -62.892 bonds (distance) P-C4' energy: -71.785 flat angles C4'-P-C4' energy: -61.403 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -74.606 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: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -905.480731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.480731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.026644 (E_RNA) where: Base-Base interactions energy: -605.783 where: short stacking energy: -264.049 Base-Backbone interact. energy: 0.849 local terms energy: -301.092493 where: bonds (distance) C4'-P energy: -63.773 bonds (distance) P-C4' energy: -54.640 flat angles C4'-P-C4' energy: -63.590 flat angles P-C4'-P energy: -44.455 tors. eta vs tors. theta energy: -74.634 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: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -863.474784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.474784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.243081 (E_RNA) where: Base-Base interactions energy: -584.272 where: short stacking energy: -258.546 Base-Backbone interact. energy: -0.389 local terms energy: -280.581575 where: bonds (distance) C4'-P energy: -57.404 bonds (distance) P-C4' energy: -61.542 flat angles C4'-P-C4' energy: -65.492 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -66.009 Dist. restrs. and SS energy: 1.768 (S_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: 230 Temperature: 1.250000 Total energy: -845.220081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.220081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.347136 (E_RNA) where: Base-Base interactions energy: -564.035 where: short stacking energy: -244.769 Base-Backbone interact. energy: 2.695 local terms energy: -285.007308 where: bonds (distance) C4'-P energy: -59.864 bonds (distance) P-C4' energy: -56.532 flat angles C4'-P-C4' energy: -57.446 flat angles P-C4'-P energy: -45.017 tors. eta vs tors. theta energy: -66.147 Dist. restrs. and SS energy: 1.127 (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: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -746.700695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.700695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.899383 (E_RNA) where: Base-Base interactions energy: -514.243 where: short stacking energy: -207.412 Base-Backbone interact. energy: -0.843 local terms energy: -231.813257 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -52.780 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 0.199 (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: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -780.371952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.371952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.374362 (E_RNA) where: Base-Base interactions energy: -551.739 where: short stacking energy: -225.009 Base-Backbone interact. energy: 0.587 local terms energy: -232.222471 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -55.911 flat angles C4'-P-C4' energy: -54.697 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -47.353 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: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1125.333290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.333290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.931236 (E_RNA) where: Base-Base interactions energy: -768.361 where: short stacking energy: -325.715 Base-Backbone interact. energy: -2.160 local terms energy: -355.410429 where: bonds (distance) C4'-P energy: -63.097 bonds (distance) P-C4' energy: -69.857 flat angles C4'-P-C4' energy: -79.689 flat angles P-C4'-P energy: -47.892 tors. eta vs tors. theta energy: -94.875 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: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1098.248701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.248701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.815869 (E_RNA) where: Base-Base interactions energy: -745.619 where: short stacking energy: -330.199 Base-Backbone interact. energy: -1.740 local terms energy: -351.457382 where: bonds (distance) C4'-P energy: -61.825 bonds (distance) P-C4' energy: -66.357 flat angles C4'-P-C4' energy: -73.265 flat angles P-C4'-P energy: -47.016 tors. eta vs tors. theta energy: -102.995 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1007.071547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.071547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.065592 (E_RNA) where: Base-Base interactions energy: -692.354 where: short stacking energy: -313.666 Base-Backbone interact. energy: -2.220 local terms energy: -313.491174 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -66.834 flat angles C4'-P-C4' energy: -62.626 flat angles P-C4'-P energy: -43.978 tors. eta vs tors. theta energy: -88.310 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: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -999.080562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.080562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.697086 (E_RNA) where: Base-Base interactions energy: -669.170 where: short stacking energy: -293.368 Base-Backbone interact. energy: -1.804 local terms energy: -329.722389 where: bonds (distance) C4'-P energy: -60.896 bonds (distance) P-C4' energy: -63.040 flat angles C4'-P-C4' energy: -66.429 flat angles P-C4'-P energy: -53.230 tors. eta vs tors. theta energy: -86.127 Dist. restrs. and SS energy: 1.617 (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: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -943.525683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.525683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.409197 (E_RNA) where: Base-Base interactions energy: -631.330 where: short stacking energy: -266.421 Base-Backbone interact. energy: -0.953 local terms energy: -312.126328 where: bonds (distance) C4'-P energy: -65.885 bonds (distance) P-C4' energy: -72.102 flat angles C4'-P-C4' energy: -65.306 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -68.951 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: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -871.619434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.619434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.248054 (E_RNA) where: Base-Base interactions energy: -588.585 where: short stacking energy: -245.397 Base-Backbone interact. energy: -1.208 local terms energy: -283.455042 where: bonds (distance) C4'-P energy: -58.416 bonds (distance) P-C4' energy: -58.188 flat angles C4'-P-C4' energy: -62.998 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -73.245 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -833.743397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.743397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.520002 (E_RNA) where: Base-Base interactions energy: -570.039 where: short stacking energy: -256.802 Base-Backbone interact. energy: 0.457 local terms energy: -264.937808 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -57.189 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -71.199 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: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -807.766310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.766310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.694875 (E_RNA) where: Base-Base interactions energy: -563.778 where: short stacking energy: -227.122 Base-Backbone interact. energy: -0.803 local terms energy: -245.113797 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -55.908 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: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -773.763473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.763473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.427073 (E_RNA) where: Base-Base interactions energy: -529.478 where: short stacking energy: -218.134 Base-Backbone interact. energy: -1.649 local terms energy: -243.299551 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -58.380 flat angles C4'-P-C4' energy: -60.814 flat angles P-C4'-P energy: -39.893 tors. eta vs tors. theta energy: -50.905 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: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -769.823979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.823979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.357936 (E_RNA) where: Base-Base interactions energy: -526.212 where: short stacking energy: -226.463 Base-Backbone interact. energy: -0.685 local terms energy: -245.460909 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -65.237 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -60.636 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: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1112.927026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.927026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.372074 (E_RNA) where: Base-Base interactions energy: -772.148 where: short stacking energy: -330.799 Base-Backbone interact. energy: -0.890 local terms energy: -340.333378 where: bonds (distance) C4'-P energy: -58.738 bonds (distance) P-C4' energy: -64.036 flat angles C4'-P-C4' energy: -65.989 flat angles P-C4'-P energy: -55.557 tors. eta vs tors. theta energy: -96.014 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: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1089.059425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.059425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.147949 (E_RNA) where: Base-Base interactions energy: -745.769 where: short stacking energy: -323.674 Base-Backbone interact. energy: -1.651 local terms energy: -342.727436 where: bonds (distance) C4'-P energy: -64.538 bonds (distance) P-C4' energy: -63.254 flat angles C4'-P-C4' energy: -75.169 flat angles P-C4'-P energy: -51.243 tors. eta vs tors. theta energy: -88.523 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: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1031.132985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.132985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.821614 (E_RNA) where: Base-Base interactions energy: -701.898 where: short stacking energy: -298.863 Base-Backbone interact. energy: -1.166 local terms energy: -328.757364 where: bonds (distance) C4'-P energy: -62.297 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -72.234 flat angles P-C4'-P energy: -47.555 tors. eta vs tors. theta energy: -90.874 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: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1030.765373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.765373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.568400 (E_RNA) where: Base-Base interactions energy: -715.067 where: short stacking energy: -309.205 Base-Backbone interact. energy: -1.230 local terms energy: -316.272237 where: bonds (distance) C4'-P energy: -57.212 bonds (distance) P-C4' energy: -57.308 flat angles C4'-P-C4' energy: -69.147 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -95.517 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: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -936.631022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.631022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.561009 (E_RNA) where: Base-Base interactions energy: -632.153 where: short stacking energy: -263.125 Base-Backbone interact. energy: 0.269 local terms energy: -306.676956 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -71.558 flat angles C4'-P-C4' energy: -66.731 flat angles P-C4'-P energy: -50.239 tors. eta vs tors. theta energy: -68.237 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: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -887.654615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.654615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.593769 (E_RNA) where: Base-Base interactions energy: -614.631 where: short stacking energy: -256.316 Base-Backbone interact. energy: -2.010 local terms energy: -271.952466 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -39.997 tors. eta vs tors. theta energy: -72.547 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: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -849.145693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.145693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.481213 (E_RNA) where: Base-Base interactions energy: -577.446 where: short stacking energy: -256.673 Base-Backbone interact. energy: -0.372 local terms energy: -271.663379 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -61.332 flat angles C4'-P-C4' energy: -55.537 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -66.932 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: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -819.619791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.619791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.875764 (E_RNA) where: Base-Base interactions energy: -566.236 where: short stacking energy: -239.346 Base-Backbone interact. energy: -0.143 local terms energy: -254.496706 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -60.440 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -53.927 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: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -780.147980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.147980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.916753 (E_RNA) where: Base-Base interactions energy: -517.732 where: short stacking energy: -217.981 Base-Backbone interact. energy: 1.205 local terms energy: -265.389929 where: bonds (distance) C4'-P energy: -57.753 bonds (distance) P-C4' energy: -56.394 flat angles C4'-P-C4' energy: -62.100 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -54.358 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: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -746.774870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.774870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.757941 (E_RNA) where: Base-Base interactions energy: -498.097 where: short stacking energy: -203.493 Base-Backbone interact. energy: -1.721 local terms energy: -247.940230 where: bonds (distance) C4'-P energy: -55.358 bonds (distance) P-C4' energy: -57.089 flat angles C4'-P-C4' energy: -59.900 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -46.893 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: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1114.304103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.304103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.014734 (E_RNA) where: Base-Base interactions energy: -762.350 where: short stacking energy: -318.132 Base-Backbone interact. energy: -1.984 local terms energy: -352.681234 where: bonds (distance) C4'-P energy: -63.094 bonds (distance) P-C4' energy: -65.237 flat angles C4'-P-C4' energy: -73.230 flat angles P-C4'-P energy: -55.490 tors. eta vs tors. theta energy: -95.630 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1103.919594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.919594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.267671 (E_RNA) where: Base-Base interactions energy: -766.498 where: short stacking energy: -316.731 Base-Backbone interact. energy: -1.063 local terms energy: -336.706768 where: bonds (distance) C4'-P energy: -63.971 bonds (distance) P-C4' energy: -62.071 flat angles C4'-P-C4' energy: -74.024 flat angles P-C4'-P energy: -48.213 tors. eta vs tors. theta energy: -88.428 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: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1032.900765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.900765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.510166 (E_RNA) where: Base-Base interactions energy: -692.084 where: short stacking energy: -305.476 Base-Backbone interact. energy: -0.670 local terms energy: -341.756064 where: bonds (distance) C4'-P energy: -67.733 bonds (distance) P-C4' energy: -56.239 flat angles C4'-P-C4' energy: -78.191 flat angles P-C4'-P energy: -44.742 tors. eta vs tors. theta energy: -94.850 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: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1041.568666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.568666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.634633 (E_RNA) where: Base-Base interactions energy: -716.458 where: short stacking energy: -306.085 Base-Backbone interact. energy: -1.341 local terms energy: -324.835697 where: bonds (distance) C4'-P energy: -53.531 bonds (distance) P-C4' energy: -65.929 flat angles C4'-P-C4' energy: -69.417 flat angles P-C4'-P energy: -40.755 tors. eta vs tors. theta energy: -95.204 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: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -934.464557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.464557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.474005 (E_RNA) where: Base-Base interactions energy: -609.608 where: short stacking energy: -270.716 Base-Backbone interact. energy: 1.435 local terms energy: -327.300909 where: bonds (distance) C4'-P energy: -69.527 bonds (distance) P-C4' energy: -67.805 flat angles C4'-P-C4' energy: -65.919 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -82.449 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: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -898.196292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.196292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.552234 (E_RNA) where: Base-Base interactions energy: -622.800 where: short stacking energy: -266.256 Base-Backbone interact. energy: -1.512 local terms energy: -274.239864 where: bonds (distance) C4'-P energy: -55.096 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -58.078 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -75.445 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: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -877.941110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.941110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.728512 (E_RNA) where: Base-Base interactions energy: -584.771 where: short stacking energy: -256.650 Base-Backbone interact. energy: -0.536 local terms energy: -293.421616 where: bonds (distance) C4'-P energy: -58.056 bonds (distance) P-C4' energy: -55.652 flat angles C4'-P-C4' energy: -69.955 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -77.637 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: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -809.460845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.460845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.303693 (E_RNA) where: Base-Base interactions energy: -540.649 where: short stacking energy: -224.776 Base-Backbone interact. energy: -2.100 local terms energy: -267.554805 where: bonds (distance) C4'-P energy: -61.487 bonds (distance) P-C4' energy: -59.974 flat angles C4'-P-C4' energy: -65.314 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -54.671 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: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -798.086524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.086524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.051698 (E_RNA) where: Base-Base interactions energy: -565.450 where: short stacking energy: -250.003 Base-Backbone interact. energy: -1.265 local terms energy: -233.336419 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -60.233 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -748.671990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.671990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.379799 (E_RNA) where: Base-Base interactions energy: -504.929 where: short stacking energy: -212.699 Base-Backbone interact. energy: 0.436 local terms energy: -244.886576 where: bonds (distance) C4'-P energy: -54.786 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -60.031 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -48.535 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: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1125.704412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.704412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.063695 (E_RNA) where: Base-Base interactions energy: -769.880 where: short stacking energy: -321.004 Base-Backbone interact. energy: -1.768 local terms energy: -355.416069 where: bonds (distance) C4'-P energy: -63.173 bonds (distance) P-C4' energy: -63.056 flat angles C4'-P-C4' energy: -81.723 flat angles P-C4'-P energy: -55.575 tors. eta vs tors. theta energy: -91.889 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: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1088.953130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.953130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.948465 (E_RNA) where: Base-Base interactions energy: -751.402 where: short stacking energy: -316.190 Base-Backbone interact. energy: -0.324 local terms energy: -338.222413 where: bonds (distance) C4'-P energy: -67.162 bonds (distance) P-C4' energy: -56.605 flat angles C4'-P-C4' energy: -72.749 flat angles P-C4'-P energy: -46.246 tors. eta vs tors. theta energy: -95.460 Dist. restrs. and SS energy: 0.995 (S_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: 234 Temperature: 1.000000 Total energy: -1057.989683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.989683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.598383 (E_RNA) where: Base-Base interactions energy: -731.612 where: short stacking energy: -325.117 Base-Backbone interact. energy: -1.931 local terms energy: -325.055503 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -62.536 flat angles C4'-P-C4' energy: -73.930 flat angles P-C4'-P energy: -44.827 tors. eta vs tors. theta energy: -94.488 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: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -978.679704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.679704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.495098 (E_RNA) where: Base-Base interactions energy: -687.729 where: short stacking energy: -285.848 Base-Backbone interact. energy: -0.176 local terms energy: -291.590511 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -69.318 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -80.978 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: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -955.020885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.020885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.786203 (E_RNA) where: Base-Base interactions energy: -643.343 where: short stacking energy: -294.030 Base-Backbone interact. energy: -2.252 local terms energy: -311.191712 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -57.925 flat angles C4'-P-C4' energy: -66.204 flat angles P-C4'-P energy: -48.400 tors. eta vs tors. theta energy: -91.939 Dist. restrs. and SS energy: 1.765 (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: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -882.061903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.061903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.706547 (E_RNA) where: Base-Base interactions energy: -598.961 where: short stacking energy: -255.878 Base-Backbone interact. energy: 0.478 local terms energy: -284.224526 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -61.282 flat angles C4'-P-C4' energy: -62.159 flat angles P-C4'-P energy: -42.061 tors. eta vs tors. theta energy: -66.361 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: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -867.175667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.175667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.687392 (E_RNA) where: Base-Base interactions energy: -588.895 where: short stacking energy: -252.649 Base-Backbone interact. energy: 0.288 local terms energy: -279.079780 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -57.810 flat angles C4'-P-C4' energy: -60.312 flat angles P-C4'-P energy: -40.751 tors. eta vs tors. theta energy: -69.342 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: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -825.319818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.319818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.220373 (E_RNA) where: Base-Base interactions energy: -569.012 where: short stacking energy: -245.019 Base-Backbone interact. energy: -1.492 local terms energy: -255.715867 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -43.576 tors. eta vs tors. theta energy: -62.311 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: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -786.680212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.680212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.316627 (E_RNA) where: Base-Base interactions energy: -543.101 where: short stacking energy: -234.372 Base-Backbone interact. energy: -0.843 local terms energy: -243.372585 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -64.696 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -52.013 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: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -748.763796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.763796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.903071 (E_RNA) where: Base-Base interactions energy: -515.797 where: short stacking energy: -237.259 Base-Backbone interact. energy: 1.603 local terms energy: -235.709247 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -62.394 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: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1116.199443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.199443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.630453 (E_RNA) where: Base-Base interactions energy: -761.542 where: short stacking energy: -318.139 Base-Backbone interact. energy: -1.558 local terms energy: -353.529626 where: bonds (distance) C4'-P energy: -63.592 bonds (distance) P-C4' energy: -71.075 flat angles C4'-P-C4' energy: -74.845 flat angles P-C4'-P energy: -50.728 tors. eta vs tors. theta energy: -93.289 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: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1100.513986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.513986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.135433 (E_RNA) where: Base-Base interactions energy: -768.311 where: short stacking energy: -339.861 Base-Backbone interact. energy: -1.643 local terms energy: -331.181154 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -58.354 flat angles C4'-P-C4' energy: -69.680 flat angles P-C4'-P energy: -48.286 tors. eta vs tors. theta energy: -100.157 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: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1059.801828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.801828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.395952 (E_RNA) where: Base-Base interactions energy: -734.174 where: short stacking energy: -310.368 Base-Backbone interact. energy: -0.933 local terms energy: -325.288957 where: bonds (distance) C4'-P energy: -55.065 bonds (distance) P-C4' energy: -60.040 flat angles C4'-P-C4' energy: -69.066 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -93.718 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: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -974.874315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.874315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.566798 (E_RNA) where: Base-Base interactions energy: -655.459 where: short stacking energy: -285.396 Base-Backbone interact. energy: 0.445 local terms energy: -320.552979 where: bonds (distance) C4'-P energy: -64.037 bonds (distance) P-C4' energy: -64.131 flat angles C4'-P-C4' energy: -69.975 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -82.547 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: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -940.291345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.291345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.807749 (E_RNA) where: Base-Base interactions energy: -645.100 where: short stacking energy: -291.218 Base-Backbone interact. energy: -2.074 local terms energy: -293.633741 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -61.553 flat angles C4'-P-C4' energy: -63.748 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -79.799 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: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -897.825205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.825205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.103059 (E_RNA) where: Base-Base interactions energy: -597.387 where: short stacking energy: -252.661 Base-Backbone interact. energy: -0.995 local terms energy: -300.720716 where: bonds (distance) C4'-P energy: -60.688 bonds (distance) P-C4' energy: -65.841 flat angles C4'-P-C4' energy: -60.823 flat angles P-C4'-P energy: -46.542 tors. eta vs tors. theta energy: -66.827 Dist. restrs. and SS energy: 1.278 (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: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -857.377916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.377916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.872734 (E_RNA) where: Base-Base interactions energy: -575.189 where: short stacking energy: -253.391 Base-Backbone interact. energy: -0.750 local terms energy: -282.934157 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -65.253 flat angles C4'-P-C4' energy: -59.486 flat angles P-C4'-P energy: -43.882 tors. eta vs tors. theta energy: -69.449 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: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -798.438436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.438436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.378828 (E_RNA) where: Base-Base interactions energy: -534.765 where: short stacking energy: -224.778 Base-Backbone interact. energy: -2.128 local terms energy: -262.485356 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -54.308 flat angles C4'-P-C4' energy: -61.064 flat angles P-C4'-P energy: -44.545 tors. eta vs tors. theta energy: -57.941 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: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -790.045178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.045178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.243579 (E_RNA) where: Base-Base interactions energy: -521.762 where: short stacking energy: -219.758 Base-Backbone interact. energy: -0.645 local terms energy: -268.836453 where: bonds (distance) C4'-P energy: -50.248 bonds (distance) P-C4' energy: -63.089 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -42.624 tors. eta vs tors. theta energy: -58.503 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: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -773.983091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.983091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.481613 (E_RNA) where: Base-Base interactions energy: -514.179 where: short stacking energy: -218.936 Base-Backbone interact. energy: -0.080 local terms energy: -261.222559 where: bonds (distance) C4'-P energy: -57.766 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -44.059 tors. eta vs tors. theta energy: -56.784 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: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1127.246430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.246430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.790627 (E_RNA) where: Base-Base interactions energy: -772.505 where: short stacking energy: -357.957 Base-Backbone interact. energy: -2.798 local terms energy: -352.487762 where: bonds (distance) C4'-P energy: -61.397 bonds (distance) P-C4' energy: -69.786 flat angles C4'-P-C4' energy: -74.311 flat angles P-C4'-P energy: -48.792 tors. eta vs tors. theta energy: -98.202 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: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1109.494051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.494051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.571483 (E_RNA) where: Base-Base interactions energy: -761.252 where: short stacking energy: -333.268 Base-Backbone interact. energy: -1.481 local terms energy: -347.838910 where: bonds (distance) C4'-P energy: -63.508 bonds (distance) P-C4' energy: -71.030 flat angles C4'-P-C4' energy: -67.792 flat angles P-C4'-P energy: -49.232 tors. eta vs tors. theta energy: -96.277 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: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1011.635446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.635446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.144944 (E_RNA) where: Base-Base interactions energy: -672.214 where: short stacking energy: -290.165 Base-Backbone interact. energy: -1.107 local terms energy: -338.823783 where: bonds (distance) C4'-P energy: -70.133 bonds (distance) P-C4' energy: -56.572 flat angles C4'-P-C4' energy: -71.074 flat angles P-C4'-P energy: -44.362 tors. eta vs tors. theta energy: -96.683 Dist. restrs. and SS energy: 0.509 (S_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: 236 Temperature: 1.050000 Total energy: -1037.178182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.178182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.239481 (E_RNA) where: Base-Base interactions energy: -709.585 where: short stacking energy: -314.698 Base-Backbone interact. energy: -1.489 local terms energy: -327.165327 where: bonds (distance) C4'-P energy: -59.005 bonds (distance) P-C4' energy: -58.981 flat angles C4'-P-C4' energy: -65.322 flat angles P-C4'-P energy: -46.369 tors. eta vs tors. theta energy: -97.489 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: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -930.644098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.644098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.169946 (E_RNA) where: Base-Base interactions energy: -637.563 where: short stacking energy: -277.991 Base-Backbone interact. energy: -0.096 local terms energy: -294.510793 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -64.450 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -50.475 tors. eta vs tors. theta energy: -78.218 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: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -916.328807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.328807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.708061 (E_RNA) where: Base-Base interactions energy: -617.923 where: short stacking energy: -264.466 Base-Backbone interact. energy: -0.507 local terms energy: -298.278548 where: bonds (distance) C4'-P energy: -60.029 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -64.197 flat angles P-C4'-P energy: -43.666 tors. eta vs tors. theta energy: -78.453 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: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -841.894816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.894816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.242809 (E_RNA) where: Base-Base interactions energy: -575.924 where: short stacking energy: -253.247 Base-Backbone interact. energy: 7.801 local terms energy: -275.119880 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -61.055 flat angles P-C4'-P energy: -44.750 tors. eta vs tors. theta energy: -62.335 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -844.124315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.124315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.157897 (E_RNA) where: Base-Base interactions energy: -568.828 where: short stacking energy: -236.016 Base-Backbone interact. energy: -2.331 local terms energy: -273.998730 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -62.106 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -74.121 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: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -778.329721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.329721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.762679 (E_RNA) where: Base-Base interactions energy: -537.155 where: short stacking energy: -230.139 Base-Backbone interact. energy: -0.963 local terms energy: -240.644978 where: bonds (distance) C4'-P energy: -48.514 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -55.836 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: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -750.319525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.319525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.321927 (E_RNA) where: Base-Base interactions energy: -528.307 where: short stacking energy: -227.313 Base-Backbone interact. energy: -1.347 local terms energy: -221.667741 where: bonds (distance) C4'-P energy: -59.599 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -52.006 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: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1124.530647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.530647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.919688 (E_RNA) where: Base-Base interactions energy: -779.417 where: short stacking energy: -331.286 Base-Backbone interact. energy: -1.367 local terms energy: -344.136209 where: bonds (distance) C4'-P energy: -61.960 bonds (distance) P-C4' energy: -63.051 flat angles C4'-P-C4' energy: -75.345 flat angles P-C4'-P energy: -50.857 tors. eta vs tors. theta energy: -92.923 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: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1074.039175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.039175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.271981 (E_RNA) where: Base-Base interactions energy: -738.330 where: short stacking energy: -312.095 Base-Backbone interact. energy: -0.897 local terms energy: -336.045434 where: bonds (distance) C4'-P energy: -60.978 bonds (distance) P-C4' energy: -59.559 flat angles C4'-P-C4' energy: -76.790 flat angles P-C4'-P energy: -48.872 tors. eta vs tors. theta energy: -89.847 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: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1006.156151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.156151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.505845 (E_RNA) where: Base-Base interactions energy: -697.785 where: short stacking energy: -283.823 Base-Backbone interact. energy: -1.432 local terms energy: -308.288899 where: bonds (distance) C4'-P energy: -60.892 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -60.739 flat angles P-C4'-P energy: -48.446 tors. eta vs tors. theta energy: -79.778 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: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1035.510787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.510787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.430163 (E_RNA) where: Base-Base interactions energy: -704.472 where: short stacking energy: -296.884 Base-Backbone interact. energy: -3.188 local terms energy: -330.769775 where: bonds (distance) C4'-P energy: -59.480 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -69.829 flat angles P-C4'-P energy: -48.441 tors. eta vs tors. theta energy: -94.202 Dist. restrs. and SS energy: 2.919 (S_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: -934.746687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.746687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.755979 (E_RNA) where: Base-Base interactions energy: -644.953 where: short stacking energy: -294.284 Base-Backbone interact. energy: -0.945 local terms energy: -289.858138 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -58.522 flat angles C4'-P-C4' energy: -65.100 flat angles P-C4'-P energy: -44.571 tors. eta vs tors. theta energy: -73.326 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: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -884.614775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.614775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.555843 (E_RNA) where: Base-Base interactions energy: -600.748 where: short stacking energy: -265.957 Base-Backbone interact. energy: -0.178 local terms energy: -284.630081 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -62.411 flat angles C4'-P-C4' energy: -63.681 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -71.909 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: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -888.335526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.335526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.068802 (E_RNA) where: Base-Base interactions energy: -606.734 where: short stacking energy: -274.768 Base-Backbone interact. energy: -0.577 local terms energy: -281.757991 where: bonds (distance) C4'-P energy: -60.815 bonds (distance) P-C4' energy: -58.187 flat angles C4'-P-C4' energy: -57.859 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -71.162 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: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -825.581878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.581878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.249974 (E_RNA) where: Base-Base interactions energy: -547.709 where: short stacking energy: -238.760 Base-Backbone interact. energy: -0.941 local terms energy: -277.600629 where: bonds (distance) C4'-P energy: -55.982 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -67.608 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -66.666 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -767.813621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.813621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.107849 (E_RNA) where: Base-Base interactions energy: -523.778 where: short stacking energy: -215.514 Base-Backbone interact. energy: -1.475 local terms energy: -243.855094 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -66.679 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -53.453 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: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -759.283607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.283607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.264705 (E_RNA) where: Base-Base interactions energy: -524.286 where: short stacking energy: -227.899 Base-Backbone interact. energy: 0.393 local terms energy: -236.371284 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -57.760 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: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1119.845898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.845898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.866384 (E_RNA) where: Base-Base interactions energy: -765.769 where: short stacking energy: -321.147 Base-Backbone interact. energy: -2.605 local terms energy: -352.492143 where: bonds (distance) C4'-P energy: -66.816 bonds (distance) P-C4' energy: -74.796 flat angles C4'-P-C4' energy: -68.001 flat angles P-C4'-P energy: -46.207 tors. eta vs tors. theta energy: -96.673 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: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1107.301063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.301063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.590015 (E_RNA) where: Base-Base interactions energy: -756.132 where: short stacking energy: -332.668 Base-Backbone interact. energy: -1.208 local terms energy: -350.249924 where: bonds (distance) C4'-P energy: -62.462 bonds (distance) P-C4' energy: -70.960 flat angles C4'-P-C4' energy: -72.249 flat angles P-C4'-P energy: -46.800 tors. eta vs tors. theta energy: -97.780 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: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1039.293000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.293000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.253060 (E_RNA) where: Base-Base interactions energy: -692.454 where: short stacking energy: -302.852 Base-Backbone interact. energy: -2.514 local terms energy: -345.285227 where: bonds (distance) C4'-P energy: -70.160 bonds (distance) P-C4' energy: -65.205 flat angles C4'-P-C4' energy: -67.427 flat angles P-C4'-P energy: -49.212 tors. eta vs tors. theta energy: -93.281 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: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -994.299399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.299399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.488628 (E_RNA) where: Base-Base interactions energy: -680.060 where: short stacking energy: -301.013 Base-Backbone interact. energy: -1.997 local terms energy: -312.431846 where: bonds (distance) C4'-P energy: -53.561 bonds (distance) P-C4' energy: -60.255 flat angles C4'-P-C4' energy: -65.404 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -93.892 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: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -902.715382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.715382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.995505 (E_RNA) where: Base-Base interactions energy: -616.207 where: short stacking energy: -245.679 Base-Backbone interact. energy: -1.395 local terms energy: -286.392671 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -57.171 flat angles C4'-P-C4' energy: -72.699 flat angles P-C4'-P energy: -42.301 tors. eta vs tors. theta energy: -68.379 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: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -876.333119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.333119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.894302 (E_RNA) where: Base-Base interactions energy: -602.702 where: short stacking energy: -254.235 Base-Backbone interact. energy: -2.080 local terms energy: -273.112193 where: bonds (distance) C4'-P energy: -60.771 bonds (distance) P-C4' energy: -57.066 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -66.311 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: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -870.740015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.740015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.573140 (E_RNA) where: Base-Base interactions energy: -591.644 where: short stacking energy: -262.951 Base-Backbone interact. energy: -0.043 local terms energy: -281.885772 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -56.173 flat angles C4'-P-C4' energy: -69.861 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -66.716 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: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -834.721700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.721700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.449751 (E_RNA) where: Base-Base interactions energy: -554.389 where: short stacking energy: -225.321 Base-Backbone interact. energy: -0.101 local terms energy: -280.959179 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -60.865 flat angles C4'-P-C4' energy: -73.873 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -61.829 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: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -777.513040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.513040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.777592 (E_RNA) where: Base-Base interactions energy: -524.359 where: short stacking energy: -219.564 Base-Backbone interact. energy: -1.068 local terms energy: -255.351079 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -61.492 flat angles P-C4'-P energy: -46.011 tors. eta vs tors. theta energy: -63.629 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -746.588575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.588575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.818754 (E_RNA) where: Base-Base interactions energy: -505.687 where: short stacking energy: -215.895 Base-Backbone interact. energy: -0.576 local terms energy: -241.555231 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -57.452 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -53.694 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1126.660218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.660218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.344304 (E_RNA) where: Base-Base interactions energy: -776.299 where: short stacking energy: -330.749 Base-Backbone interact. energy: -1.248 local terms energy: -349.797101 where: bonds (distance) C4'-P energy: -61.162 bonds (distance) P-C4' energy: -63.723 flat angles C4'-P-C4' energy: -77.395 flat angles P-C4'-P energy: -48.406 tors. eta vs tors. theta energy: -99.112 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: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1091.032966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.032966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.791691 (E_RNA) where: Base-Base interactions energy: -740.062 where: short stacking energy: -313.535 Base-Backbone interact. energy: -0.342 local terms energy: -351.387788 where: bonds (distance) C4'-P energy: -60.991 bonds (distance) P-C4' energy: -67.398 flat angles C4'-P-C4' energy: -71.764 flat angles P-C4'-P energy: -51.668 tors. eta vs tors. theta energy: -99.567 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: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1027.634506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.634506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.601738 (E_RNA) where: Base-Base interactions energy: -692.611 where: short stacking energy: -305.499 Base-Backbone interact. energy: -2.508 local terms energy: -333.482906 where: bonds (distance) C4'-P energy: -64.410 bonds (distance) P-C4' energy: -61.649 flat angles C4'-P-C4' energy: -67.607 flat angles P-C4'-P energy: -44.294 tors. eta vs tors. theta energy: -95.522 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: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -967.227414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.227414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.824115 (E_RNA) where: Base-Base interactions energy: -656.765 where: short stacking energy: -301.264 Base-Backbone interact. energy: -0.208 local terms energy: -310.850888 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -58.918 flat angles C4'-P-C4' energy: -69.312 flat angles P-C4'-P energy: -49.910 tors. eta vs tors. theta energy: -78.734 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: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -954.268734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.268734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.061147 (E_RNA) where: Base-Base interactions energy: -644.737 where: short stacking energy: -281.242 Base-Backbone interact. energy: 1.391 local terms energy: -311.714926 where: bonds (distance) C4'-P energy: -62.992 bonds (distance) P-C4' energy: -55.161 flat angles C4'-P-C4' energy: -63.711 flat angles P-C4'-P energy: -48.321 tors. eta vs tors. theta energy: -81.530 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: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -892.794420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.794420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.151196 (E_RNA) where: Base-Base interactions energy: -589.500 where: short stacking energy: -242.926 Base-Backbone interact. energy: -1.033 local terms energy: -302.618736 where: bonds (distance) C4'-P energy: -62.234 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -68.262 flat angles P-C4'-P energy: -44.851 tors. eta vs tors. theta energy: -75.693 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -838.422762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.422762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.783973 (E_RNA) where: Base-Base interactions energy: -570.027 where: short stacking energy: -237.323 Base-Backbone interact. energy: -0.053 local terms energy: -268.704500 where: bonds (distance) C4'-P energy: -53.702 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -60.061 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -57.166 Dist. restrs. and SS energy: 0.361 (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: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -847.700337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.700337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.248756 (E_RNA) where: Base-Base interactions energy: -576.356 where: short stacking energy: -246.590 Base-Backbone interact. energy: 3.162 local terms energy: -275.054980 where: bonds (distance) C4'-P energy: -51.551 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -60.202 flat angles P-C4'-P energy: -42.013 tors. eta vs tors. theta energy: -66.222 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: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -773.034654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.034654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.094486 (E_RNA) where: Base-Base interactions energy: -517.589 where: short stacking energy: -207.616 Base-Backbone interact. energy: 1.234 local terms energy: -257.739480 where: bonds (distance) C4'-P energy: -52.972 bonds (distance) P-C4' energy: -56.902 flat angles C4'-P-C4' energy: -58.364 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -52.262 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: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -755.529886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.529886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.349175 (E_RNA) where: Base-Base interactions energy: -520.780 where: short stacking energy: -225.126 Base-Backbone interact. energy: 2.100 local terms energy: -237.669649 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -54.067 flat angles C4'-P-C4' energy: -54.628 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.819 (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: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1123.765248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.765248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.232589 (E_RNA) where: Base-Base interactions energy: -773.494 where: short stacking energy: -313.124 Base-Backbone interact. energy: -2.041 local terms energy: -348.697422 where: bonds (distance) C4'-P energy: -67.660 bonds (distance) P-C4' energy: -65.552 flat angles C4'-P-C4' energy: -70.210 flat angles P-C4'-P energy: -51.647 tors. eta vs tors. theta energy: -93.629 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: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1103.825324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.825324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.888642 (E_RNA) where: Base-Base interactions energy: -763.825 where: short stacking energy: -325.375 Base-Backbone interact. energy: -0.395 local terms energy: -340.669535 where: bonds (distance) C4'-P energy: -61.143 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -75.685 flat angles P-C4'-P energy: -50.379 tors. eta vs tors. theta energy: -102.437 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: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1023.982313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.982313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.820813 (E_RNA) where: Base-Base interactions energy: -689.895 where: short stacking energy: -311.257 Base-Backbone interact. energy: -0.093 local terms energy: -334.832689 where: bonds (distance) C4'-P energy: -65.359 bonds (distance) P-C4' energy: -64.344 flat angles C4'-P-C4' energy: -70.689 flat angles P-C4'-P energy: -45.778 tors. eta vs tors. theta energy: -88.663 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: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -985.662873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.662873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.784982 (E_RNA) where: Base-Base interactions energy: -683.592 where: short stacking energy: -299.064 Base-Backbone interact. energy: -1.231 local terms energy: -301.961927 where: bonds (distance) C4'-P energy: -55.827 bonds (distance) P-C4' energy: -60.987 flat angles C4'-P-C4' energy: -60.997 flat angles P-C4'-P energy: -45.179 tors. eta vs tors. theta energy: -78.972 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: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -983.580631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.580631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.166386 (E_RNA) where: Base-Base interactions energy: -684.595 where: short stacking energy: -289.019 Base-Backbone interact. energy: -3.377 local terms energy: -296.193737 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -67.072 flat angles P-C4'-P energy: -45.044 tors. eta vs tors. theta energy: -81.437 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: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -865.477642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.477642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.995439 (E_RNA) where: Base-Base interactions energy: -580.723 where: short stacking energy: -256.973 Base-Backbone interact. energy: -0.683 local terms energy: -285.590319 where: bonds (distance) C4'-P energy: -56.784 bonds (distance) P-C4' energy: -59.693 flat angles C4'-P-C4' energy: -58.513 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: -73.647 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: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -851.894973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.894973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.771802 (E_RNA) where: Base-Base interactions energy: -582.329 where: short stacking energy: -228.670 Base-Backbone interact. energy: 0.398 local terms energy: -270.841056 where: bonds (distance) C4'-P energy: -61.594 bonds (distance) P-C4' energy: -56.364 flat angles C4'-P-C4' energy: -60.836 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -61.663 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. 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: -827.452346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.452346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.277582 (E_RNA) where: Base-Base interactions energy: -559.794 where: short stacking energy: -241.315 Base-Backbone interact. energy: 2.356 local terms energy: -271.839509 where: bonds (distance) C4'-P energy: -54.496 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -68.270 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -59.307 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. 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: -771.784121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.784121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.042521 (E_RNA) where: Base-Base interactions energy: -524.907 where: short stacking energy: -220.641 Base-Backbone interact. energy: 1.301 local terms energy: -249.436012 where: bonds (distance) C4'-P energy: -54.582 bonds (distance) P-C4' energy: -61.730 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -54.303 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: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -743.996155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.996155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.498137 (E_RNA) where: Base-Base interactions energy: -481.674 where: short stacking energy: -205.385 Base-Backbone interact. energy: -1.433 local terms energy: -262.390767 where: bonds (distance) C4'-P energy: -61.113 bonds (distance) P-C4' energy: -59.993 flat angles C4'-P-C4' energy: -59.264 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -52.494 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: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1137.816908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.816908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.800724 (E_RNA) where: Base-Base interactions energy: -797.508 where: short stacking energy: -340.186 Base-Backbone interact. energy: -3.945 local terms energy: -337.347496 where: bonds (distance) C4'-P energy: -57.595 bonds (distance) P-C4' energy: -62.023 flat angles C4'-P-C4' energy: -67.245 flat angles P-C4'-P energy: -52.367 tors. eta vs tors. theta energy: -98.118 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: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1087.397935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.397935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.331965 (E_RNA) where: Base-Base interactions energy: -762.669 where: short stacking energy: -328.614 Base-Backbone interact. energy: 0.622 local terms energy: -326.285005 where: bonds (distance) C4'-P energy: -56.214 bonds (distance) P-C4' energy: -64.653 flat angles C4'-P-C4' energy: -64.912 flat angles P-C4'-P energy: -47.094 tors. eta vs tors. theta energy: -93.412 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: 241 Temperature: 1.000000 Total energy: -1032.122156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.122156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.475344 (E_RNA) where: Base-Base interactions energy: -705.610 where: short stacking energy: -286.090 Base-Backbone interact. energy: -0.626 local terms energy: -327.239159 where: bonds (distance) C4'-P energy: -52.948 bonds (distance) P-C4' energy: -69.211 flat angles C4'-P-C4' energy: -73.238 flat angles P-C4'-P energy: -43.722 tors. eta vs tors. theta energy: -88.119 Dist. restrs. and SS energy: 1.353 (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: 241 Temperature: 1.050000 Total energy: -1018.186922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.186922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.761053 (E_RNA) where: Base-Base interactions energy: -706.316 where: short stacking energy: -308.328 Base-Backbone interact. energy: -0.877 local terms energy: -311.568005 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -55.799 flat angles C4'-P-C4' energy: -69.576 flat angles P-C4'-P energy: -42.441 tors. eta vs tors. theta energy: -91.377 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: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -949.987894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.987894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.937054 (E_RNA) where: Base-Base interactions energy: -655.904 where: short stacking energy: -287.633 Base-Backbone interact. energy: -2.430 local terms energy: -292.602648 where: bonds (distance) C4'-P energy: -57.311 bonds (distance) P-C4' energy: -56.626 flat angles C4'-P-C4' energy: -64.952 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -79.714 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: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -892.747606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.747606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.608307 (E_RNA) where: Base-Base interactions energy: -605.356 where: short stacking energy: -267.043 Base-Backbone interact. energy: 0.428 local terms energy: -288.680533 where: bonds (distance) C4'-P energy: -59.679 bonds (distance) P-C4' energy: -58.462 flat angles C4'-P-C4' energy: -61.123 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -76.595 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: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -876.116099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.116099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.592426 (E_RNA) where: Base-Base interactions energy: -599.205 where: short stacking energy: -270.245 Base-Backbone interact. energy: -1.083 local terms energy: -277.304375 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -57.150 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -82.207 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: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -817.558398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.558398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.780921 (E_RNA) where: Base-Base interactions energy: -536.988 where: short stacking energy: -225.848 Base-Backbone interact. energy: -0.510 local terms energy: -281.282306 where: bonds (distance) C4'-P energy: -58.726 bonds (distance) P-C4' energy: -64.000 flat angles C4'-P-C4' energy: -60.935 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -58.233 Dist. restrs. and SS energy: 1.223 (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: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -786.649990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.649990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.110091 (E_RNA) where: Base-Base interactions energy: -541.971 where: short stacking energy: -230.759 Base-Backbone interact. energy: -1.076 local terms energy: -244.063317 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -61.703 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -62.228 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: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -769.155070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.155070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.646311 (E_RNA) where: Base-Base interactions energy: -528.519 where: short stacking energy: -230.761 Base-Backbone interact. energy: -0.447 local terms energy: -240.680400 where: bonds (distance) C4'-P energy: -56.711 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -57.095 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -49.791 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: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1118.375189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.375189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.250216 (E_RNA) where: Base-Base interactions energy: -772.419 where: short stacking energy: -324.681 Base-Backbone interact. energy: -2.838 local terms energy: -343.993736 where: bonds (distance) C4'-P energy: -63.687 bonds (distance) P-C4' energy: -64.438 flat angles C4'-P-C4' energy: -68.340 flat angles P-C4'-P energy: -49.621 tors. eta vs tors. theta energy: -97.908 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1099.162531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.162531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.781626 (E_RNA) where: Base-Base interactions energy: -746.526 where: short stacking energy: -341.451 Base-Backbone interact. energy: -3.156 local terms energy: -350.099804 where: bonds (distance) C4'-P energy: -59.969 bonds (distance) P-C4' energy: -62.166 flat angles C4'-P-C4' energy: -71.647 flat angles P-C4'-P energy: -50.131 tors. eta vs tors. theta energy: -106.187 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: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1049.563134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.563134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.220427 (E_RNA) where: Base-Base interactions energy: -717.864 where: short stacking energy: -324.298 Base-Backbone interact. energy: -0.956 local terms energy: -331.400260 where: bonds (distance) C4'-P energy: -64.892 bonds (distance) P-C4' energy: -62.192 flat angles C4'-P-C4' energy: -66.422 flat angles P-C4'-P energy: -42.319 tors. eta vs tors. theta energy: -95.575 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: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1002.422297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.422297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.758626 (E_RNA) where: Base-Base interactions energy: -682.070 where: short stacking energy: -290.420 Base-Backbone interact. energy: -1.207 local terms energy: -320.481611 where: bonds (distance) C4'-P energy: -67.555 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -67.358 flat angles P-C4'-P energy: -52.488 tors. eta vs tors. theta energy: -90.211 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: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -931.798611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.798611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.797969 (E_RNA) where: Base-Base interactions energy: -632.484 where: short stacking energy: -281.938 Base-Backbone interact. energy: -1.526 local terms energy: -299.788136 where: bonds (distance) C4'-P energy: -50.716 bonds (distance) P-C4' energy: -57.089 flat angles C4'-P-C4' energy: -60.103 flat angles P-C4'-P energy: -46.329 tors. eta vs tors. theta energy: -85.552 Dist. restrs. and SS energy: 1.999 (S_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: 242 Temperature: 1.150000 Total energy: -879.858774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.858774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.306181 (E_RNA) where: Base-Base interactions energy: -617.972 where: short stacking energy: -263.050 Base-Backbone interact. energy: -0.613 local terms energy: -261.721461 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -53.801 flat angles C4'-P-C4' energy: -57.555 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -72.496 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: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -894.161788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.161788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.118541 (E_RNA) where: Base-Base interactions energy: -598.555 where: short stacking energy: -272.676 Base-Backbone interact. energy: -1.459 local terms energy: -298.103997 where: bonds (distance) C4'-P energy: -59.327 bonds (distance) P-C4' energy: -59.155 flat angles C4'-P-C4' energy: -64.206 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -76.644 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: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -808.554558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.554558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.101936 (E_RNA) where: Base-Base interactions energy: -548.459 where: short stacking energy: -223.846 Base-Backbone interact. energy: -3.233 local terms energy: -257.409768 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -61.898 flat angles C4'-P-C4' energy: -53.615 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -59.073 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: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -780.953918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.953918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.252939 (E_RNA) where: Base-Base interactions energy: -516.496 where: short stacking energy: -231.657 Base-Backbone interact. energy: 1.903 local terms energy: -266.660012 where: bonds (distance) C4'-P energy: -56.826 bonds (distance) P-C4' energy: -52.855 flat angles C4'-P-C4' energy: -68.333 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -58.291 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: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -749.118226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.118226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.486227 (E_RNA) where: Base-Base interactions energy: -517.727 where: short stacking energy: -231.975 Base-Backbone interact. energy: 0.285 local terms energy: -236.043906 where: bonds (distance) C4'-P energy: -56.020 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -59.460 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -55.388 Dist. restrs. and SS energy: 4.368 (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: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1134.435489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.435489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.623030 (E_RNA) where: Base-Base interactions energy: -770.813 where: short stacking energy: -323.257 Base-Backbone interact. energy: -1.025 local terms energy: -363.785252 where: bonds (distance) C4'-P energy: -70.448 bonds (distance) P-C4' energy: -69.878 flat angles C4'-P-C4' energy: -72.137 flat angles P-C4'-P energy: -50.043 tors. eta vs tors. theta energy: -101.279 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: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1083.509463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.509463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.198550 (E_RNA) where: Base-Base interactions energy: -737.721 where: short stacking energy: -312.181 Base-Backbone interact. energy: 0.848 local terms energy: -348.325776 where: bonds (distance) C4'-P energy: -69.589 bonds (distance) P-C4' energy: -64.231 flat angles C4'-P-C4' energy: -67.817 flat angles P-C4'-P energy: -47.851 tors. eta vs tors. theta energy: -98.839 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: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1027.860394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.860394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.503237 (E_RNA) where: Base-Base interactions energy: -711.558 where: short stacking energy: -307.584 Base-Backbone interact. energy: -0.823 local terms energy: -316.122012 where: bonds (distance) C4'-P energy: -56.609 bonds (distance) P-C4' energy: -62.771 flat angles C4'-P-C4' energy: -65.678 flat angles P-C4'-P energy: -48.587 tors. eta vs tors. theta energy: -82.477 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: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1017.561655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.561655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.640928 (E_RNA) where: Base-Base interactions energy: -707.037 where: short stacking energy: -301.761 Base-Backbone interact. energy: -1.720 local terms energy: -309.884029 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -61.423 flat angles C4'-P-C4' energy: -67.439 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -91.553 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: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -928.454340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.454340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.645535 (E_RNA) where: Base-Base interactions energy: -647.295 where: short stacking energy: -271.810 Base-Backbone interact. energy: 1.887 local terms energy: -284.237461 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -55.776 flat angles C4'-P-C4' energy: -65.963 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -71.660 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: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -918.180512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.180512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.806666 (E_RNA) where: Base-Base interactions energy: -614.383 where: short stacking energy: -269.674 Base-Backbone interact. energy: -0.574 local terms energy: -308.850354 where: bonds (distance) C4'-P energy: -62.942 bonds (distance) P-C4' energy: -63.138 flat angles C4'-P-C4' energy: -64.132 flat angles P-C4'-P energy: -40.350 tors. eta vs tors. theta energy: -78.289 Dist. restrs. and SS energy: 5.626 (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: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -843.889632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.889632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.541898 (E_RNA) where: Base-Base interactions energy: -558.308 where: short stacking energy: -254.043 Base-Backbone interact. energy: -0.639 local terms energy: -285.595176 where: bonds (distance) C4'-P energy: -60.405 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -62.420 flat angles P-C4'-P energy: -44.196 tors. eta vs tors. theta energy: -67.153 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -831.798986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.798986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.978456 (E_RNA) where: Base-Base interactions energy: -558.706 where: short stacking energy: -250.466 Base-Backbone interact. energy: -0.816 local terms energy: -273.456678 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -62.058 flat angles C4'-P-C4' energy: -61.628 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -68.620 Dist. restrs. and SS energy: 1.179 (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: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -822.522753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.522753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.894938 (E_RNA) where: Base-Base interactions energy: -555.230 where: short stacking energy: -222.860 Base-Backbone interact. energy: -0.412 local terms energy: -268.253038 where: bonds (distance) C4'-P energy: -57.818 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -63.370 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -60.119 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: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -748.601275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.601275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.250249 (E_RNA) where: Base-Base interactions energy: -511.546 where: short stacking energy: -200.199 Base-Backbone interact. energy: -0.825 local terms energy: -237.878546 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -60.027 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: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1104.173501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.173501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.017264 (E_RNA) where: Base-Base interactions energy: -751.487 where: short stacking energy: -324.804 Base-Backbone interact. energy: -2.621 local terms energy: -350.909165 where: bonds (distance) C4'-P energy: -61.191 bonds (distance) P-C4' energy: -74.722 flat angles C4'-P-C4' energy: -73.404 flat angles P-C4'-P energy: -48.979 tors. eta vs tors. theta energy: -92.613 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: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1104.451591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.451591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.876440 (E_RNA) where: Base-Base interactions energy: -765.839 where: short stacking energy: -325.731 Base-Backbone interact. energy: -0.916 local terms energy: -338.121186 where: bonds (distance) C4'-P energy: -64.208 bonds (distance) P-C4' energy: -64.007 flat angles C4'-P-C4' energy: -65.064 flat angles P-C4'-P energy: -47.777 tors. eta vs tors. theta energy: -97.065 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: 244 Temperature: 1.000000 Total energy: -1038.200223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.200223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.102895 (E_RNA) where: Base-Base interactions energy: -708.147 where: short stacking energy: -298.547 Base-Backbone interact. energy: -1.296 local terms energy: -329.659794 where: bonds (distance) C4'-P energy: -63.892 bonds (distance) P-C4' energy: -64.225 flat angles C4'-P-C4' energy: -69.192 flat angles P-C4'-P energy: -39.807 tors. eta vs tors. theta energy: -92.545 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: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1008.143646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.143646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.874221 (E_RNA) where: Base-Base interactions energy: -705.091 where: short stacking energy: -296.939 Base-Backbone interact. energy: -0.469 local terms energy: -303.313881 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -70.276 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -84.184 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: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -947.558703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.558703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.195360 (E_RNA) where: Base-Base interactions energy: -644.338 where: short stacking energy: -284.983 Base-Backbone interact. energy: -1.690 local terms energy: -302.167744 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -59.393 flat angles C4'-P-C4' energy: -65.552 flat angles P-C4'-P energy: -43.989 tors. eta vs tors. theta energy: -83.374 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: 244 Temperature: 1.150000 Total energy: -887.256675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.256675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.327764 (E_RNA) where: Base-Base interactions energy: -601.150 where: short stacking energy: -260.542 Base-Backbone interact. energy: -0.666 local terms energy: -288.511451 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -62.838 flat angles C4'-P-C4' energy: -65.942 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -72.966 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -856.883311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.883311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.656887 (E_RNA) where: Base-Base interactions energy: -570.931 where: short stacking energy: -264.484 Base-Backbone interact. energy: 0.169 local terms energy: -287.894341 where: bonds (distance) C4'-P energy: -58.678 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -62.494 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -74.948 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: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -846.509766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.509766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.785279 (E_RNA) where: Base-Base interactions energy: -576.443 where: short stacking energy: -242.049 Base-Backbone interact. energy: 1.088 local terms energy: -272.430767 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -54.733 flat angles C4'-P-C4' energy: -60.114 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -68.177 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: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -801.003496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.003496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.413950 (E_RNA) where: Base-Base interactions energy: -556.372 where: short stacking energy: -230.377 Base-Backbone interact. energy: 0.832 local terms energy: -245.873818 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -60.189 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: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -723.850496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.850496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.294647 (E_RNA) where: Base-Base interactions energy: -501.765 where: short stacking energy: -204.629 Base-Backbone interact. energy: -1.803 local terms energy: -221.726332 where: bonds (distance) C4'-P energy: -53.235 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -58.756 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 1.444 (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: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1109.047405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.047405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.059869 (E_RNA) where: Base-Base interactions energy: -747.801 where: short stacking energy: -337.283 Base-Backbone interact. energy: 2.432 local terms energy: -364.691008 where: bonds (distance) C4'-P energy: -68.142 bonds (distance) P-C4' energy: -68.476 flat angles C4'-P-C4' energy: -76.142 flat angles P-C4'-P energy: -48.368 tors. eta vs tors. theta energy: -103.563 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: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1109.775059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.775059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.196707 (E_RNA) where: Base-Base interactions energy: -765.296 where: short stacking energy: -332.033 Base-Backbone interact. energy: -1.086 local terms energy: -343.814895 where: bonds (distance) C4'-P energy: -62.158 bonds (distance) P-C4' energy: -65.711 flat angles C4'-P-C4' energy: -70.759 flat angles P-C4'-P energy: -48.272 tors. eta vs tors. theta energy: -96.915 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: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1016.580362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.580362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.000597 (E_RNA) where: Base-Base interactions energy: -688.654 where: short stacking energy: -294.205 Base-Backbone interact. energy: -1.517 local terms energy: -326.829955 where: bonds (distance) C4'-P energy: -60.904 bonds (distance) P-C4' energy: -66.105 flat angles C4'-P-C4' energy: -68.798 flat angles P-C4'-P energy: -46.207 tors. eta vs tors. theta energy: -84.815 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: 245 Temperature: 1.050000 Total energy: -991.533098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.533098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.001685 (E_RNA) where: Base-Base interactions energy: -664.992 where: short stacking energy: -292.202 Base-Backbone interact. energy: -0.313 local terms energy: -326.697547 where: bonds (distance) C4'-P energy: -59.327 bonds (distance) P-C4' energy: -62.392 flat angles C4'-P-C4' energy: -74.007 flat angles P-C4'-P energy: -43.076 tors. eta vs tors. theta energy: -87.896 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: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -951.312994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.312994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.315669 (E_RNA) where: Base-Base interactions energy: -668.596 where: short stacking energy: -276.344 Base-Backbone interact. energy: 0.160 local terms energy: -284.879834 where: bonds (distance) C4'-P energy: -56.749 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -62.977 flat angles P-C4'-P energy: -43.871 tors. eta vs tors. theta energy: -71.057 Dist. restrs. and SS energy: 2.003 (S_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: 245 Temperature: 1.150000 Total energy: -890.740132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.740132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.053860 (E_RNA) where: Base-Base interactions energy: -603.467 where: short stacking energy: -261.846 Base-Backbone interact. energy: -0.040 local terms energy: -291.546913 where: bonds (distance) C4'-P energy: -61.048 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -67.541 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -71.907 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -840.875984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.875984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.427878 (E_RNA) where: Base-Base interactions energy: -559.789 where: short stacking energy: -240.342 Base-Backbone interact. energy: 1.937 local terms energy: -283.575898 where: bonds (distance) C4'-P energy: -50.982 bonds (distance) P-C4' energy: -60.210 flat angles C4'-P-C4' energy: -61.956 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -69.202 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: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -814.545807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.545807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.368887 (E_RNA) where: Base-Base interactions energy: -567.086 where: short stacking energy: -244.960 Base-Backbone interact. energy: -1.074 local terms energy: -247.208530 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -53.582 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -56.164 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -779.191453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.191453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.553726 (E_RNA) where: Base-Base interactions energy: -534.948 where: short stacking energy: -225.563 Base-Backbone interact. energy: -2.616 local terms energy: -242.989100 where: bonds (distance) C4'-P energy: -53.082 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -65.539 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -46.152 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: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -749.676643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.676643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.066020 (E_RNA) where: Base-Base interactions energy: -521.934 where: short stacking energy: -228.356 Base-Backbone interact. energy: -0.238 local terms energy: -230.894719 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -59.422 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -51.778 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: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1091.995887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.995887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.570098 (E_RNA) where: Base-Base interactions energy: -742.439 where: short stacking energy: -318.231 Base-Backbone interact. energy: -1.543 local terms energy: -349.588011 where: bonds (distance) C4'-P energy: -62.720 bonds (distance) P-C4' energy: -61.248 flat angles C4'-P-C4' energy: -73.138 flat angles P-C4'-P energy: -48.898 tors. eta vs tors. theta energy: -103.584 Dist. restrs. and SS energy: 1.574 (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: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1079.982547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.982547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.856865 (E_RNA) where: Base-Base interactions energy: -744.265 where: short stacking energy: -327.320 Base-Backbone interact. energy: -1.221 local terms energy: -335.371176 where: bonds (distance) C4'-P energy: -61.996 bonds (distance) P-C4' energy: -69.380 flat angles C4'-P-C4' energy: -67.431 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -98.673 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: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1033.759689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.759689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.214150 (E_RNA) where: Base-Base interactions energy: -692.424 where: short stacking energy: -305.829 Base-Backbone interact. energy: 0.307 local terms energy: -342.097389 where: bonds (distance) C4'-P energy: -66.017 bonds (distance) P-C4' energy: -68.330 flat angles C4'-P-C4' energy: -71.005 flat angles P-C4'-P energy: -49.317 tors. eta vs tors. theta energy: -87.428 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: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -972.846637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.846637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.028927 (E_RNA) where: Base-Base interactions energy: -649.994 where: short stacking energy: -289.561 Base-Backbone interact. energy: -1.742 local terms energy: -322.293326 where: bonds (distance) C4'-P energy: -59.044 bonds (distance) P-C4' energy: -58.222 flat angles C4'-P-C4' energy: -68.825 flat angles P-C4'-P energy: -52.586 tors. eta vs tors. theta energy: -83.615 Dist. restrs. and SS energy: 1.182 (S_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: 246 Temperature: 1.100000 Total energy: -916.546854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.546854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.247502 (E_RNA) where: Base-Base interactions energy: -618.986 where: short stacking energy: -279.489 Base-Backbone interact. energy: 4.296 local terms energy: -302.557730 where: bonds (distance) C4'-P energy: -61.265 bonds (distance) P-C4' energy: -61.644 flat angles C4'-P-C4' energy: -58.693 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -79.791 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: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -926.777305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.777305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.814886 (E_RNA) where: Base-Base interactions energy: -628.184 where: short stacking energy: -282.928 Base-Backbone interact. energy: -0.815 local terms energy: -298.816049 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -63.730 flat angles C4'-P-C4' energy: -63.769 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -79.993 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: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -849.663612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.663612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.336720 (E_RNA) where: Base-Base interactions energy: -566.277 where: short stacking energy: -235.665 Base-Backbone interact. energy: -2.238 local terms energy: -283.821336 where: bonds (distance) C4'-P energy: -58.390 bonds (distance) P-C4' energy: -59.419 flat angles C4'-P-C4' energy: -59.513 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -72.383 Dist. restrs. and SS energy: 2.673 (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: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -784.798888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.798888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.279778 (E_RNA) where: Base-Base interactions energy: -529.623 where: short stacking energy: -228.507 Base-Backbone interact. energy: -1.622 local terms energy: -257.034129 where: bonds (distance) C4'-P energy: -51.409 bonds (distance) P-C4' energy: -55.990 flat angles C4'-P-C4' energy: -60.027 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -56.939 Dist. restrs. and SS energy: 3.481 (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: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -784.372096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.372096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.959422 (E_RNA) where: Base-Base interactions energy: -548.317 where: short stacking energy: -228.695 Base-Backbone interact. energy: -0.751 local terms energy: -240.890889 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -57.049 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -59.020 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -751.173373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.173373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.704359 (E_RNA) where: Base-Base interactions energy: -504.349 where: short stacking energy: -221.268 Base-Backbone interact. energy: -2.115 local terms energy: -246.241176 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -54.955 flat angles C4'-P-C4' energy: -64.678 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -48.169 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: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1100.032917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.032917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.017080 (E_RNA) where: Base-Base interactions energy: -746.304 where: short stacking energy: -333.588 Base-Backbone interact. energy: -0.288 local terms energy: -354.425137 where: bonds (distance) C4'-P energy: -62.914 bonds (distance) P-C4' energy: -64.177 flat angles C4'-P-C4' energy: -74.459 flat angles P-C4'-P energy: -55.673 tors. eta vs tors. theta energy: -97.203 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: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1099.533622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.533622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.232753 (E_RNA) where: Base-Base interactions energy: -755.937 where: short stacking energy: -331.911 Base-Backbone interact. energy: -2.048 local terms energy: -343.247707 where: bonds (distance) C4'-P energy: -58.880 bonds (distance) P-C4' energy: -57.653 flat angles C4'-P-C4' energy: -78.147 flat angles P-C4'-P energy: -45.620 tors. eta vs tors. theta energy: -102.947 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: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1041.685916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.685916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.234078 (E_RNA) where: Base-Base interactions energy: -718.455 where: short stacking energy: -302.091 Base-Backbone interact. energy: -0.667 local terms energy: -323.111902 where: bonds (distance) C4'-P energy: -66.407 bonds (distance) P-C4' energy: -60.597 flat angles C4'-P-C4' energy: -65.578 flat angles P-C4'-P energy: -46.662 tors. eta vs tors. theta energy: -83.868 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: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -964.777721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.777721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.828052 (E_RNA) where: Base-Base interactions energy: -674.431 where: short stacking energy: -295.400 Base-Backbone interact. energy: -0.996 local terms energy: -290.400860 where: bonds (distance) C4'-P energy: -56.521 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -60.138 flat angles P-C4'-P energy: -44.169 tors. eta vs tors. theta energy: -78.238 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: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -963.262995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.262995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.222187 (E_RNA) where: Base-Base interactions energy: -660.587 where: short stacking energy: -271.036 Base-Backbone interact. energy: 2.193 local terms energy: -305.828465 where: bonds (distance) C4'-P energy: -61.252 bonds (distance) P-C4' energy: -57.968 flat angles C4'-P-C4' energy: -60.360 flat angles P-C4'-P energy: -47.639 tors. eta vs tors. theta energy: -78.609 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: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -896.143073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.143073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.086439 (E_RNA) where: Base-Base interactions energy: -618.075 where: short stacking energy: -268.419 Base-Backbone interact. energy: -1.878 local terms energy: -277.133115 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -62.001 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -77.718 Dist. restrs. and SS energy: 0.943 (S_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: 247 Temperature: 1.200000 Total energy: -849.264120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.264120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.492519 (E_RNA) where: Base-Base interactions energy: -576.684 where: short stacking energy: -242.485 Base-Backbone interact. energy: -1.066 local terms energy: -275.742805 where: bonds (distance) C4'-P energy: -62.805 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -58.863 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -69.888 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: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -835.914182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.914182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.241107 (E_RNA) where: Base-Base interactions energy: -572.862 where: short stacking energy: -256.531 Base-Backbone interact. energy: -1.882 local terms energy: -262.497777 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -56.743 flat angles C4'-P-C4' energy: -61.231 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -64.636 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: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -783.603561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.603561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.720830 (E_RNA) where: Base-Base interactions energy: -522.431 where: short stacking energy: -227.976 Base-Backbone interact. energy: 0.010 local terms energy: -262.299563 where: bonds (distance) C4'-P energy: -56.531 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -59.517 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -58.007 Dist. restrs. and SS energy: 1.117 (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: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -750.758297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.758297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.585561 (E_RNA) where: Base-Base interactions energy: -519.277 where: short stacking energy: -215.017 Base-Backbone interact. energy: -0.894 local terms energy: -231.414740 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -52.071 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: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1105.020231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.020231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.922422 (E_RNA) where: Base-Base interactions energy: -758.606 where: short stacking energy: -327.277 Base-Backbone interact. energy: -1.639 local terms energy: -345.677985 where: bonds (distance) C4'-P energy: -62.297 bonds (distance) P-C4' energy: -65.042 flat angles C4'-P-C4' energy: -68.002 flat angles P-C4'-P energy: -48.088 tors. eta vs tors. theta energy: -102.249 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: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1071.975625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.975625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.343219 (E_RNA) where: Base-Base interactions energy: -711.698 where: short stacking energy: -334.112 Base-Backbone interact. energy: -0.380 local terms energy: -361.265286 where: bonds (distance) C4'-P energy: -63.665 bonds (distance) P-C4' energy: -61.663 flat angles C4'-P-C4' energy: -78.613 flat angles P-C4'-P energy: -53.884 tors. eta vs tors. theta energy: -103.440 Dist. restrs. and SS energy: 1.368 (S_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: 248 Temperature: 1.000000 Total energy: -1043.056432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.056432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.848568 (E_RNA) where: Base-Base interactions energy: -710.368 where: short stacking energy: -302.408 Base-Backbone interact. energy: -2.168 local terms energy: -331.312182 where: bonds (distance) C4'-P energy: -63.835 bonds (distance) P-C4' energy: -66.174 flat angles C4'-P-C4' energy: -62.322 flat angles P-C4'-P energy: -48.547 tors. eta vs tors. theta energy: -90.434 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: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -968.157440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.157440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.621316 (E_RNA) where: Base-Base interactions energy: -642.451 where: short stacking energy: -302.490 Base-Backbone interact. energy: -0.467 local terms energy: -325.703043 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -66.060 flat angles C4'-P-C4' energy: -69.232 flat angles P-C4'-P energy: -52.803 tors. eta vs tors. theta energy: -85.493 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: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -941.232596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.232596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.640813 (E_RNA) where: Base-Base interactions energy: -638.211 where: short stacking energy: -288.853 Base-Backbone interact. energy: -0.512 local terms energy: -302.917473 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -65.563 flat angles C4'-P-C4' energy: -62.655 flat angles P-C4'-P energy: -46.205 tors. eta vs tors. theta energy: -85.733 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: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -912.273948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.273948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.842227 (E_RNA) where: Base-Base interactions energy: -627.127 where: short stacking energy: -273.527 Base-Backbone interact. energy: 0.809 local terms energy: -286.524452 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -55.004 flat angles C4'-P-C4' energy: -64.167 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -72.208 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: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -891.627488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.627488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.787352 (E_RNA) where: Base-Base interactions energy: -601.611 where: short stacking energy: -243.768 Base-Backbone interact. energy: -3.384 local terms energy: -287.792859 where: bonds (distance) C4'-P energy: -54.790 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -69.320 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -72.100 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: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -811.634242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.634242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.410573 (E_RNA) where: Base-Base interactions energy: -549.965 where: short stacking energy: -231.263 Base-Backbone interact. energy: -1.350 local terms energy: -261.095742 where: bonds (distance) C4'-P energy: -59.973 bonds (distance) P-C4' energy: -52.680 flat angles C4'-P-C4' energy: -60.008 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -58.427 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: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -767.920152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.920152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.916626 (E_RNA) where: Base-Base interactions energy: -514.263 where: short stacking energy: -215.699 Base-Backbone interact. energy: -1.009 local terms energy: -256.643918 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -57.872 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -40.343 tors. eta vs tors. theta energy: -56.917 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: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -752.154985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.154985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.784751 (E_RNA) where: Base-Base interactions energy: -506.203 where: short stacking energy: -207.752 Base-Backbone interact. energy: -0.559 local terms energy: -247.022934 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -59.482 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -42.588 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: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1117.653287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.653287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.126003 (E_RNA) where: Base-Base interactions energy: -764.866 where: short stacking energy: -326.217 Base-Backbone interact. energy: -1.523 local terms energy: -351.736968 where: bonds (distance) C4'-P energy: -61.740 bonds (distance) P-C4' energy: -59.114 flat angles C4'-P-C4' energy: -75.689 flat angles P-C4'-P energy: -50.335 tors. eta vs tors. theta energy: -104.860 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1062.812475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.812475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.549681 (E_RNA) where: Base-Base interactions energy: -715.433 where: short stacking energy: -322.228 Base-Backbone interact. energy: -0.593 local terms energy: -347.523701 where: bonds (distance) C4'-P energy: -62.014 bonds (distance) P-C4' energy: -57.992 flat angles C4'-P-C4' energy: -76.581 flat angles P-C4'-P energy: -51.755 tors. eta vs tors. theta energy: -99.182 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: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1030.380646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.380646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.404917 (E_RNA) where: Base-Base interactions energy: -722.523 where: short stacking energy: -300.516 Base-Backbone interact. energy: -0.119 local terms energy: -308.762750 where: bonds (distance) C4'-P energy: -56.744 bonds (distance) P-C4' energy: -54.165 flat angles C4'-P-C4' energy: -62.071 flat angles P-C4'-P energy: -44.267 tors. eta vs tors. theta energy: -91.516 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: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -961.494558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.494558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.487862 (E_RNA) where: Base-Base interactions energy: -643.157 where: short stacking energy: -296.180 Base-Backbone interact. energy: -0.761 local terms energy: -318.569216 where: bonds (distance) C4'-P energy: -54.724 bonds (distance) P-C4' energy: -65.528 flat angles C4'-P-C4' energy: -67.432 flat angles P-C4'-P energy: -44.935 tors. eta vs tors. theta energy: -85.950 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: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -938.475289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.475289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.186646 (E_RNA) where: Base-Base interactions energy: -624.247 where: short stacking energy: -274.960 Base-Backbone interact. energy: -1.046 local terms energy: -313.893542 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -59.051 flat angles C4'-P-C4' energy: -67.079 flat angles P-C4'-P energy: -50.707 tors. eta vs tors. theta energy: -86.173 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: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -885.592571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.592571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.665018 (E_RNA) where: Base-Base interactions energy: -608.847 where: short stacking energy: -247.047 Base-Backbone interact. energy: 0.306 local terms energy: -278.124314 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -55.136 tors. eta vs tors. theta energy: -67.377 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: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -899.700719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.700719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.298224 (E_RNA) where: Base-Base interactions energy: -595.218 where: short stacking energy: -263.221 Base-Backbone interact. energy: 0.726 local terms energy: -306.806034 where: bonds (distance) C4'-P energy: -62.027 bonds (distance) P-C4' energy: -62.284 flat angles C4'-P-C4' energy: -57.804 flat angles P-C4'-P energy: -46.514 tors. eta vs tors. theta energy: -78.177 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: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -840.012490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.012490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.619079 (E_RNA) where: Base-Base interactions energy: -595.600 where: short stacking energy: -239.907 Base-Backbone interact. energy: 1.570 local terms energy: -246.589697 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -60.228 flat angles P-C4'-P energy: -46.405 tors. eta vs tors. theta energy: -53.364 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: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -775.989582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.989582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.678087 (E_RNA) where: Base-Base interactions energy: -507.787 where: short stacking energy: -210.553 Base-Backbone interact. energy: 5.084 local terms energy: -274.975308 where: bonds (distance) C4'-P energy: -59.919 bonds (distance) P-C4' energy: -67.016 flat angles C4'-P-C4' energy: -59.452 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -58.253 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: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -787.250014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.250014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.149583 (E_RNA) where: Base-Base interactions energy: -541.724 where: short stacking energy: -233.459 Base-Backbone interact. energy: -0.056 local terms energy: -246.369947 where: bonds (distance) C4'-P energy: -52.270 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -56.059 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: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1126.751212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.751212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.097290 (E_RNA) where: Base-Base interactions energy: -758.385 where: short stacking energy: -347.521 Base-Backbone interact. energy: -2.488 local terms energy: -366.223587 where: bonds (distance) C4'-P energy: -68.076 bonds (distance) P-C4' energy: -67.853 flat angles C4'-P-C4' energy: -72.409 flat angles P-C4'-P energy: -51.878 tors. eta vs tors. theta energy: -106.007 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: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1074.829409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.829409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.246141 (E_RNA) where: Base-Base interactions energy: -730.210 where: short stacking energy: -333.124 Base-Backbone interact. energy: 0.417 local terms energy: -345.453405 where: bonds (distance) C4'-P energy: -64.841 bonds (distance) P-C4' energy: -63.915 flat angles C4'-P-C4' energy: -75.329 flat angles P-C4'-P energy: -45.856 tors. eta vs tors. theta energy: -95.512 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: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1038.099238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.099238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.365708 (E_RNA) where: Base-Base interactions energy: -697.021 where: short stacking energy: -304.411 Base-Backbone interact. energy: -0.739 local terms energy: -340.605955 where: bonds (distance) C4'-P energy: -67.672 bonds (distance) P-C4' energy: -61.901 flat angles C4'-P-C4' energy: -75.717 flat angles P-C4'-P energy: -46.820 tors. eta vs tors. theta energy: -88.496 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: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -938.171403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.171403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.207297 (E_RNA) where: Base-Base interactions energy: -647.185 where: short stacking energy: -287.927 Base-Backbone interact. energy: 1.281 local terms energy: -293.303499 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -60.260 flat angles C4'-P-C4' energy: -60.745 flat angles P-C4'-P energy: -42.397 tors. eta vs tors. theta energy: -78.344 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: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -945.761128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.761128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.616254 (E_RNA) where: Base-Base interactions energy: -642.412 where: short stacking energy: -290.512 Base-Backbone interact. energy: -0.651 local terms energy: -304.553326 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -57.986 flat angles C4'-P-C4' energy: -68.526 flat angles P-C4'-P energy: -46.815 tors. eta vs tors. theta energy: -78.958 Dist. restrs. and SS energy: 1.855 (S_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: 250 Temperature: 1.150000 Total energy: -912.308957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.308957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.151543 (E_RNA) where: Base-Base interactions energy: -615.501 where: short stacking energy: -268.802 Base-Backbone interact. energy: -1.172 local terms energy: -296.478365 where: bonds (distance) C4'-P energy: -55.240 bonds (distance) P-C4' energy: -63.135 flat angles C4'-P-C4' energy: -67.922 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -72.633 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: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -870.769870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.769870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.233130 (E_RNA) where: Base-Base interactions energy: -600.010 where: short stacking energy: -247.975 Base-Backbone interact. energy: -3.531 local terms energy: -267.691575 where: bonds (distance) C4'-P energy: -53.151 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -62.739 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -65.375 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: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -825.079441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.079441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.765695 (E_RNA) where: Base-Base interactions energy: -578.706 where: short stacking energy: -234.439 Base-Backbone interact. energy: -1.173 local terms energy: -246.886165 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -66.361 Dist. restrs. and SS energy: 1.686 (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: 250 Temperature: 1.300000 Total energy: -777.929952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.929952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.294914 (E_RNA) where: Base-Base interactions energy: -508.381 where: short stacking energy: -213.403 Base-Backbone interact. energy: -0.302 local terms energy: -269.612181 where: bonds (distance) C4'-P energy: -56.183 bonds (distance) P-C4' energy: -62.053 flat angles C4'-P-C4' energy: -58.806 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.365 (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: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -770.749085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.749085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.766212 (E_RNA) where: Base-Base interactions energy: -523.249 where: short stacking energy: -211.947 Base-Backbone interact. energy: 0.868 local terms energy: -251.385027 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -55.629 flat angles C4'-P-C4' energy: -57.548 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -56.032 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1112.270596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.270596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.287018 (E_RNA) where: Base-Base interactions energy: -772.373 where: short stacking energy: -340.149 Base-Backbone interact. energy: 0.416 local terms energy: -341.330120 where: bonds (distance) C4'-P energy: -62.672 bonds (distance) P-C4' energy: -63.935 flat angles C4'-P-C4' energy: -69.200 flat angles P-C4'-P energy: -42.957 tors. eta vs tors. theta energy: -102.566 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: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1092.306246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.306246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.922959 (E_RNA) where: Base-Base interactions energy: -734.300 where: short stacking energy: -337.476 Base-Backbone interact. energy: -0.271 local terms energy: -358.352069 where: bonds (distance) C4'-P energy: -68.174 bonds (distance) P-C4' energy: -60.679 flat angles C4'-P-C4' energy: -73.641 flat angles P-C4'-P energy: -53.570 tors. eta vs tors. theta energy: -102.287 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: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1045.536397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.536397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.265134 (E_RNA) where: Base-Base interactions energy: -729.010 where: short stacking energy: -305.986 Base-Backbone interact. energy: -1.082 local terms energy: -316.173019 where: bonds (distance) C4'-P energy: -57.169 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -71.883 flat angles P-C4'-P energy: -46.653 tors. eta vs tors. theta energy: -88.378 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: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -957.795896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.795896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.121330 (E_RNA) where: Base-Base interactions energy: -647.191 where: short stacking energy: -286.000 Base-Backbone interact. energy: -1.229 local terms energy: -309.700858 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -71.818 flat angles P-C4'-P energy: -46.799 tors. eta vs tors. theta energy: -83.406 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: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -937.817856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.817856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.847231 (E_RNA) where: Base-Base interactions energy: -637.354 where: short stacking energy: -284.661 Base-Backbone interact. energy: 0.600 local terms energy: -302.093608 where: bonds (distance) C4'-P energy: -61.374 bonds (distance) P-C4' energy: -53.921 flat angles C4'-P-C4' energy: -67.586 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -80.400 Dist. restrs. and SS energy: 1.029 (S_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: 251 Temperature: 1.150000 Total energy: -894.454172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.454172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.370759 (E_RNA) where: Base-Base interactions energy: -609.737 where: short stacking energy: -261.414 Base-Backbone interact. energy: 1.388 local terms energy: -287.020972 where: bonds (distance) C4'-P energy: -55.746 bonds (distance) P-C4' energy: -55.218 flat angles C4'-P-C4' energy: -67.854 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -69.893 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: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -839.462410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.462410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.292134 (E_RNA) where: Base-Base interactions energy: -581.757 where: short stacking energy: -251.786 Base-Backbone interact. energy: 1.180 local terms energy: -259.715012 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -59.354 flat angles C4'-P-C4' energy: -57.423 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -58.947 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: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -836.866938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.866938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.132097 (E_RNA) where: Base-Base interactions energy: -554.346 where: short stacking energy: -227.277 Base-Backbone interact. energy: -0.853 local terms energy: -282.932800 where: bonds (distance) C4'-P energy: -60.553 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -62.520 flat angles P-C4'-P energy: -48.297 tors. eta vs tors. theta energy: -60.757 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: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -777.302914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.302914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.814304 (E_RNA) where: Base-Base interactions energy: -527.937 where: short stacking energy: -215.584 Base-Backbone interact. energy: -1.000 local terms energy: -249.878049 where: bonds (distance) C4'-P energy: -54.541 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -42.593 tors. eta vs tors. theta energy: -52.659 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: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -767.438986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.438986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.421439 (E_RNA) where: Base-Base interactions energy: -543.745 where: short stacking energy: -233.693 Base-Backbone interact. energy: -1.842 local terms energy: -222.835272 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -54.656 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: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1124.301311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.301311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.502891 (E_RNA) where: Base-Base interactions energy: -768.568 where: short stacking energy: -345.387 Base-Backbone interact. energy: -1.589 local terms energy: -354.346392 where: bonds (distance) C4'-P energy: -58.311 bonds (distance) P-C4' energy: -66.929 flat angles C4'-P-C4' energy: -71.140 flat angles P-C4'-P energy: -54.325 tors. eta vs tors. theta energy: -103.642 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: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1090.765485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.765485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.293844 (E_RNA) where: Base-Base interactions energy: -744.929 where: short stacking energy: -325.284 Base-Backbone interact. energy: -1.981 local terms energy: -345.384244 where: bonds (distance) C4'-P energy: -67.341 bonds (distance) P-C4' energy: -56.006 flat angles C4'-P-C4' energy: -73.830 flat angles P-C4'-P energy: -49.018 tors. eta vs tors. theta energy: -99.190 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: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1034.342815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.342815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.547239 (E_RNA) where: Base-Base interactions energy: -700.154 where: short stacking energy: -306.924 Base-Backbone interact. energy: -0.720 local terms energy: -334.672963 where: bonds (distance) C4'-P energy: -66.672 bonds (distance) P-C4' energy: -53.827 flat angles C4'-P-C4' energy: -72.692 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -98.093 Dist. restrs. and SS energy: 1.204 (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: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -947.116364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.116364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.185934 (E_RNA) where: Base-Base interactions energy: -634.096 where: short stacking energy: -287.532 Base-Backbone interact. energy: -0.999 local terms energy: -314.090776 where: bonds (distance) C4'-P energy: -57.947 bonds (distance) P-C4' energy: -59.559 flat angles C4'-P-C4' energy: -66.827 flat angles P-C4'-P energy: -48.588 tors. eta vs tors. theta energy: -81.169 Dist. restrs. and SS energy: 2.070 (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: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -898.013144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.013144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.583196 (E_RNA) where: Base-Base interactions energy: -593.216 where: short stacking energy: -249.928 Base-Backbone interact. energy: -2.083 local terms energy: -303.284285 where: bonds (distance) C4'-P energy: -53.662 bonds (distance) P-C4' energy: -70.546 flat angles C4'-P-C4' energy: -61.176 flat angles P-C4'-P energy: -45.231 tors. eta vs tors. theta energy: -72.669 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: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -897.443343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.443343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.208706 (E_RNA) where: Base-Base interactions energy: -614.602 where: short stacking energy: -265.729 Base-Backbone interact. energy: -3.191 local terms energy: -280.415522 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -65.568 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -74.777 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: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -861.837033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.837033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.253029 (E_RNA) where: Base-Base interactions energy: -592.338 where: short stacking energy: -254.334 Base-Backbone interact. energy: 1.050 local terms energy: -271.964306 where: bonds (distance) C4'-P energy: -54.419 bonds (distance) P-C4' energy: -54.859 flat angles C4'-P-C4' energy: -61.002 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -66.055 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: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -830.373220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.373220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.366964 (E_RNA) where: Base-Base interactions energy: -566.905 where: short stacking energy: -241.026 Base-Backbone interact. energy: 3.546 local terms energy: -268.008321 where: bonds (distance) C4'-P energy: -62.116 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -63.142 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -60.530 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: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -783.169571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.169571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.717726 (E_RNA) where: Base-Base interactions energy: -514.834 where: short stacking energy: -216.179 Base-Backbone interact. energy: -2.039 local terms energy: -266.845319 where: bonds (distance) C4'-P energy: -62.203 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -57.996 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -61.359 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: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -746.301625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.301625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.653892 (E_RNA) where: Base-Base interactions energy: -501.346 where: short stacking energy: -209.454 Base-Backbone interact. energy: -0.720 local terms energy: -244.587714 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -63.968 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -51.089 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: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1143.201495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.201495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.455435 (E_RNA) where: Base-Base interactions energy: -783.890 where: short stacking energy: -339.344 Base-Backbone interact. energy: -1.085 local terms energy: -358.480186 where: bonds (distance) C4'-P energy: -63.896 bonds (distance) P-C4' energy: -65.633 flat angles C4'-P-C4' energy: -75.789 flat angles P-C4'-P energy: -50.286 tors. eta vs tors. theta energy: -102.876 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: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1089.093037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.093037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.028471 (E_RNA) where: Base-Base interactions energy: -750.783 where: short stacking energy: -308.800 Base-Backbone interact. energy: -2.191 local terms energy: -337.054613 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -55.785 flat angles C4'-P-C4' energy: -72.817 flat angles P-C4'-P energy: -43.997 tors. eta vs tors. theta energy: -96.446 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: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1038.363999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.363999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.998980 (E_RNA) where: Base-Base interactions energy: -691.095 where: short stacking energy: -295.146 Base-Backbone interact. energy: -0.195 local terms energy: -347.709138 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -62.676 flat angles C4'-P-C4' energy: -71.276 flat angles P-C4'-P energy: -55.813 tors. eta vs tors. theta energy: -98.217 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: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -945.743535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.743535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.156920 (E_RNA) where: Base-Base interactions energy: -617.984 where: short stacking energy: -279.391 Base-Backbone interact. energy: 0.232 local terms energy: -329.405076 where: bonds (distance) C4'-P energy: -57.757 bonds (distance) P-C4' energy: -69.003 flat angles C4'-P-C4' energy: -67.545 flat angles P-C4'-P energy: -46.281 tors. eta vs tors. theta energy: -88.819 Dist. restrs. and SS energy: 1.413 (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: 253 Temperature: 1.100000 Total energy: -932.855355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.855355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.505714 (E_RNA) where: Base-Base interactions energy: -641.470 where: short stacking energy: -283.302 Base-Backbone interact. energy: 2.297 local terms energy: -294.333542 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -58.527 flat angles C4'-P-C4' energy: -61.670 flat angles P-C4'-P energy: -46.847 tors. eta vs tors. theta energy: -75.910 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: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -884.853122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.853122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.219162 (E_RNA) where: Base-Base interactions energy: -586.355 where: short stacking energy: -248.652 Base-Backbone interact. energy: 0.201 local terms energy: -300.065019 where: bonds (distance) C4'-P energy: -67.540 bonds (distance) P-C4' energy: -54.539 flat angles C4'-P-C4' energy: -69.685 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -69.652 Dist. restrs. and SS energy: 1.366 (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: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -850.846472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.846472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.959137 (E_RNA) where: Base-Base interactions energy: -579.880 where: short stacking energy: -253.016 Base-Backbone interact. energy: -0.416 local terms energy: -271.662542 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -59.041 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -68.839 Dist. restrs. and SS energy: 1.113 (S_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: 253 Temperature: 1.250000 Total energy: -843.372349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.372349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.117528 (E_RNA) where: Base-Base interactions energy: -590.707 where: short stacking energy: -253.730 Base-Backbone interact. energy: -1.143 local terms energy: -252.267882 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -56.440 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -67.168 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: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -777.380615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.380615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.137751 (E_RNA) where: Base-Base interactions energy: -503.644 where: short stacking energy: -222.160 Base-Backbone interact. energy: -2.130 local terms energy: -273.363609 where: bonds (distance) C4'-P energy: -63.744 bonds (distance) P-C4' energy: -62.481 flat angles C4'-P-C4' energy: -60.659 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -55.825 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -749.712775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.712775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.752252 (E_RNA) where: Base-Base interactions energy: -501.560 where: short stacking energy: -218.223 Base-Backbone interact. energy: 0.420 local terms energy: -249.612783 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -58.734 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -58.019 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: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1138.884216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.884216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.247375 (E_RNA) where: Base-Base interactions energy: -780.102 where: short stacking energy: -336.035 Base-Backbone interact. energy: -1.417 local terms energy: -357.728752 where: bonds (distance) C4'-P energy: -71.119 bonds (distance) P-C4' energy: -60.835 flat angles C4'-P-C4' energy: -69.923 flat angles P-C4'-P energy: -55.750 tors. eta vs tors. theta energy: -100.102 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: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1076.162813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.162813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.103801 (E_RNA) where: Base-Base interactions energy: -737.251 where: short stacking energy: -312.973 Base-Backbone interact. energy: -2.711 local terms energy: -338.141608 where: bonds (distance) C4'-P energy: -65.410 bonds (distance) P-C4' energy: -60.283 flat angles C4'-P-C4' energy: -73.180 flat angles P-C4'-P energy: -47.995 tors. eta vs tors. theta energy: -91.273 Dist. restrs. and SS energy: 1.941 (S_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: 254 Temperature: 1.000000 Total energy: -1039.638425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.638425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.107589 (E_RNA) where: Base-Base interactions energy: -708.426 where: short stacking energy: -315.858 Base-Backbone interact. energy: -3.054 local terms energy: -328.627155 where: bonds (distance) C4'-P energy: -63.631 bonds (distance) P-C4' energy: -57.978 flat angles C4'-P-C4' energy: -72.158 flat angles P-C4'-P energy: -45.318 tors. eta vs tors. theta energy: -89.542 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: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -954.622039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.622039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.407652 (E_RNA) where: Base-Base interactions energy: -664.494 where: short stacking energy: -290.705 Base-Backbone interact. energy: -0.391 local terms energy: -290.522094 where: bonds (distance) C4'-P energy: -52.745 bonds (distance) P-C4' energy: -54.760 flat angles C4'-P-C4' energy: -66.079 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -74.288 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: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -967.023915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.023915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.357285 (E_RNA) where: Base-Base interactions energy: -657.034 where: short stacking energy: -282.664 Base-Backbone interact. energy: 3.364 local terms energy: -313.687088 where: bonds (distance) C4'-P energy: -62.995 bonds (distance) P-C4' energy: -63.167 flat angles C4'-P-C4' energy: -67.255 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -83.578 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: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -904.858650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.858650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.215736 (E_RNA) where: Base-Base interactions energy: -613.482 where: short stacking energy: -250.932 Base-Backbone interact. energy: 2.070 local terms energy: -294.803311 where: bonds (distance) C4'-P energy: -58.382 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -60.143 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -74.621 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: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -877.982163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.982163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.347897 (E_RNA) where: Base-Base interactions energy: -603.006 where: short stacking energy: -251.367 Base-Backbone interact. energy: -0.168 local terms energy: -276.173982 where: bonds (distance) C4'-P energy: -55.749 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -67.396 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -66.887 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -841.606114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.606114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.304911 (E_RNA) where: Base-Base interactions energy: -568.691 where: short stacking energy: -229.500 Base-Backbone interact. energy: 0.134 local terms energy: -273.747981 where: bonds (distance) C4'-P energy: -53.071 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -65.376 flat angles P-C4'-P energy: -51.756 tors. eta vs tors. theta energy: -62.213 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: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -767.054267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.054267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.888293 (E_RNA) where: Base-Base interactions energy: -538.401 where: short stacking energy: -234.298 Base-Backbone interact. energy: 3.892 local terms energy: -234.380196 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -46.929 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: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -746.321296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.321296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.471045 (E_RNA) where: Base-Base interactions energy: -496.816 where: short stacking energy: -218.031 Base-Backbone interact. energy: -1.986 local terms energy: -249.668664 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -62.842 flat angles C4'-P-C4' energy: -59.381 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -53.802 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: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1132.959565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.959565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.246396 (E_RNA) where: Base-Base interactions energy: -774.376 where: short stacking energy: -333.394 Base-Backbone interact. energy: -2.685 local terms energy: -356.184778 where: bonds (distance) C4'-P energy: -66.432 bonds (distance) P-C4' energy: -67.452 flat angles C4'-P-C4' energy: -68.359 flat angles P-C4'-P energy: -54.745 tors. eta vs tors. theta energy: -99.196 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: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1053.581410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.581410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.148229 (E_RNA) where: Base-Base interactions energy: -704.717 where: short stacking energy: -305.479 Base-Backbone interact. energy: -0.977 local terms energy: -349.454830 where: bonds (distance) C4'-P energy: -69.151 bonds (distance) P-C4' energy: -67.334 flat angles C4'-P-C4' energy: -70.578 flat angles P-C4'-P energy: -51.317 tors. eta vs tors. theta energy: -91.075 Dist. restrs. and SS energy: 1.567 (S_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: 255 Temperature: 1.000000 Total energy: -1053.481193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.481193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.480797 (E_RNA) where: Base-Base interactions energy: -713.931 where: short stacking energy: -314.962 Base-Backbone interact. energy: -0.197 local terms energy: -340.352902 where: bonds (distance) C4'-P energy: -64.973 bonds (distance) P-C4' energy: -62.594 flat angles C4'-P-C4' energy: -71.345 flat angles P-C4'-P energy: -43.561 tors. eta vs tors. theta energy: -97.880 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: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -972.397434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.397434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.113859 (E_RNA) where: Base-Base interactions energy: -648.560 where: short stacking energy: -276.907 Base-Backbone interact. energy: -0.398 local terms energy: -324.155638 where: bonds (distance) C4'-P energy: -56.184 bonds (distance) P-C4' energy: -61.632 flat angles C4'-P-C4' energy: -76.333 flat angles P-C4'-P energy: -46.084 tors. eta vs tors. theta energy: -83.922 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: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -914.248360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.248360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.929630 (E_RNA) where: Base-Base interactions energy: -607.964 where: short stacking energy: -279.752 Base-Backbone interact. energy: -0.300 local terms energy: -306.666010 where: bonds (distance) C4'-P energy: -64.264 bonds (distance) P-C4' energy: -65.254 flat angles C4'-P-C4' energy: -64.744 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -76.289 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: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -897.199589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.199589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.002260 (E_RNA) where: Base-Base interactions energy: -608.248 where: short stacking energy: -282.358 Base-Backbone interact. energy: 3.751 local terms energy: -293.504948 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -57.503 flat angles C4'-P-C4' energy: -68.915 flat angles P-C4'-P energy: -45.891 tors. eta vs tors. theta energy: -74.505 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: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -870.125705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.125705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.747378 (E_RNA) where: Base-Base interactions energy: -570.649 where: short stacking energy: -262.142 Base-Backbone interact. energy: -2.882 local terms energy: -298.215783 where: bonds (distance) C4'-P energy: -58.406 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -72.527 flat angles P-C4'-P energy: -44.399 tors. eta vs tors. theta energy: -67.817 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: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -870.629037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.629037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.699537 (E_RNA) where: Base-Base interactions energy: -602.420 where: short stacking energy: -258.566 Base-Backbone interact. energy: -0.884 local terms energy: -268.395299 where: bonds (distance) C4'-P energy: -55.196 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -45.009 tors. eta vs tors. theta energy: -68.172 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: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -765.345860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.345860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.140781 (E_RNA) where: Base-Base interactions energy: -524.533 where: short stacking energy: -231.793 Base-Backbone interact. energy: -0.285 local terms energy: -241.322569 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -54.906 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -53.604 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: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -778.869624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.869624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.484043 (E_RNA) where: Base-Base interactions energy: -512.583 where: short stacking energy: -204.302 Base-Backbone interact. energy: -0.859 local terms energy: -266.041932 where: bonds (distance) C4'-P energy: -56.516 bonds (distance) P-C4' energy: -52.038 flat angles C4'-P-C4' energy: -60.562 flat angles P-C4'-P energy: -44.711 tors. eta vs tors. theta energy: -52.215 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: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1119.421638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.421638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.997853 (E_RNA) where: Base-Base interactions energy: -765.048 where: short stacking energy: -326.859 Base-Backbone interact. energy: -1.218 local terms energy: -353.731868 where: bonds (distance) C4'-P energy: -72.994 bonds (distance) P-C4' energy: -61.699 flat angles C4'-P-C4' energy: -77.180 flat angles P-C4'-P energy: -45.141 tors. eta vs tors. theta energy: -96.718 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: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1060.066540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.066540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.237016 (E_RNA) where: Base-Base interactions energy: -718.691 where: short stacking energy: -321.355 Base-Backbone interact. energy: -2.183 local terms energy: -340.363180 where: bonds (distance) C4'-P energy: -61.904 bonds (distance) P-C4' energy: -62.587 flat angles C4'-P-C4' energy: -76.121 flat angles P-C4'-P energy: -47.323 tors. eta vs tors. theta energy: -92.428 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: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1031.165086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.165086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.702483 (E_RNA) where: Base-Base interactions energy: -705.704 where: short stacking energy: -300.437 Base-Backbone interact. energy: -1.691 local terms energy: -325.307682 where: bonds (distance) C4'-P energy: -58.629 bonds (distance) P-C4' energy: -64.188 flat angles C4'-P-C4' energy: -71.070 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -91.346 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: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -976.457902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.457902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.805814 (E_RNA) where: Base-Base interactions energy: -674.597 where: short stacking energy: -296.374 Base-Backbone interact. energy: 0.831 local terms energy: -304.040673 where: bonds (distance) C4'-P energy: -56.190 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -67.212 flat angles P-C4'-P energy: -51.634 tors. eta vs tors. theta energy: -80.496 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -917.267908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.267908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.323592 (E_RNA) where: Base-Base interactions energy: -616.980 where: short stacking energy: -270.347 Base-Backbone interact. energy: -1.609 local terms energy: -299.734875 where: bonds (distance) C4'-P energy: -63.476 bonds (distance) P-C4' energy: -60.831 flat angles C4'-P-C4' energy: -67.824 flat angles P-C4'-P energy: -40.802 tors. eta vs tors. theta energy: -66.802 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: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -902.336719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.336719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.888926 (E_RNA) where: Base-Base interactions energy: -620.456 where: short stacking energy: -258.948 Base-Backbone interact. energy: 0.151 local terms energy: -283.583935 where: bonds (distance) C4'-P energy: -57.493 bonds (distance) P-C4' energy: -55.028 flat angles C4'-P-C4' energy: -62.237 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -73.179 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: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -868.028556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.028556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.695669 (E_RNA) where: Base-Base interactions energy: -598.145 where: short stacking energy: -244.419 Base-Backbone interact. energy: 0.101 local terms energy: -270.652085 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -56.182 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -77.871 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: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -845.247793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.247793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.334388 (E_RNA) where: Base-Base interactions energy: -565.160 where: short stacking energy: -250.344 Base-Backbone interact. energy: -1.172 local terms energy: -280.002740 where: bonds (distance) C4'-P energy: -52.699 bonds (distance) P-C4' energy: -58.985 flat angles C4'-P-C4' energy: -59.364 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -74.470 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: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -776.839120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.839120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.789771 (E_RNA) where: Base-Base interactions energy: -537.587 where: short stacking energy: -222.376 Base-Backbone interact. energy: -0.315 local terms energy: -239.888176 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -57.873 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -40.409 tors. eta vs tors. theta energy: -54.452 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: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -770.320617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.320617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.720979 (E_RNA) where: Base-Base interactions energy: -537.629 where: short stacking energy: -225.831 Base-Backbone interact. energy: 1.360 local terms energy: -235.451384 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -45.081 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1085.893359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.893359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.153481 (E_RNA) where: Base-Base interactions energy: -734.457 where: short stacking energy: -332.533 Base-Backbone interact. energy: -0.868 local terms energy: -352.828181 where: bonds (distance) C4'-P energy: -64.559 bonds (distance) P-C4' energy: -71.155 flat angles C4'-P-C4' energy: -69.465 flat angles P-C4'-P energy: -47.823 tors. eta vs tors. theta energy: -99.827 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1064.872687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.872687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.574745 (E_RNA) where: Base-Base interactions energy: -721.489 where: short stacking energy: -307.205 Base-Backbone interact. energy: -2.524 local terms energy: -341.561720 where: bonds (distance) C4'-P energy: -62.066 bonds (distance) P-C4' energy: -69.741 flat angles C4'-P-C4' energy: -69.884 flat angles P-C4'-P energy: -50.038 tors. eta vs tors. theta energy: -89.833 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: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1047.551289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.551289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.060327 (E_RNA) where: Base-Base interactions energy: -712.912 where: short stacking energy: -300.395 Base-Backbone interact. energy: -2.320 local terms energy: -332.828838 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -66.620 flat angles C4'-P-C4' energy: -78.288 flat angles P-C4'-P energy: -55.230 tors. eta vs tors. theta energy: -85.008 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1003.116258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.116258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.426677 (E_RNA) where: Base-Base interactions energy: -675.897 where: short stacking energy: -314.579 Base-Backbone interact. energy: -0.501 local terms energy: -328.028823 where: bonds (distance) C4'-P energy: -54.670 bonds (distance) P-C4' energy: -62.352 flat angles C4'-P-C4' energy: -70.870 flat angles P-C4'-P energy: -43.122 tors. eta vs tors. theta energy: -97.014 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: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -912.734254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.734254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.163781 (E_RNA) where: Base-Base interactions energy: -626.233 where: short stacking energy: -280.534 Base-Backbone interact. energy: -0.556 local terms energy: -287.375145 where: bonds (distance) C4'-P energy: -61.597 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -60.785 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -82.871 Dist. restrs. and SS energy: 1.430 (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: 257 Temperature: 1.150000 Total energy: -885.416639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.416639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.617752 (E_RNA) where: Base-Base interactions energy: -604.325 where: short stacking energy: -269.383 Base-Backbone interact. energy: -0.271 local terms energy: -282.021404 where: bonds (distance) C4'-P energy: -56.088 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -59.112 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -78.834 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -863.625729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.625729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.870453 (E_RNA) where: Base-Base interactions energy: -580.350 where: short stacking energy: -235.858 Base-Backbone interact. energy: -1.167 local terms energy: -283.353365 where: bonds (distance) C4'-P energy: -62.942 bonds (distance) P-C4' energy: -61.140 flat angles C4'-P-C4' energy: -66.602 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -51.645 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: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -819.644015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.644015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.187193 (E_RNA) where: Base-Base interactions energy: -565.864 where: short stacking energy: -249.027 Base-Backbone interact. energy: 2.040 local terms energy: -257.363928 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -59.769 flat angles C4'-P-C4' energy: -59.815 flat angles P-C4'-P energy: -44.093 tors. eta vs tors. theta energy: -57.027 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -798.856361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.856361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.377379 (E_RNA) where: Base-Base interactions energy: -566.978 where: short stacking energy: -241.187 Base-Backbone interact. energy: 0.249 local terms energy: -232.648721 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -53.973 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -59.155 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: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -735.234857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.234857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.021285 (E_RNA) where: Base-Base interactions energy: -494.977 where: short stacking energy: -215.676 Base-Backbone interact. energy: -0.779 local terms energy: -241.265878 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -63.100 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -59.882 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1078.543437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.543437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.028652 (E_RNA) where: Base-Base interactions energy: -724.549 where: short stacking energy: -327.782 Base-Backbone interact. energy: -3.276 local terms energy: -351.203441 where: bonds (distance) C4'-P energy: -71.961 bonds (distance) P-C4' energy: -64.248 flat angles C4'-P-C4' energy: -74.016 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -99.815 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: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1041.772682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.772682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.437069 (E_RNA) where: Base-Base interactions energy: -703.463 where: short stacking energy: -326.556 Base-Backbone interact. energy: -1.753 local terms energy: -337.221490 where: bonds (distance) C4'-P energy: -53.885 bonds (distance) P-C4' energy: -62.774 flat angles C4'-P-C4' energy: -70.242 flat angles P-C4'-P energy: -52.961 tors. eta vs tors. theta energy: -97.359 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: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1016.320367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.320367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.049902 (E_RNA) where: Base-Base interactions energy: -678.268 where: short stacking energy: -310.342 Base-Backbone interact. energy: -1.056 local terms energy: -337.725690 where: bonds (distance) C4'-P energy: -70.345 bonds (distance) P-C4' energy: -59.215 flat angles C4'-P-C4' energy: -77.350 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -88.993 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: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1020.872154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.872154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.780612 (E_RNA) where: Base-Base interactions energy: -691.959 where: short stacking energy: -302.507 Base-Backbone interact. energy: -1.574 local terms energy: -328.247635 where: bonds (distance) C4'-P energy: -54.762 bonds (distance) P-C4' energy: -63.934 flat angles C4'-P-C4' energy: -68.024 flat angles P-C4'-P energy: -49.417 tors. eta vs tors. theta energy: -92.109 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: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -933.297631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.297631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.309612 (E_RNA) where: Base-Base interactions energy: -631.866 where: short stacking energy: -287.441 Base-Backbone interact. energy: 0.474 local terms energy: -302.917749 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -69.618 flat angles C4'-P-C4' energy: -65.653 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -85.811 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: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -879.603305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.603305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.758289 (E_RNA) where: Base-Base interactions energy: -595.530 where: short stacking energy: -260.867 Base-Backbone interact. energy: -0.972 local terms energy: -284.257192 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -68.224 flat angles C4'-P-C4' energy: -64.842 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -67.820 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: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -865.972304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.972304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.564629 (E_RNA) where: Base-Base interactions energy: -596.439 where: short stacking energy: -245.816 Base-Backbone interact. energy: -2.147 local terms energy: -267.978411 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -43.519 tors. eta vs tors. theta energy: -72.552 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: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -825.458988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.458988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.173592 (E_RNA) where: Base-Base interactions energy: -554.639 where: short stacking energy: -232.687 Base-Backbone interact. energy: -0.575 local terms energy: -271.959140 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -64.864 flat angles C4'-P-C4' energy: -56.350 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -68.690 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -792.129261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.129261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.102966 (E_RNA) where: Base-Base interactions energy: -535.078 where: short stacking energy: -230.141 Base-Backbone interact. energy: -0.783 local terms energy: -257.241690 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -57.108 flat angles C4'-P-C4' energy: -64.780 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -57.779 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: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -744.959946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.959946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.121599 (E_RNA) where: Base-Base interactions energy: -505.648 where: short stacking energy: -225.097 Base-Backbone interact. energy: -1.699 local terms energy: -241.774440 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -56.315 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -54.274 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: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1107.284998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.284998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.745291 (E_RNA) where: Base-Base interactions energy: -757.918 where: short stacking energy: -332.918 Base-Backbone interact. energy: -1.768 local terms energy: -351.058497 where: bonds (distance) C4'-P energy: -60.570 bonds (distance) P-C4' energy: -61.869 flat angles C4'-P-C4' energy: -71.535 flat angles P-C4'-P energy: -52.979 tors. eta vs tors. theta energy: -104.105 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. 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: -1048.334323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.334323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.857681 (E_RNA) where: Base-Base interactions energy: -714.812 where: short stacking energy: -321.333 Base-Backbone interact. energy: 0.398 local terms energy: -334.443900 where: bonds (distance) C4'-P energy: -60.929 bonds (distance) P-C4' energy: -58.014 flat angles C4'-P-C4' energy: -73.489 flat angles P-C4'-P energy: -45.581 tors. eta vs tors. theta energy: -96.431 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: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1019.409508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.409508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.686121 (E_RNA) where: Base-Base interactions energy: -691.498 where: short stacking energy: -318.106 Base-Backbone interact. energy: -0.344 local terms energy: -327.844560 where: bonds (distance) C4'-P energy: -58.848 bonds (distance) P-C4' energy: -58.533 flat angles C4'-P-C4' energy: -70.097 flat angles P-C4'-P energy: -47.641 tors. eta vs tors. theta energy: -92.725 Dist. restrs. and SS energy: 0.277 (S_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: 259 Temperature: 1.050000 Total energy: -1046.840798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.840798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.525485 (E_RNA) where: Base-Base interactions energy: -707.708 where: short stacking energy: -301.484 Base-Backbone interact. energy: -1.792 local terms energy: -338.025372 where: bonds (distance) C4'-P energy: -60.348 bonds (distance) P-C4' energy: -61.084 flat angles C4'-P-C4' energy: -70.310 flat angles P-C4'-P energy: -52.835 tors. eta vs tors. theta energy: -93.448 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: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -959.771168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.771168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.028208 (E_RNA) where: Base-Base interactions energy: -634.940 where: short stacking energy: -282.621 Base-Backbone interact. energy: -1.005 local terms energy: -325.083602 where: bonds (distance) C4'-P energy: -67.412 bonds (distance) P-C4' energy: -56.005 flat angles C4'-P-C4' energy: -69.267 flat angles P-C4'-P energy: -46.866 tors. eta vs tors. theta energy: -85.533 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: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -890.801964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.801964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.131375 (E_RNA) where: Base-Base interactions energy: -593.104 where: short stacking energy: -242.737 Base-Backbone interact. energy: -1.941 local terms energy: -297.086437 where: bonds (distance) C4'-P energy: -63.021 bonds (distance) P-C4' energy: -70.357 flat angles C4'-P-C4' energy: -60.654 flat angles P-C4'-P energy: -45.176 tors. eta vs tors. theta energy: -57.877 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: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -858.863728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.863728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.778163 (E_RNA) where: Base-Base interactions energy: -601.104 where: short stacking energy: -255.686 Base-Backbone interact. energy: -1.149 local terms energy: -257.524759 where: bonds (distance) C4'-P energy: -51.971 bonds (distance) P-C4' energy: -55.209 flat angles C4'-P-C4' energy: -58.308 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -66.752 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -813.005098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.005098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.653083 (E_RNA) where: Base-Base interactions energy: -555.556 where: short stacking energy: -260.648 Base-Backbone interact. energy: 0.064 local terms energy: -259.160509 where: bonds (distance) C4'-P energy: -53.362 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -64.358 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -53.550 Dist. restrs. and SS energy: 1.648 (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: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -796.813514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.813514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.188312 (E_RNA) where: Base-Base interactions energy: -549.830 where: short stacking energy: -234.991 Base-Backbone interact. energy: -0.036 local terms energy: -248.322353 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -61.608 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -58.408 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: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -810.504432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.504432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.739405 (E_RNA) where: Base-Base interactions energy: -538.277 where: short stacking energy: -234.616 Base-Backbone interact. energy: -1.355 local terms energy: -272.107512 where: bonds (distance) C4'-P energy: -61.552 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -47.450 tors. eta vs tors. theta energy: -64.001 Dist. restrs. and SS energy: 1.235 (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: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1071.357026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.357026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.093540 (E_RNA) where: Base-Base interactions energy: -719.593 where: short stacking energy: -332.108 Base-Backbone interact. energy: -1.013 local terms energy: -351.487604 where: bonds (distance) C4'-P energy: -54.192 bonds (distance) P-C4' energy: -65.576 flat angles C4'-P-C4' energy: -75.222 flat angles P-C4'-P energy: -52.411 tors. eta vs tors. theta energy: -104.086 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: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1087.050679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.050679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.491973 (E_RNA) where: Base-Base interactions energy: -735.448 where: short stacking energy: -329.411 Base-Backbone interact. energy: 0.952 local terms energy: -354.995834 where: bonds (distance) C4'-P energy: -66.431 bonds (distance) P-C4' energy: -61.875 flat angles C4'-P-C4' energy: -73.150 flat angles P-C4'-P energy: -57.886 tors. eta vs tors. theta energy: -95.654 Dist. restrs. and SS energy: 2.441 (S_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: 260 Temperature: 1.000000 Total energy: -1068.551552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.551552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.827153 (E_RNA) where: Base-Base interactions energy: -742.712 where: short stacking energy: -322.301 Base-Backbone interact. energy: -1.770 local terms energy: -324.345171 where: bonds (distance) C4'-P energy: -56.442 bonds (distance) P-C4' energy: -55.667 flat angles C4'-P-C4' energy: -73.267 flat angles P-C4'-P energy: -43.335 tors. eta vs tors. theta energy: -95.634 Dist. restrs. and SS energy: 0.276 (S_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: 260 Temperature: 1.050000 Total energy: -1011.950016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.950016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.457194 (E_RNA) where: Base-Base interactions energy: -679.937 where: short stacking energy: -300.842 Base-Backbone interact. energy: -2.896 local terms energy: -329.624166 where: bonds (distance) C4'-P energy: -61.273 bonds (distance) P-C4' energy: -63.226 flat angles C4'-P-C4' energy: -69.836 flat angles P-C4'-P energy: -47.965 tors. eta vs tors. theta energy: -87.324 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: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -938.400815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.400815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.148297 (E_RNA) where: Base-Base interactions energy: -630.295 where: short stacking energy: -268.644 Base-Backbone interact. energy: -1.233 local terms energy: -307.619703 where: bonds (distance) C4'-P energy: -62.734 bonds (distance) P-C4' energy: -58.972 flat angles C4'-P-C4' energy: -65.503 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -80.822 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: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -924.509928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.509928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.048350 (E_RNA) where: Base-Base interactions energy: -633.853 where: short stacking energy: -274.575 Base-Backbone interact. energy: -2.023 local terms energy: -290.172378 where: bonds (distance) C4'-P energy: -52.428 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -74.263 flat angles P-C4'-P energy: -43.895 tors. eta vs tors. theta energy: -64.695 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: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -865.031161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.031161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.463657 (E_RNA) where: Base-Base interactions energy: -569.088 where: short stacking energy: -246.608 Base-Backbone interact. energy: -1.364 local terms energy: -295.011965 where: bonds (distance) C4'-P energy: -66.717 bonds (distance) P-C4' energy: -61.697 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -44.966 tors. eta vs tors. theta energy: -68.032 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: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -833.311885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.311885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.092445 (E_RNA) where: Base-Base interactions energy: -553.957 where: short stacking energy: -221.801 Base-Backbone interact. energy: 1.998 local terms energy: -282.133387 where: bonds (distance) C4'-P energy: -52.198 bonds (distance) P-C4' energy: -71.299 flat angles C4'-P-C4' energy: -62.394 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -61.208 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: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -781.439247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.439247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.213680 (E_RNA) where: Base-Base interactions energy: -534.337 where: short stacking energy: -213.295 Base-Backbone interact. energy: -1.378 local terms energy: -246.498974 where: bonds (distance) C4'-P energy: -55.770 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -47.175 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: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -764.435650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.435650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.034189 (E_RNA) where: Base-Base interactions energy: -525.022 where: short stacking energy: -200.198 Base-Backbone interact. energy: 1.334 local terms energy: -242.346606 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -53.111 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. 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: -1105.819543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.819543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.089499 (E_RNA) where: Base-Base interactions energy: -757.903 where: short stacking energy: -339.073 Base-Backbone interact. energy: -0.246 local terms energy: -347.940010 where: bonds (distance) C4'-P energy: -62.104 bonds (distance) P-C4' energy: -65.945 flat angles C4'-P-C4' energy: -71.466 flat angles P-C4'-P energy: -54.384 tors. eta vs tors. theta energy: -94.041 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: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1102.234098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.234098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.020590 (E_RNA) where: Base-Base interactions energy: -780.692 where: short stacking energy: -340.447 Base-Backbone interact. energy: 1.125 local terms energy: -323.453832 where: bonds (distance) C4'-P energy: -59.839 bonds (distance) P-C4' energy: -51.949 flat angles C4'-P-C4' energy: -70.093 flat angles P-C4'-P energy: -45.185 tors. eta vs tors. theta energy: -96.389 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: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1072.006918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.006918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.551666 (E_RNA) where: Base-Base interactions energy: -716.304 where: short stacking energy: -323.779 Base-Backbone interact. energy: -0.056 local terms energy: -358.191465 where: bonds (distance) C4'-P energy: -62.801 bonds (distance) P-C4' energy: -64.784 flat angles C4'-P-C4' energy: -75.592 flat angles P-C4'-P energy: -54.626 tors. eta vs tors. theta energy: -100.389 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -960.849397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.849397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.118676 (E_RNA) where: Base-Base interactions energy: -650.521 where: short stacking energy: -287.459 Base-Backbone interact. energy: 1.936 local terms energy: -313.533577 where: bonds (distance) C4'-P energy: -63.089 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -64.567 flat angles P-C4'-P energy: -48.930 tors. eta vs tors. theta energy: -82.080 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: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -939.276342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.276342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.190585 (E_RNA) where: Base-Base interactions energy: -646.359 where: short stacking energy: -273.206 Base-Backbone interact. energy: 0.869 local terms energy: -294.700759 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -57.783 flat angles C4'-P-C4' energy: -67.857 flat angles P-C4'-P energy: -37.336 tors. eta vs tors. theta energy: -82.683 Dist. restrs. and SS energy: 0.914 (S_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: 261 Temperature: 1.150000 Total energy: -894.696373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.696373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.383343 (E_RNA) where: Base-Base interactions energy: -606.992 where: short stacking energy: -261.606 Base-Backbone interact. energy: -1.166 local terms energy: -287.225092 where: bonds (distance) C4'-P energy: -62.873 bonds (distance) P-C4' energy: -59.300 flat angles C4'-P-C4' energy: -60.396 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -65.174 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: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -849.528416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.528416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.499072 (E_RNA) where: Base-Base interactions energy: -578.855 where: short stacking energy: -252.663 Base-Backbone interact. energy: -0.976 local terms energy: -270.668107 where: bonds (distance) C4'-P energy: -56.729 bonds (distance) P-C4' energy: -69.415 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -59.492 Dist. restrs. and SS energy: 0.971 (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: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -855.109964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.109964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.316128 (E_RNA) where: Base-Base interactions energy: -590.262 where: short stacking energy: -256.162 Base-Backbone interact. energy: -1.232 local terms energy: -265.821616 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -51.272 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -74.250 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -845.205739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.205739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.309692 (E_RNA) where: Base-Base interactions energy: -564.784 where: short stacking energy: -252.365 Base-Backbone interact. energy: -0.349 local terms energy: -281.176476 where: bonds (distance) C4'-P energy: -62.810 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -62.498 flat angles P-C4'-P energy: -42.819 tors. eta vs tors. theta energy: -66.971 Dist. restrs. and SS energy: 1.104 (S_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: 261 Temperature: 1.350000 Total energy: -772.434936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.434936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.910199 (E_RNA) where: Base-Base interactions energy: -533.388 where: short stacking energy: -202.571 Base-Backbone interact. energy: 2.528 local terms energy: -243.049336 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -60.349 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -54.843 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: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1109.580750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.580750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.532692 (E_RNA) where: Base-Base interactions energy: -751.090 where: short stacking energy: -318.872 Base-Backbone interact. energy: -2.475 local terms energy: -356.967971 where: bonds (distance) C4'-P energy: -64.574 bonds (distance) P-C4' energy: -69.275 flat angles C4'-P-C4' energy: -75.673 flat angles P-C4'-P energy: -55.154 tors. eta vs tors. theta energy: -92.292 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: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1096.171457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.171457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.458586 (E_RNA) where: Base-Base interactions energy: -751.686 where: short stacking energy: -319.218 Base-Backbone interact. energy: 1.647 local terms energy: -346.419444 where: bonds (distance) C4'-P energy: -70.274 bonds (distance) P-C4' energy: -62.817 flat angles C4'-P-C4' energy: -70.045 flat angles P-C4'-P energy: -49.345 tors. eta vs tors. theta energy: -93.938 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: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1069.655752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.655752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.793813 (E_RNA) where: Base-Base interactions energy: -745.179 where: short stacking energy: -323.718 Base-Backbone interact. energy: -0.796 local terms energy: -326.818855 where: bonds (distance) C4'-P energy: -52.464 bonds (distance) P-C4' energy: -50.810 flat angles C4'-P-C4' energy: -79.139 flat angles P-C4'-P energy: -48.999 tors. eta vs tors. theta energy: -95.408 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: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -964.225320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.225320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.666044 (E_RNA) where: Base-Base interactions energy: -652.981 where: short stacking energy: -289.096 Base-Backbone interact. energy: -1.475 local terms energy: -311.210563 where: bonds (distance) C4'-P energy: -62.247 bonds (distance) P-C4' energy: -61.849 flat angles C4'-P-C4' energy: -66.456 flat angles P-C4'-P energy: -44.476 tors. eta vs tors. theta energy: -76.182 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: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -949.283304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.283304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.670470 (E_RNA) where: Base-Base interactions energy: -639.207 where: short stacking energy: -291.606 Base-Backbone interact. energy: -1.162 local terms energy: -309.301607 where: bonds (distance) C4'-P energy: -54.084 bonds (distance) P-C4' energy: -62.862 flat angles C4'-P-C4' energy: -65.440 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -92.748 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: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -880.237831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.237831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.605642 (E_RNA) where: Base-Base interactions energy: -602.823 where: short stacking energy: -262.376 Base-Backbone interact. energy: 0.208 local terms energy: -277.990532 where: bonds (distance) C4'-P energy: -53.627 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -63.052 flat angles P-C4'-P energy: -43.655 tors. eta vs tors. theta energy: -63.388 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -854.703989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.703989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.636982 (E_RNA) where: Base-Base interactions energy: -596.423 where: short stacking energy: -232.547 Base-Backbone interact. energy: -1.455 local terms energy: -257.759628 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -62.432 flat angles C4'-P-C4' energy: -56.169 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -59.036 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: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -807.270118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.270118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.425196 (E_RNA) where: Base-Base interactions energy: -553.978 where: short stacking energy: -244.786 Base-Backbone interact. energy: -3.667 local terms energy: -251.780682 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -64.499 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: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -777.440104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.440104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.858991 (E_RNA) where: Base-Base interactions energy: -516.751 where: short stacking energy: -207.682 Base-Backbone interact. energy: 0.201 local terms energy: -261.308995 where: bonds (distance) C4'-P energy: -56.746 bonds (distance) P-C4' energy: -58.787 flat angles C4'-P-C4' energy: -60.087 flat angles P-C4'-P energy: -41.860 tors. eta vs tors. theta energy: -43.829 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: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -787.160818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.160818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.257749 (E_RNA) where: Base-Base interactions energy: -549.293 where: short stacking energy: -228.728 Base-Backbone interact. energy: -1.341 local terms energy: -237.623780 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -62.364 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -62.988 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: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1108.970698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.970698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.290203 (E_RNA) where: Base-Base interactions energy: -774.916 where: short stacking energy: -329.507 Base-Backbone interact. energy: -3.087 local terms energy: -332.287683 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -60.028 flat angles C4'-P-C4' energy: -75.914 flat angles P-C4'-P energy: -44.128 tors. eta vs tors. theta energy: -99.799 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1082.589118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.589118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.275533 (E_RNA) where: Base-Base interactions energy: -741.236 where: short stacking energy: -332.271 Base-Backbone interact. energy: -0.640 local terms energy: -341.399330 where: bonds (distance) C4'-P energy: -54.254 bonds (distance) P-C4' energy: -57.562 flat angles C4'-P-C4' energy: -78.861 flat angles P-C4'-P energy: -48.044 tors. eta vs tors. theta energy: -102.678 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: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1029.147856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.147856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.685597 (E_RNA) where: Base-Base interactions energy: -698.113 where: short stacking energy: -305.362 Base-Backbone interact. energy: 1.080 local terms energy: -334.652120 where: bonds (distance) C4'-P energy: -63.639 bonds (distance) P-C4' energy: -68.395 flat angles C4'-P-C4' energy: -65.457 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -96.632 Dist. restrs. and SS energy: 2.538 (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: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -962.746754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.746754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.412746 (E_RNA) where: Base-Base interactions energy: -653.580 where: short stacking energy: -291.231 Base-Backbone interact. energy: -2.930 local terms energy: -306.903159 where: bonds (distance) C4'-P energy: -58.493 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -66.602 flat angles P-C4'-P energy: -48.488 tors. eta vs tors. theta energy: -81.184 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: 263 Temperature: 1.100000 Total energy: -913.893823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.893823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.860458 (E_RNA) where: Base-Base interactions energy: -608.815 where: short stacking energy: -265.815 Base-Backbone interact. energy: -1.298 local terms energy: -305.747196 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -57.370 flat angles C4'-P-C4' energy: -73.183 flat angles P-C4'-P energy: -45.815 tors. eta vs tors. theta energy: -76.897 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: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -883.605413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.605413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.670507 (E_RNA) where: Base-Base interactions energy: -606.259 where: short stacking energy: -249.735 Base-Backbone interact. energy: -2.439 local terms energy: -275.972240 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -64.328 flat angles P-C4'-P energy: -44.626 tors. eta vs tors. theta energy: -67.534 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: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -893.388488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.388488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.955063 (E_RNA) where: Base-Base interactions energy: -614.247 where: short stacking energy: -274.144 Base-Backbone interact. energy: 0.154 local terms energy: -279.861507 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -81.646 Dist. restrs. and SS energy: 0.567 (S_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: 263 Temperature: 1.250000 Total energy: -839.949530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.949530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.681951 (E_RNA) where: Base-Base interactions energy: -577.990 where: short stacking energy: -256.329 Base-Backbone interact. energy: 0.114 local terms energy: -263.806107 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -63.889 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -60.043 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: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -781.555310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.555310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.554526 (E_RNA) where: Base-Base interactions energy: -530.823 where: short stacking energy: -227.616 Base-Backbone interact. energy: -1.194 local terms energy: -253.537651 where: bonds (distance) C4'-P energy: -52.295 bonds (distance) P-C4' energy: -62.546 flat angles C4'-P-C4' energy: -61.526 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -49.396 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: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -784.834888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.834888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.281358 (E_RNA) where: Base-Base interactions energy: -533.738 where: short stacking energy: -236.139 Base-Backbone interact. energy: -1.246 local terms energy: -252.297918 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -55.305 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -63.328 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: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1119.804925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.804925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.385952 (E_RNA) where: Base-Base interactions energy: -758.146 where: short stacking energy: -334.301 Base-Backbone interact. energy: -1.194 local terms energy: -362.046292 where: bonds (distance) C4'-P energy: -75.521 bonds (distance) P-C4' energy: -61.311 flat angles C4'-P-C4' energy: -76.030 flat angles P-C4'-P energy: -51.841 tors. eta vs tors. theta energy: -97.344 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1092.091352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.091352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.391921 (E_RNA) where: Base-Base interactions energy: -740.024 where: short stacking energy: -325.110 Base-Backbone interact. energy: -3.276 local terms energy: -349.091726 where: bonds (distance) C4'-P energy: -64.398 bonds (distance) P-C4' energy: -58.880 flat angles C4'-P-C4' energy: -76.205 flat angles P-C4'-P energy: -48.447 tors. eta vs tors. theta energy: -101.162 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: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1000.426024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.426024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.169517 (E_RNA) where: Base-Base interactions energy: -668.580 where: short stacking energy: -308.944 Base-Backbone interact. energy: -1.074 local terms energy: -331.515653 where: bonds (distance) C4'-P energy: -62.342 bonds (distance) P-C4' energy: -64.173 flat angles C4'-P-C4' energy: -70.113 flat angles P-C4'-P energy: -48.702 tors. eta vs tors. theta energy: -86.186 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: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -999.618728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.618728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.223016 (E_RNA) where: Base-Base interactions energy: -674.235 where: short stacking energy: -304.940 Base-Backbone interact. energy: -0.449 local terms energy: -327.538400 where: bonds (distance) C4'-P energy: -65.983 bonds (distance) P-C4' energy: -70.784 flat angles C4'-P-C4' energy: -59.588 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -92.503 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. 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: -913.985328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.985328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.281509 (E_RNA) where: Base-Base interactions energy: -630.141 where: short stacking energy: -264.954 Base-Backbone interact. energy: -2.466 local terms energy: -281.673986 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -66.172 flat angles P-C4'-P energy: -43.879 tors. eta vs tors. theta energy: -71.981 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: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -887.425604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.425604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.595622 (E_RNA) where: Base-Base interactions energy: -585.968 where: short stacking energy: -262.984 Base-Backbone interact. energy: -0.809 local terms energy: -301.818408 where: bonds (distance) C4'-P energy: -56.383 bonds (distance) P-C4' energy: -66.395 flat angles C4'-P-C4' energy: -62.715 flat angles P-C4'-P energy: -42.282 tors. eta vs tors. theta energy: -74.044 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: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -837.276946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.276946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.519531 (E_RNA) where: Base-Base interactions energy: -560.629 where: short stacking energy: -250.844 Base-Backbone interact. energy: -1.383 local terms energy: -277.507626 where: bonds (distance) C4'-P energy: -58.675 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -42.562 tors. eta vs tors. theta energy: -71.941 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: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -817.328888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.328888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.897873 (E_RNA) where: Base-Base interactions energy: -539.756 where: short stacking energy: -231.478 Base-Backbone interact. energy: -0.342 local terms energy: -278.799167 where: bonds (distance) C4'-P energy: -59.513 bonds (distance) P-C4' energy: -56.104 flat angles C4'-P-C4' energy: -65.596 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -56.846 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: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -798.493747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.493747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.405158 (E_RNA) where: Base-Base interactions energy: -524.326 where: short stacking energy: -219.629 Base-Backbone interact. energy: 0.668 local terms energy: -276.747076 where: bonds (distance) C4'-P energy: -62.572 bonds (distance) P-C4' energy: -52.459 flat angles C4'-P-C4' energy: -61.911 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -60.480 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: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -775.721892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.721892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.685921 (E_RNA) where: Base-Base interactions energy: -530.082 where: short stacking energy: -219.780 Base-Backbone interact. energy: -0.411 local terms energy: -246.192880 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -60.233 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -56.232 Dist. restrs. and SS energy: 0.964 (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: 265 Temperature: 0.900000 Total energy: -1119.853040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.853040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.500761 (E_RNA) where: Base-Base interactions energy: -764.433 where: short stacking energy: -325.546 Base-Backbone interact. energy: -0.992 local terms energy: -355.075967 where: bonds (distance) C4'-P energy: -69.973 bonds (distance) P-C4' energy: -61.716 flat angles C4'-P-C4' energy: -78.294 flat angles P-C4'-P energy: -48.720 tors. eta vs tors. theta energy: -96.373 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1082.782301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.782301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.888028 (E_RNA) where: Base-Base interactions energy: -723.839 where: short stacking energy: -329.157 Base-Backbone interact. energy: -0.153 local terms energy: -358.896606 where: bonds (distance) C4'-P energy: -63.471 bonds (distance) P-C4' energy: -67.674 flat angles C4'-P-C4' energy: -71.291 flat angles P-C4'-P energy: -54.348 tors. eta vs tors. theta energy: -102.113 Dist. restrs. and SS energy: 0.106 (S_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: 265 Temperature: 1.000000 Total energy: -1002.097517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.097517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.610469 (E_RNA) where: Base-Base interactions energy: -681.353 where: short stacking energy: -312.755 Base-Backbone interact. energy: -1.501 local terms energy: -319.755856 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -57.732 flat angles C4'-P-C4' energy: -70.978 flat angles P-C4'-P energy: -56.145 tors. eta vs tors. theta energy: -89.361 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: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -989.360899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.360899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.170685 (E_RNA) where: Base-Base interactions energy: -673.051 where: short stacking energy: -299.094 Base-Backbone interact. energy: 0.809 local terms energy: -319.928824 where: bonds (distance) C4'-P energy: -64.465 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -71.786 flat angles P-C4'-P energy: -40.276 tors. eta vs tors. theta energy: -90.329 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. 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: -922.167672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.167672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.823536 (E_RNA) where: Base-Base interactions energy: -624.963 where: short stacking energy: -262.557 Base-Backbone interact. energy: -1.210 local terms energy: -296.650535 where: bonds (distance) C4'-P energy: -57.522 bonds (distance) P-C4' energy: -63.198 flat angles C4'-P-C4' energy: -64.944 flat angles P-C4'-P energy: -40.174 tors. eta vs tors. theta energy: -70.812 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: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -902.978045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.978045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.664408 (E_RNA) where: Base-Base interactions energy: -603.941 where: short stacking energy: -276.809 Base-Backbone interact. energy: -0.367 local terms energy: -299.356250 where: bonds (distance) C4'-P energy: -62.404 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -63.741 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -83.385 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: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -811.336861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.336861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.264902 (E_RNA) where: Base-Base interactions energy: -546.545 where: short stacking energy: -229.204 Base-Backbone interact. energy: 1.204 local terms energy: -266.924000 where: bonds (distance) C4'-P energy: -54.122 bonds (distance) P-C4' energy: -65.008 flat angles C4'-P-C4' energy: -62.346 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -53.715 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: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -843.179010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.179010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.924626 (E_RNA) where: Base-Base interactions energy: -572.256 where: short stacking energy: -251.169 Base-Backbone interact. energy: -1.757 local terms energy: -269.912289 where: bonds (distance) C4'-P energy: -58.713 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -63.469 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: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -819.036223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.036223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.789832 (E_RNA) where: Base-Base interactions energy: -538.217 where: short stacking energy: -232.093 Base-Backbone interact. energy: 0.036 local terms energy: -281.608584 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -60.408 flat angles C4'-P-C4' energy: -63.010 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -77.745 Dist. restrs. and SS energy: 0.754 (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: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -763.097021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.097021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.837645 (E_RNA) where: Base-Base interactions energy: -532.846 where: short stacking energy: -213.918 Base-Backbone interact. energy: 2.294 local terms energy: -233.285452 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -53.289 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: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1139.830230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.830230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.280463 (E_RNA) where: Base-Base interactions energy: -778.324 where: short stacking energy: -323.611 Base-Backbone interact. energy: -4.258 local terms energy: -357.698421 where: bonds (distance) C4'-P energy: -68.853 bonds (distance) P-C4' energy: -66.303 flat angles C4'-P-C4' energy: -70.281 flat angles P-C4'-P energy: -51.910 tors. eta vs tors. theta energy: -100.352 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: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1076.486189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.486189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.202219 (E_RNA) where: Base-Base interactions energy: -729.734 where: short stacking energy: -337.642 Base-Backbone interact. energy: -1.216 local terms energy: -346.252165 where: bonds (distance) C4'-P energy: -69.316 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -74.648 flat angles P-C4'-P energy: -53.454 tors. eta vs tors. theta energy: -95.038 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: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1025.202176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.202176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.947400 (E_RNA) where: Base-Base interactions energy: -705.710 where: short stacking energy: -296.738 Base-Backbone interact. energy: 1.309 local terms energy: -321.546158 where: bonds (distance) C4'-P energy: -62.868 bonds (distance) P-C4' energy: -65.058 flat angles C4'-P-C4' energy: -63.273 flat angles P-C4'-P energy: -46.901 tors. eta vs tors. theta energy: -83.445 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: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1002.618025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.618025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.071618 (E_RNA) where: Base-Base interactions energy: -668.444 where: short stacking energy: -304.073 Base-Backbone interact. energy: -2.611 local terms energy: -335.016266 where: bonds (distance) C4'-P energy: -55.822 bonds (distance) P-C4' energy: -64.875 flat angles C4'-P-C4' energy: -72.823 flat angles P-C4'-P energy: -49.805 tors. eta vs tors. theta energy: -91.691 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: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -940.621653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.621653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.074097 (E_RNA) where: Base-Base interactions energy: -623.735 where: short stacking energy: -290.610 Base-Backbone interact. energy: 1.784 local terms energy: -319.122666 where: bonds (distance) C4'-P energy: -64.803 bonds (distance) P-C4' energy: -66.084 flat angles C4'-P-C4' energy: -63.700 flat angles P-C4'-P energy: -41.037 tors. eta vs tors. theta energy: -83.499 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: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -891.796768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.796768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.801660 (E_RNA) where: Base-Base interactions energy: -628.588 where: short stacking energy: -269.307 Base-Backbone interact. energy: -1.600 local terms energy: -263.613628 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -45.574 tors. eta vs tors. theta energy: -68.108 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -850.130528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.130528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.039989 (E_RNA) where: Base-Base interactions energy: -583.401 where: short stacking energy: -255.961 Base-Backbone interact. energy: -0.642 local terms energy: -266.996735 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -57.910 flat angles P-C4'-P energy: -44.070 tors. eta vs tors. theta energy: -64.501 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: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -843.331135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.331135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.072118 (E_RNA) where: Base-Base interactions energy: -571.590 where: short stacking energy: -240.370 Base-Backbone interact. energy: -1.042 local terms energy: -271.439909 where: bonds (distance) C4'-P energy: -50.745 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -69.081 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -72.912 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: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -799.448082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.448082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.194403 (E_RNA) where: Base-Base interactions energy: -535.903 where: short stacking energy: -227.381 Base-Backbone interact. energy: -2.267 local terms energy: -263.024547 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -54.000 flat angles C4'-P-C4' energy: -64.493 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -59.222 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: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -728.077902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.077902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.531723 (E_RNA) where: Base-Base interactions energy: -503.682 where: short stacking energy: -214.589 Base-Backbone interact. energy: 0.563 local terms energy: -227.412785 where: bonds (distance) C4'-P energy: -51.955 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -56.552 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -43.700 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: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1144.864959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.864959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.629609 (E_RNA) where: Base-Base interactions energy: -790.434 where: short stacking energy: -342.578 Base-Backbone interact. energy: -2.172 local terms energy: -353.023531 where: bonds (distance) C4'-P energy: -61.612 bonds (distance) P-C4' energy: -62.212 flat angles C4'-P-C4' energy: -74.834 flat angles P-C4'-P energy: -52.576 tors. eta vs tors. theta energy: -101.789 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: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1086.738051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.738051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.237065 (E_RNA) where: Base-Base interactions energy: -745.692 where: short stacking energy: -321.337 Base-Backbone interact. energy: 3.622 local terms energy: -345.167689 where: bonds (distance) C4'-P energy: -56.794 bonds (distance) P-C4' energy: -59.902 flat angles C4'-P-C4' energy: -79.077 flat angles P-C4'-P energy: -55.622 tors. eta vs tors. theta energy: -93.773 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: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1038.407388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.407388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.896891 (E_RNA) where: Base-Base interactions energy: -714.193 where: short stacking energy: -313.595 Base-Backbone interact. energy: -0.335 local terms energy: -324.369304 where: bonds (distance) C4'-P energy: -53.871 bonds (distance) P-C4' energy: -68.550 flat angles C4'-P-C4' energy: -75.181 flat angles P-C4'-P energy: -40.145 tors. eta vs tors. theta energy: -86.622 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: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1015.254395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.254395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.558049 (E_RNA) where: Base-Base interactions energy: -683.905 where: short stacking energy: -291.666 Base-Backbone interact. energy: -1.827 local terms energy: -332.826884 where: bonds (distance) C4'-P energy: -56.163 bonds (distance) P-C4' energy: -65.436 flat angles C4'-P-C4' energy: -69.090 flat angles P-C4'-P energy: -49.579 tors. eta vs tors. theta energy: -92.558 Dist. restrs. and SS energy: 3.304 (S_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: 267 Temperature: 1.100000 Total energy: -960.069286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.069286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.056976 (E_RNA) where: Base-Base interactions energy: -652.168 where: short stacking energy: -290.528 Base-Backbone interact. energy: -0.408 local terms energy: -308.480882 where: bonds (distance) C4'-P energy: -57.849 bonds (distance) P-C4' energy: -54.478 flat angles C4'-P-C4' energy: -65.737 flat angles P-C4'-P energy: -45.530 tors. eta vs tors. theta energy: -84.887 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: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -917.951372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.951372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.157623 (E_RNA) where: Base-Base interactions energy: -620.117 where: short stacking energy: -276.885 Base-Backbone interact. energy: 0.205 local terms energy: -300.245605 where: bonds (distance) C4'-P energy: -52.262 bonds (distance) P-C4' energy: -58.410 flat angles C4'-P-C4' energy: -70.479 flat angles P-C4'-P energy: -47.580 tors. eta vs tors. theta energy: -71.514 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -857.694903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.694903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.704708 (E_RNA) where: Base-Base interactions energy: -580.880 where: short stacking energy: -243.161 Base-Backbone interact. energy: -0.696 local terms energy: -278.128095 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -67.696 flat angles C4'-P-C4' energy: -61.435 flat angles P-C4'-P energy: -41.944 tors. eta vs tors. theta energy: -62.956 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -809.395554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.395554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.802824 (E_RNA) where: Base-Base interactions energy: -548.481 where: short stacking energy: -225.247 Base-Backbone interact. energy: -0.222 local terms energy: -262.099486 where: bonds (distance) C4'-P energy: -58.135 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -63.516 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -58.779 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -784.222841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.222841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.363373 (E_RNA) where: Base-Base interactions energy: -543.791 where: short stacking energy: -224.717 Base-Backbone interact. energy: -0.603 local terms energy: -241.969260 where: bonds (distance) C4'-P energy: -54.342 bonds (distance) P-C4' energy: -60.381 flat angles C4'-P-C4' energy: -57.986 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -46.607 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: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -745.433681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.433681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.160331 (E_RNA) where: Base-Base interactions energy: -513.085 where: short stacking energy: -206.735 Base-Backbone interact. energy: 2.673 local terms energy: -235.748404 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -64.029 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -42.137 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: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1104.643969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.643969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.042770 (E_RNA) where: Base-Base interactions energy: -765.759 where: short stacking energy: -337.238 Base-Backbone interact. energy: -0.728 local terms energy: -338.555708 where: bonds (distance) C4'-P energy: -63.423 bonds (distance) P-C4' energy: -60.237 flat angles C4'-P-C4' energy: -72.528 flat angles P-C4'-P energy: -47.426 tors. eta vs tors. theta energy: -94.941 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: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1101.720711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.720711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.377188 (E_RNA) where: Base-Base interactions energy: -764.158 where: short stacking energy: -327.405 Base-Backbone interact. energy: -2.614 local terms energy: -335.604996 where: bonds (distance) C4'-P energy: -66.928 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -74.631 flat angles P-C4'-P energy: -50.941 tors. eta vs tors. theta energy: -98.355 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: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1057.655784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.655784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.251953 (E_RNA) where: Base-Base interactions energy: -715.972 where: short stacking energy: -312.700 Base-Backbone interact. energy: -2.456 local terms energy: -341.823469 where: bonds (distance) C4'-P energy: -65.069 bonds (distance) P-C4' energy: -68.431 flat angles C4'-P-C4' energy: -71.958 flat angles P-C4'-P energy: -46.658 tors. eta vs tors. theta energy: -89.708 Dist. restrs. and SS energy: 2.596 (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: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1003.744051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.744051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.954706 (E_RNA) where: Base-Base interactions energy: -679.645 where: short stacking energy: -323.846 Base-Backbone interact. energy: 1.374 local terms energy: -326.684375 where: bonds (distance) C4'-P energy: -59.825 bonds (distance) P-C4' energy: -59.171 flat angles C4'-P-C4' energy: -65.350 flat angles P-C4'-P energy: -48.132 tors. eta vs tors. theta energy: -94.207 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: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -980.579938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.579938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.539454 (E_RNA) where: Base-Base interactions energy: -671.992 where: short stacking energy: -287.133 Base-Backbone interact. energy: -0.518 local terms energy: -309.029835 where: bonds (distance) C4'-P energy: -57.943 bonds (distance) P-C4' energy: -64.251 flat angles C4'-P-C4' energy: -58.474 flat angles P-C4'-P energy: -44.874 tors. eta vs tors. theta energy: -83.488 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: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -896.919696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.919696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.951227 (E_RNA) where: Base-Base interactions energy: -609.692 where: short stacking energy: -265.610 Base-Backbone interact. energy: 4.613 local terms energy: -292.873204 where: bonds (distance) C4'-P energy: -64.217 bonds (distance) P-C4' energy: -55.547 flat angles C4'-P-C4' energy: -64.923 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -72.332 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: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -867.049344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.049344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.459366 (E_RNA) where: Base-Base interactions energy: -606.558 where: short stacking energy: -250.699 Base-Backbone interact. energy: 0.659 local terms energy: -261.560112 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -58.010 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -66.826 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: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -807.945865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.945865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.155075 (E_RNA) where: Base-Base interactions energy: -545.319 where: short stacking energy: -234.813 Base-Backbone interact. energy: -0.107 local terms energy: -263.729287 where: bonds (distance) C4'-P energy: -55.772 bonds (distance) P-C4' energy: -60.224 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -62.861 Dist. restrs. and SS energy: 1.209 (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: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -763.866303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.866303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.448561 (E_RNA) where: Base-Base interactions energy: -510.565 where: short stacking energy: -201.652 Base-Backbone interact. energy: -0.894 local terms energy: -253.990006 where: bonds (distance) C4'-P energy: -54.735 bonds (distance) P-C4' energy: -58.578 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -42.878 tors. eta vs tors. theta energy: -51.689 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: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -781.831593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.831593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.456120 (E_RNA) where: Base-Base interactions energy: -555.611 where: short stacking energy: -222.857 Base-Backbone interact. energy: -0.311 local terms energy: -227.534519 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -56.592 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -52.519 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: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1117.208388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.208388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.488535 (E_RNA) where: Base-Base interactions energy: -774.517 where: short stacking energy: -335.967 Base-Backbone interact. energy: -0.861 local terms energy: -342.110439 where: bonds (distance) C4'-P energy: -65.286 bonds (distance) P-C4' energy: -59.511 flat angles C4'-P-C4' energy: -75.611 flat angles P-C4'-P energy: -44.167 tors. eta vs tors. theta energy: -97.536 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: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1118.348353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.348353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.855527 (E_RNA) where: Base-Base interactions energy: -778.008 where: short stacking energy: -339.384 Base-Backbone interact. energy: -1.251 local terms energy: -339.596581 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -64.068 flat angles C4'-P-C4' energy: -73.611 flat angles P-C4'-P energy: -51.317 tors. eta vs tors. theta energy: -95.626 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: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1041.106074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.106074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.539454 (E_RNA) where: Base-Base interactions energy: -708.030 where: short stacking energy: -328.912 Base-Backbone interact. energy: -1.468 local terms energy: -335.041073 where: bonds (distance) C4'-P energy: -59.454 bonds (distance) P-C4' energy: -66.062 flat angles C4'-P-C4' energy: -71.180 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -99.476 Dist. restrs. and SS energy: 3.433 (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: 269 Temperature: 1.050000 Total energy: -1003.610639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.610639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.983727 (E_RNA) where: Base-Base interactions energy: -684.926 where: short stacking energy: -310.966 Base-Backbone interact. energy: -1.069 local terms energy: -317.988645 where: bonds (distance) C4'-P energy: -55.681 bonds (distance) P-C4' energy: -65.569 flat angles C4'-P-C4' energy: -58.517 flat angles P-C4'-P energy: -47.491 tors. eta vs tors. theta energy: -90.730 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: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -926.957698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.957698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.408287 (E_RNA) where: Base-Base interactions energy: -631.145 where: short stacking energy: -283.890 Base-Backbone interact. energy: -0.753 local terms energy: -295.510406 where: bonds (distance) C4'-P energy: -54.355 bonds (distance) P-C4' energy: -54.934 flat angles C4'-P-C4' energy: -69.214 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -78.370 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: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -883.171027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.171027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.713204 (E_RNA) where: Base-Base interactions energy: -578.722 where: short stacking energy: -251.494 Base-Backbone interact. energy: -1.987 local terms energy: -303.004311 where: bonds (distance) C4'-P energy: -55.540 bonds (distance) P-C4' energy: -53.467 flat angles C4'-P-C4' energy: -77.668 flat angles P-C4'-P energy: -47.782 tors. eta vs tors. theta energy: -68.547 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: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -850.419518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.419518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.622556 (E_RNA) where: Base-Base interactions energy: -578.846 where: short stacking energy: -241.686 Base-Backbone interact. energy: -0.768 local terms energy: -272.008873 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -63.661 flat angles C4'-P-C4' energy: -58.275 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -61.174 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: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -820.996766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.996766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.378184 (E_RNA) where: Base-Base interactions energy: -560.962 where: short stacking energy: -249.661 Base-Backbone interact. energy: -1.666 local terms energy: -261.749907 where: bonds (distance) C4'-P energy: -51.304 bonds (distance) P-C4' energy: -59.113 flat angles C4'-P-C4' energy: -56.030 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -63.049 Dist. restrs. and SS energy: 3.381 (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: 269 Temperature: 1.300000 Total energy: -793.823117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.823117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.343608 (E_RNA) where: Base-Base interactions energy: -538.005 where: short stacking energy: -225.642 Base-Backbone interact. energy: -0.722 local terms energy: -257.616158 where: bonds (distance) C4'-P energy: -53.454 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -59.026 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -791.440072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.440072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.152536 (E_RNA) where: Base-Base interactions energy: -536.862 where: short stacking energy: -221.647 Base-Backbone interact. energy: -1.224 local terms energy: -255.066725 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -69.715 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -55.335 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: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1105.462400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.462400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.616212 (E_RNA) where: Base-Base interactions energy: -750.332 where: short stacking energy: -334.657 Base-Backbone interact. energy: -1.092 local terms energy: -355.192658 where: bonds (distance) C4'-P energy: -62.997 bonds (distance) P-C4' energy: -64.848 flat angles C4'-P-C4' energy: -71.730 flat angles P-C4'-P energy: -49.519 tors. eta vs tors. theta energy: -106.098 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1085.483345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.483345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.243034 (E_RNA) where: Base-Base interactions energy: -751.281 where: short stacking energy: -317.150 Base-Backbone interact. energy: 1.061 local terms energy: -336.023043 where: bonds (distance) C4'-P energy: -59.174 bonds (distance) P-C4' energy: -62.776 flat angles C4'-P-C4' energy: -69.321 flat angles P-C4'-P energy: -55.094 tors. eta vs tors. theta energy: -89.658 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: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1055.184732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.184732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.643981 (E_RNA) where: Base-Base interactions energy: -711.164 where: short stacking energy: -334.678 Base-Backbone interact. energy: -1.731 local terms energy: -343.748759 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -64.636 flat angles C4'-P-C4' energy: -76.432 flat angles P-C4'-P energy: -52.808 tors. eta vs tors. theta energy: -94.772 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: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1009.292706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.292706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.246302 (E_RNA) where: Base-Base interactions energy: -698.438 where: short stacking energy: -303.763 Base-Backbone interact. energy: -2.881 local terms energy: -310.927616 where: bonds (distance) C4'-P energy: -58.730 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -62.780 flat angles P-C4'-P energy: -47.291 tors. eta vs tors. theta energy: -85.671 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: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -959.458034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.458034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.554369 (E_RNA) where: Base-Base interactions energy: -644.655 where: short stacking energy: -299.213 Base-Backbone interact. energy: -1.526 local terms energy: -314.373145 where: bonds (distance) C4'-P energy: -59.462 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -64.165 flat angles P-C4'-P energy: -46.899 tors. eta vs tors. theta energy: -90.232 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: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -878.672717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.672717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.753514 (E_RNA) where: Base-Base interactions energy: -609.210 where: short stacking energy: -273.962 Base-Backbone interact. energy: 1.532 local terms energy: -272.075384 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -63.914 flat angles P-C4'-P energy: -45.830 tors. eta vs tors. theta energy: -67.870 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: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -872.486425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.486425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.697807 (E_RNA) where: Base-Base interactions energy: -599.787 where: short stacking energy: -249.145 Base-Backbone interact. energy: 0.230 local terms energy: -275.140382 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -60.235 flat angles C4'-P-C4' energy: -66.403 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -66.294 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: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -811.827679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.827679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.972282 (E_RNA) where: Base-Base interactions energy: -547.347 where: short stacking energy: -247.857 Base-Backbone interact. energy: -1.401 local terms energy: -265.224149 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -59.982 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -43.723 tors. eta vs tors. theta energy: -62.947 Dist. restrs. and SS energy: 2.145 (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: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -785.505098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.505098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.338378 (E_RNA) where: Base-Base interactions energy: -533.504 where: short stacking energy: -225.311 Base-Backbone interact. energy: -1.246 local terms energy: -252.588206 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -63.233 flat angles C4'-P-C4' energy: -60.255 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 1.833 (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: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -735.866828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.866828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.322744 (E_RNA) where: Base-Base interactions energy: -490.327 where: short stacking energy: -192.520 Base-Backbone interact. energy: -0.791 local terms energy: -246.205524 where: bonds (distance) C4'-P energy: -59.200 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -60.156 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -49.606 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: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1122.251509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.251509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.847734 (E_RNA) where: Base-Base interactions energy: -765.501 where: short stacking energy: -327.069 Base-Backbone interact. energy: -4.131 local terms energy: -353.216057 where: bonds (distance) C4'-P energy: -62.388 bonds (distance) P-C4' energy: -70.068 flat angles C4'-P-C4' energy: -72.393 flat angles P-C4'-P energy: -51.067 tors. eta vs tors. theta energy: -97.300 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: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1076.119552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.119552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.098589 (E_RNA) where: Base-Base interactions energy: -745.740 where: short stacking energy: -324.048 Base-Backbone interact. energy: -0.700 local terms energy: -330.659151 where: bonds (distance) C4'-P energy: -61.900 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -71.884 flat angles P-C4'-P energy: -48.953 tors. eta vs tors. theta energy: -93.611 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: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1034.558802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.558802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.174540 (E_RNA) where: Base-Base interactions energy: -695.092 where: short stacking energy: -323.603 Base-Backbone interact. energy: -1.364 local terms energy: -338.719272 where: bonds (distance) C4'-P energy: -62.490 bonds (distance) P-C4' energy: -65.879 flat angles C4'-P-C4' energy: -69.392 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -99.961 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: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1026.300875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.300875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.091163 (E_RNA) where: Base-Base interactions energy: -694.375 where: short stacking energy: -299.376 Base-Backbone interact. energy: 0.520 local terms energy: -335.236489 where: bonds (distance) C4'-P energy: -59.900 bonds (distance) P-C4' energy: -64.659 flat angles C4'-P-C4' energy: -73.774 flat angles P-C4'-P energy: -43.747 tors. eta vs tors. theta energy: -93.157 Dist. restrs. and SS energy: 2.790 (S_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: -956.601570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.601570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.049191 (E_RNA) where: Base-Base interactions energy: -655.128 where: short stacking energy: -285.081 Base-Backbone interact. energy: -1.376 local terms energy: -300.545019 where: bonds (distance) C4'-P energy: -51.408 bonds (distance) P-C4' energy: -57.337 flat angles C4'-P-C4' energy: -70.262 flat angles P-C4'-P energy: -45.128 tors. eta vs tors. theta energy: -76.411 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: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -881.388787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.388787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.252396 (E_RNA) where: Base-Base interactions energy: -592.304 where: short stacking energy: -273.462 Base-Backbone interact. energy: -0.643 local terms energy: -289.305328 where: bonds (distance) C4'-P energy: -56.920 bonds (distance) P-C4' energy: -62.085 flat angles C4'-P-C4' energy: -63.225 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -69.799 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: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -864.314026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.314026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.355928 (E_RNA) where: Base-Base interactions energy: -591.190 where: short stacking energy: -260.447 Base-Backbone interact. energy: -1.059 local terms energy: -273.106926 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -54.916 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -76.943 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: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -809.315219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.315219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.993560 (E_RNA) where: Base-Base interactions energy: -535.230 where: short stacking energy: -232.420 Base-Backbone interact. energy: -0.377 local terms energy: -274.385819 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -72.670 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -69.806 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: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -789.474174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.474174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.371164 (E_RNA) where: Base-Base interactions energy: -527.962 where: short stacking energy: -227.661 Base-Backbone interact. energy: 1.199 local terms energy: -263.608609 where: bonds (distance) C4'-P energy: -63.370 bonds (distance) P-C4' energy: -54.563 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -57.884 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: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -762.004165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.004165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.048153 (E_RNA) where: Base-Base interactions energy: -532.959 where: short stacking energy: -201.988 Base-Backbone interact. energy: -1.446 local terms energy: -228.643440 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -64.470 flat angles C4'-P-C4' energy: -61.385 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -40.719 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: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1127.919896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.919896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.513562 (E_RNA) where: Base-Base interactions energy: -784.049 where: short stacking energy: -332.421 Base-Backbone interact. energy: -2.362 local terms energy: -342.103061 where: bonds (distance) C4'-P energy: -64.188 bonds (distance) P-C4' energy: -60.938 flat angles C4'-P-C4' energy: -73.533 flat angles P-C4'-P energy: -50.638 tors. eta vs tors. theta energy: -92.806 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: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1062.982585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.982585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.165825 (E_RNA) where: Base-Base interactions energy: -734.312 where: short stacking energy: -330.370 Base-Backbone interact. energy: -0.721 local terms energy: -329.133014 where: bonds (distance) C4'-P energy: -58.012 bonds (distance) P-C4' energy: -53.745 flat angles C4'-P-C4' energy: -74.605 flat angles P-C4'-P energy: -50.067 tors. eta vs tors. theta energy: -92.703 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: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1060.430869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.430869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.468109 (E_RNA) where: Base-Base interactions energy: -717.277 where: short stacking energy: -308.260 Base-Backbone interact. energy: -0.784 local terms energy: -345.407220 where: bonds (distance) C4'-P energy: -56.596 bonds (distance) P-C4' energy: -66.651 flat angles C4'-P-C4' energy: -69.303 flat angles P-C4'-P energy: -56.601 tors. eta vs tors. theta energy: -96.256 Dist. restrs. and SS energy: 3.037 (S_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: 272 Temperature: 1.050000 Total energy: -986.704022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.704022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.004326 (E_RNA) where: Base-Base interactions energy: -656.076 where: short stacking energy: -292.809 Base-Backbone interact. energy: -0.866 local terms energy: -330.061492 where: bonds (distance) C4'-P energy: -63.969 bonds (distance) P-C4' energy: -54.674 flat angles C4'-P-C4' energy: -71.677 flat angles P-C4'-P energy: -47.102 tors. eta vs tors. theta energy: -92.640 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: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -921.808536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.808536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.270741 (E_RNA) where: Base-Base interactions energy: -627.482 where: short stacking energy: -288.460 Base-Backbone interact. energy: -2.515 local terms energy: -293.274342 where: bonds (distance) C4'-P energy: -66.032 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -71.060 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -69.602 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: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -899.540821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.540821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.814244 (E_RNA) where: Base-Base interactions energy: -609.344 where: short stacking energy: -249.236 Base-Backbone interact. energy: -0.742 local terms energy: -290.727752 where: bonds (distance) C4'-P energy: -50.604 bonds (distance) P-C4' energy: -57.848 flat angles C4'-P-C4' energy: -57.251 flat angles P-C4'-P energy: -43.549 tors. eta vs tors. theta energy: -81.476 Dist. restrs. and SS energy: 1.273 (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: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -884.506630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.506630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.955474 (E_RNA) where: Base-Base interactions energy: -594.597 where: short stacking energy: -263.940 Base-Backbone interact. energy: -1.331 local terms energy: -289.027865 where: bonds (distance) C4'-P energy: -51.361 bonds (distance) P-C4' energy: -58.138 flat angles C4'-P-C4' energy: -57.186 flat angles P-C4'-P energy: -43.805 tors. eta vs tors. theta energy: -78.538 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: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -864.850754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.850754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.314626 (E_RNA) where: Base-Base interactions energy: -585.616 where: short stacking energy: -262.756 Base-Backbone interact. energy: -0.175 local terms energy: -279.523615 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -63.047 flat angles C4'-P-C4' energy: -58.096 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -73.352 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: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -812.380465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.380465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.503786 (E_RNA) where: Base-Base interactions energy: -545.328 where: short stacking energy: -243.794 Base-Backbone interact. energy: -0.125 local terms energy: -270.050733 where: bonds (distance) C4'-P energy: -54.485 bonds (distance) P-C4' energy: -56.860 flat angles C4'-P-C4' energy: -60.314 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -66.530 Dist. restrs. and SS energy: 3.123 (S_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: 272 Temperature: 1.350000 Total energy: -749.863192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.863192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.261163 (E_RNA) where: Base-Base interactions energy: -513.413 where: short stacking energy: -220.369 Base-Backbone interact. energy: 0.482 local terms energy: -240.330961 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -55.953 Dist. restrs. and SS energy: 3.398 (S_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: 273 Temperature: 0.900000 Total energy: -1104.018780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.018780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.969494 (E_RNA) where: Base-Base interactions energy: -768.330 where: short stacking energy: -325.005 Base-Backbone interact. energy: -0.228 local terms energy: -336.410985 where: bonds (distance) C4'-P energy: -57.089 bonds (distance) P-C4' energy: -63.688 flat angles C4'-P-C4' energy: -82.050 flat angles P-C4'-P energy: -46.464 tors. eta vs tors. theta energy: -87.119 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: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1067.264981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.264981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.150380 (E_RNA) where: Base-Base interactions energy: -731.807 where: short stacking energy: -296.036 Base-Backbone interact. energy: -0.662 local terms energy: -341.681255 where: bonds (distance) C4'-P energy: -66.930 bonds (distance) P-C4' energy: -64.583 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -48.074 tors. eta vs tors. theta energy: -100.543 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1035.628777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.628777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.339962 (E_RNA) where: Base-Base interactions energy: -687.611 where: short stacking energy: -303.880 Base-Backbone interact. energy: -2.927 local terms energy: -345.802567 where: bonds (distance) C4'-P energy: -64.857 bonds (distance) P-C4' energy: -64.515 flat angles C4'-P-C4' energy: -73.522 flat angles P-C4'-P energy: -55.189 tors. eta vs tors. theta energy: -87.719 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: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -955.926302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.926302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.775829 (E_RNA) where: Base-Base interactions energy: -660.933 where: short stacking energy: -302.621 Base-Backbone interact. energy: 0.802 local terms energy: -296.645580 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -58.597 flat angles C4'-P-C4' energy: -71.250 flat angles P-C4'-P energy: -39.997 tors. eta vs tors. theta energy: -76.212 Dist. restrs. and SS energy: 0.850 (S_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: 273 Temperature: 1.100000 Total energy: -962.835966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.835966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.620941 (E_RNA) where: Base-Base interactions energy: -654.935 where: short stacking energy: -296.130 Base-Backbone interact. energy: -1.291 local terms energy: -308.395246 where: bonds (distance) C4'-P energy: -59.473 bonds (distance) P-C4' energy: -60.032 flat angles C4'-P-C4' energy: -69.822 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -86.787 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: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -923.283079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.283079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.739571 (E_RNA) where: Base-Base interactions energy: -614.432 where: short stacking energy: -259.892 Base-Backbone interact. energy: 1.941 local terms energy: -311.248908 where: bonds (distance) C4'-P energy: -62.589 bonds (distance) P-C4' energy: -61.347 flat angles C4'-P-C4' energy: -68.362 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -79.826 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: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -871.010385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.010385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.801550 (E_RNA) where: Base-Base interactions energy: -594.610 where: short stacking energy: -267.379 Base-Backbone interact. energy: -1.164 local terms energy: -278.027884 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -64.751 flat angles P-C4'-P energy: -43.565 tors. eta vs tors. theta energy: -75.959 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. 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: -825.532630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.532630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.987472 (E_RNA) where: Base-Base interactions energy: -557.192 where: short stacking energy: -221.615 Base-Backbone interact. energy: -0.772 local terms energy: -268.023540 where: bonds (distance) C4'-P energy: -63.780 bonds (distance) P-C4' energy: -62.349 flat angles C4'-P-C4' energy: -55.858 flat angles P-C4'-P energy: -39.532 tors. eta vs tors. theta energy: -46.505 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: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -798.496369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.496369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.959979 (E_RNA) where: Base-Base interactions energy: -551.579 where: short stacking energy: -237.303 Base-Backbone interact. energy: -0.781 local terms energy: -251.599462 where: bonds (distance) C4'-P energy: -50.644 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -52.652 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -56.712 Dist. restrs. and SS energy: 5.464 (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: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -738.062306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.062306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.967401 (E_RNA) where: Base-Base interactions energy: -495.218 where: short stacking energy: -195.763 Base-Backbone interact. energy: -1.195 local terms energy: -243.554033 where: bonds (distance) C4'-P energy: -51.982 bonds (distance) P-C4' energy: -55.458 flat angles C4'-P-C4' energy: -63.158 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 1.905 (S_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: 274 Temperature: 0.900000 Total energy: -1121.760614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.760614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.500300 (E_RNA) where: Base-Base interactions energy: -758.716 where: short stacking energy: -330.201 Base-Backbone interact. energy: -2.361 local terms energy: -361.423410 where: bonds (distance) C4'-P energy: -67.774 bonds (distance) P-C4' energy: -69.045 flat angles C4'-P-C4' energy: -74.176 flat angles P-C4'-P energy: -54.089 tors. eta vs tors. theta energy: -96.340 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: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1088.198469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.198469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.552986 (E_RNA) where: Base-Base interactions energy: -746.844 where: short stacking energy: -315.726 Base-Backbone interact. energy: -1.761 local terms energy: -341.947915 where: bonds (distance) C4'-P energy: -65.475 bonds (distance) P-C4' energy: -68.356 flat angles C4'-P-C4' energy: -70.439 flat angles P-C4'-P energy: -44.461 tors. eta vs tors. theta energy: -93.216 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1065.395120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.395120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.529054 (E_RNA) where: Base-Base interactions energy: -708.915 where: short stacking energy: -322.890 Base-Backbone interact. energy: -1.094 local terms energy: -356.519901 where: bonds (distance) C4'-P energy: -71.351 bonds (distance) P-C4' energy: -65.454 flat angles C4'-P-C4' energy: -70.405 flat angles P-C4'-P energy: -47.478 tors. eta vs tors. theta energy: -101.833 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -944.232807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.232807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.788260 (E_RNA) where: Base-Base interactions energy: -647.200 where: short stacking energy: -288.983 Base-Backbone interact. energy: 0.411 local terms energy: -297.998994 where: bonds (distance) C4'-P energy: -54.535 bonds (distance) P-C4' energy: -53.980 flat angles C4'-P-C4' energy: -67.529 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -78.486 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: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -942.258727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.258727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.922832 (E_RNA) where: Base-Base interactions energy: -649.966 where: short stacking energy: -271.953 Base-Backbone interact. energy: -2.865 local terms energy: -291.092512 where: bonds (distance) C4'-P energy: -49.172 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -67.641 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -88.531 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: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -904.342080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.342080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.242217 (E_RNA) where: Base-Base interactions energy: -615.652 where: short stacking energy: -273.841 Base-Backbone interact. energy: -1.123 local terms energy: -288.466795 where: bonds (distance) C4'-P energy: -48.380 bonds (distance) P-C4' energy: -60.996 flat angles C4'-P-C4' energy: -61.543 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -76.582 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: 274 Temperature: 1.200000 Total energy: -870.370615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.370615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.804284 (E_RNA) where: Base-Base interactions energy: -578.854 where: short stacking energy: -238.541 Base-Backbone interact. energy: -0.522 local terms energy: -291.428103 where: bonds (distance) C4'-P energy: -53.785 bonds (distance) P-C4' energy: -59.169 flat angles C4'-P-C4' energy: -67.636 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -73.781 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: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -873.090486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.090486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.231537 (E_RNA) where: Base-Base interactions energy: -589.262 where: short stacking energy: -263.295 Base-Backbone interact. energy: -0.680 local terms energy: -284.290026 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -72.359 flat angles P-C4'-P energy: -40.103 tors. eta vs tors. theta energy: -75.748 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: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -797.832891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.832891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.162896 (E_RNA) where: Base-Base interactions energy: -528.911 where: short stacking energy: -244.542 Base-Backbone interact. energy: 2.036 local terms energy: -275.287281 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -61.720 flat angles C4'-P-C4' energy: -66.212 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -68.251 Dist. restrs. and SS energy: 4.330 (S_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: 274 Temperature: 1.350000 Total energy: -785.091337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.091337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.382768 (E_RNA) where: Base-Base interactions energy: -515.597 where: short stacking energy: -222.255 Base-Backbone interact. energy: -1.261 local terms energy: -271.524563 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -53.722 flat angles C4'-P-C4' energy: -54.660 flat angles P-C4'-P energy: -48.427 tors. eta vs tors. theta energy: -63.584 Dist. restrs. and SS energy: 3.291 (S_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: 275 Temperature: 0.900000 Total energy: -1143.032831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.032831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.535603 (E_RNA) where: Base-Base interactions energy: -785.637 where: short stacking energy: -347.905 Base-Backbone interact. energy: -0.807 local terms energy: -357.092061 where: bonds (distance) C4'-P energy: -66.380 bonds (distance) P-C4' energy: -60.619 flat angles C4'-P-C4' energy: -75.463 flat angles P-C4'-P energy: -53.629 tors. eta vs tors. theta energy: -101.000 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: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1091.170709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.170709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.130629 (E_RNA) where: Base-Base interactions energy: -758.543 where: short stacking energy: -332.623 Base-Backbone interact. energy: -2.089 local terms energy: -334.498845 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -60.002 flat angles C4'-P-C4' energy: -73.342 flat angles P-C4'-P energy: -49.978 tors. eta vs tors. theta energy: -99.009 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1025.883399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.883399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.623841 (E_RNA) where: Base-Base interactions energy: -705.106 where: short stacking energy: -305.959 Base-Backbone interact. energy: -0.192 local terms energy: -321.325847 where: bonds (distance) C4'-P energy: -59.864 bonds (distance) P-C4' energy: -60.766 flat angles C4'-P-C4' energy: -70.775 flat angles P-C4'-P energy: -44.547 tors. eta vs tors. theta energy: -85.374 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: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -970.959880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.959880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.062978 (E_RNA) where: Base-Base interactions energy: -661.350 where: short stacking energy: -282.267 Base-Backbone interact. energy: -1.290 local terms energy: -308.422974 where: bonds (distance) C4'-P energy: -57.337 bonds (distance) P-C4' energy: -57.657 flat angles C4'-P-C4' energy: -72.109 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -83.923 Dist. restrs. and SS energy: 0.103 (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: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -948.933620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.933620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.086132 (E_RNA) where: Base-Base interactions energy: -616.553 where: short stacking energy: -273.726 Base-Backbone interact. energy: -4.730 local terms energy: -328.802666 where: bonds (distance) C4'-P energy: -58.781 bonds (distance) P-C4' energy: -71.103 flat angles C4'-P-C4' energy: -67.091 flat angles P-C4'-P energy: -47.867 tors. eta vs tors. theta energy: -83.961 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: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -904.195775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.195775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.896005 (E_RNA) where: Base-Base interactions energy: -610.242 where: short stacking energy: -266.294 Base-Backbone interact. energy: 2.039 local terms energy: -296.692603 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -71.374 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -84.067 Dist. restrs. and SS energy: 0.700 (S_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: 275 Temperature: 1.200000 Total energy: -843.349551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.349551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.299394 (E_RNA) where: Base-Base interactions energy: -569.172 where: short stacking energy: -237.451 Base-Backbone interact. energy: 0.276 local terms energy: -276.403560 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -60.171 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -52.049 tors. eta vs tors. theta energy: -64.964 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -832.319535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.319535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.131390 (E_RNA) where: Base-Base interactions energy: -579.245 where: short stacking energy: -230.079 Base-Backbone interact. energy: 0.226 local terms energy: -254.112671 where: bonds (distance) C4'-P energy: -58.456 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -55.766 Dist. restrs. and SS energy: 0.812 (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: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -789.424784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.424784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.215179 (E_RNA) where: Base-Base interactions energy: -518.182 where: short stacking energy: -225.646 Base-Backbone interact. energy: -0.819 local terms energy: -271.214035 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -60.610 flat angles C4'-P-C4' energy: -62.705 flat angles P-C4'-P energy: -44.497 tors. eta vs tors. theta energy: -62.374 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: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -812.886118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.886118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.934126 (E_RNA) where: Base-Base interactions energy: -569.340 where: short stacking energy: -262.880 Base-Backbone interact. energy: -1.307 local terms energy: -243.286850 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -62.085 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -71.935 Dist. restrs. and SS energy: 1.048 (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: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1152.168083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.168083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.784578 (E_RNA) where: Base-Base interactions energy: -778.092 where: short stacking energy: -357.082 Base-Backbone interact. energy: -3.306 local terms energy: -371.386346 where: bonds (distance) C4'-P energy: -68.048 bonds (distance) P-C4' energy: -75.202 flat angles C4'-P-C4' energy: -67.267 flat angles P-C4'-P energy: -57.189 tors. eta vs tors. theta energy: -103.681 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: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1097.895620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.895620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.419727 (E_RNA) where: Base-Base interactions energy: -752.650 where: short stacking energy: -327.406 Base-Backbone interact. energy: -0.519 local terms energy: -347.250507 where: bonds (distance) C4'-P energy: -56.178 bonds (distance) P-C4' energy: -63.643 flat angles C4'-P-C4' energy: -74.503 flat angles P-C4'-P energy: -51.911 tors. eta vs tors. theta energy: -101.016 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: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1036.017747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.017747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.403981 (E_RNA) where: Base-Base interactions energy: -698.363 where: short stacking energy: -327.437 Base-Backbone interact. energy: -1.217 local terms energy: -336.823664 where: bonds (distance) C4'-P energy: -66.401 bonds (distance) P-C4' energy: -57.017 flat angles C4'-P-C4' energy: -69.896 flat angles P-C4'-P energy: -45.058 tors. eta vs tors. theta energy: -98.452 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -960.791796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.791796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.341332 (E_RNA) where: Base-Base interactions energy: -647.828 where: short stacking energy: -301.222 Base-Backbone interact. energy: 0.652 local terms energy: -314.164855 where: bonds (distance) C4'-P energy: -56.505 bonds (distance) P-C4' energy: -58.718 flat angles C4'-P-C4' energy: -62.957 flat angles P-C4'-P energy: -44.676 tors. eta vs tors. theta energy: -91.309 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: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -949.595261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.595261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.340935 (E_RNA) where: Base-Base interactions energy: -640.137 where: short stacking energy: -286.114 Base-Backbone interact. energy: 0.355 local terms energy: -310.559086 where: bonds (distance) C4'-P energy: -63.408 bonds (distance) P-C4' energy: -62.580 flat angles C4'-P-C4' energy: -60.948 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -87.703 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: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -928.837710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.837710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.614708 (E_RNA) where: Base-Base interactions energy: -622.642 where: short stacking energy: -266.846 Base-Backbone interact. energy: 0.571 local terms energy: -307.543060 where: bonds (distance) C4'-P energy: -53.111 bonds (distance) P-C4' energy: -59.284 flat angles C4'-P-C4' energy: -68.580 flat angles P-C4'-P energy: -47.103 tors. eta vs tors. theta energy: -79.465 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: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -837.677916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.677916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.774239 (E_RNA) where: Base-Base interactions energy: -550.842 where: short stacking energy: -231.623 Base-Backbone interact. energy: -1.001 local terms energy: -286.931442 where: bonds (distance) C4'-P energy: -62.116 bonds (distance) P-C4' energy: -60.863 flat angles C4'-P-C4' energy: -61.406 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -65.771 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: 276 Temperature: 1.250000 Total energy: -847.847584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.847584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.385168 (E_RNA) where: Base-Base interactions energy: -569.936 where: short stacking energy: -235.023 Base-Backbone interact. energy: -1.467 local terms energy: -277.982666 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -59.118 flat angles C4'-P-C4' energy: -65.679 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -67.190 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: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -796.739144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.739144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.860186 (E_RNA) where: Base-Base interactions energy: -561.375 where: short stacking energy: -214.443 Base-Backbone interact. energy: -2.174 local terms energy: -234.310472 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -62.205 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -52.718 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: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -773.551512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.551512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.943701 (E_RNA) where: Base-Base interactions energy: -547.881 where: short stacking energy: -227.972 Base-Backbone interact. energy: -1.013 local terms energy: -225.049649 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -53.908 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: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1159.456917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.456917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.156368 (E_RNA) where: Base-Base interactions energy: -806.107 where: short stacking energy: -352.096 Base-Backbone interact. energy: 0.049 local terms energy: -354.097993 where: bonds (distance) C4'-P energy: -62.434 bonds (distance) P-C4' energy: -63.897 flat angles C4'-P-C4' energy: -77.822 flat angles P-C4'-P energy: -45.708 tors. eta vs tors. theta energy: -104.238 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: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1097.694399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.694399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.733349 (E_RNA) where: Base-Base interactions energy: -743.254 where: short stacking energy: -324.691 Base-Backbone interact. energy: -0.627 local terms energy: -358.852074 where: bonds (distance) C4'-P energy: -69.008 bonds (distance) P-C4' energy: -64.577 flat angles C4'-P-C4' energy: -73.071 flat angles P-C4'-P energy: -50.683 tors. eta vs tors. theta energy: -101.513 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: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1023.229266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.229266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.320562 (E_RNA) where: Base-Base interactions energy: -696.341 where: short stacking energy: -297.936 Base-Backbone interact. energy: 2.139 local terms energy: -330.119357 where: bonds (distance) C4'-P energy: -71.254 bonds (distance) P-C4' energy: -58.593 flat angles C4'-P-C4' energy: -69.996 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: -89.349 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: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -989.078960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.078960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.531232 (E_RNA) where: Base-Base interactions energy: -669.680 where: short stacking energy: -271.447 Base-Backbone interact. energy: -0.282 local terms energy: -320.569203 where: bonds (distance) C4'-P energy: -67.657 bonds (distance) P-C4' energy: -59.790 flat angles C4'-P-C4' energy: -61.332 flat angles P-C4'-P energy: -47.991 tors. eta vs tors. theta energy: -83.798 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -941.021217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.021217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.372054 (E_RNA) where: Base-Base interactions energy: -638.107 where: short stacking energy: -274.345 Base-Backbone interact. energy: 7.040 local terms energy: -311.305261 where: bonds (distance) C4'-P energy: -57.825 bonds (distance) P-C4' energy: -63.331 flat angles C4'-P-C4' energy: -60.547 flat angles P-C4'-P energy: -54.049 tors. eta vs tors. theta energy: -75.553 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: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -887.608644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.608644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.907904 (E_RNA) where: Base-Base interactions energy: -609.928 where: short stacking energy: -270.892 Base-Backbone interact. energy: 0.400 local terms energy: -278.379795 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -55.723 flat angles C4'-P-C4' energy: -59.555 flat angles P-C4'-P energy: -46.306 tors. eta vs tors. theta energy: -72.422 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: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -860.916430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.916430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.329470 (E_RNA) where: Base-Base interactions energy: -568.021 where: short stacking energy: -255.149 Base-Backbone interact. energy: -1.260 local terms energy: -293.048219 where: bonds (distance) C4'-P energy: -55.980 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -66.846 flat angles P-C4'-P energy: -44.841 tors. eta vs tors. theta energy: -70.703 Dist. restrs. and SS energy: 1.413 (S_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: 277 Temperature: 1.250000 Total energy: -834.873173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.873173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.811163 (E_RNA) where: Base-Base interactions energy: -555.714 where: short stacking energy: -236.816 Base-Backbone interact. energy: -1.297 local terms energy: -278.800250 where: bonds (distance) C4'-P energy: -60.083 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -63.401 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -59.986 Dist. restrs. and SS energy: 0.938 (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: 277 Temperature: 1.300000 Total energy: -819.339890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.339890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.827994 (E_RNA) where: Base-Base interactions energy: -542.244 where: short stacking energy: -239.007 Base-Backbone interact. energy: -1.837 local terms energy: -275.747693 where: bonds (distance) C4'-P energy: -58.941 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -61.316 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -64.970 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: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -770.432224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.432224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.267086 (E_RNA) where: Base-Base interactions energy: -536.626 where: short stacking energy: -229.590 Base-Backbone interact. energy: 2.685 local terms energy: -237.325869 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -44.447 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.835 (S_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: 278 Temperature: 0.900000 Total energy: -1134.997014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.997014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.475272 (E_RNA) where: Base-Base interactions energy: -786.470 where: short stacking energy: -331.739 Base-Backbone interact. energy: 1.572 local terms energy: -350.576500 where: bonds (distance) C4'-P energy: -59.380 bonds (distance) P-C4' energy: -61.573 flat angles C4'-P-C4' energy: -78.330 flat angles P-C4'-P energy: -53.804 tors. eta vs tors. theta energy: -97.490 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: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1086.075483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.075483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.978590 (E_RNA) where: Base-Base interactions energy: -751.970 where: short stacking energy: -326.597 Base-Backbone interact. energy: -1.913 local terms energy: -333.096001 where: bonds (distance) C4'-P energy: -60.922 bonds (distance) P-C4' energy: -61.347 flat angles C4'-P-C4' energy: -68.283 flat angles P-C4'-P energy: -39.497 tors. eta vs tors. theta energy: -103.047 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: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1027.135800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.135800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.723620 (E_RNA) where: Base-Base interactions energy: -693.435 where: short stacking energy: -302.566 Base-Backbone interact. energy: -0.969 local terms energy: -333.319898 where: bonds (distance) C4'-P energy: -70.523 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -67.776 flat angles P-C4'-P energy: -50.396 tors. eta vs tors. theta energy: -94.859 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: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1002.813063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.813063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.458569 (E_RNA) where: Base-Base interactions energy: -673.365 where: short stacking energy: -303.581 Base-Backbone interact. energy: -2.363 local terms energy: -328.730612 where: bonds (distance) C4'-P energy: -63.080 bonds (distance) P-C4' energy: -65.386 flat angles C4'-P-C4' energy: -64.051 flat angles P-C4'-P energy: -45.975 tors. eta vs tors. theta energy: -90.238 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -962.465667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.465667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.396903 (E_RNA) where: Base-Base interactions energy: -638.523 where: short stacking energy: -284.409 Base-Backbone interact. energy: -2.421 local terms energy: -323.453167 where: bonds (distance) C4'-P energy: -56.814 bonds (distance) P-C4' energy: -63.079 flat angles C4'-P-C4' energy: -65.310 flat angles P-C4'-P energy: -44.119 tors. eta vs tors. theta energy: -94.131 Dist. restrs. and SS energy: 1.931 (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: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -852.453869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.453869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.205391 (E_RNA) where: Base-Base interactions energy: -567.328 where: short stacking energy: -254.394 Base-Backbone interact. energy: -2.547 local terms energy: -283.330083 where: bonds (distance) C4'-P energy: -52.980 bonds (distance) P-C4' energy: -65.727 flat angles C4'-P-C4' energy: -64.181 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -62.959 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: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -825.194702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.194702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.189743 (E_RNA) where: Base-Base interactions energy: -542.854 where: short stacking energy: -233.630 Base-Backbone interact. energy: 1.304 local terms energy: -285.640240 where: bonds (distance) C4'-P energy: -60.443 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -61.532 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -67.115 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: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -837.872653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.872653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.160351 (E_RNA) where: Base-Base interactions energy: -571.912 where: short stacking energy: -249.490 Base-Backbone interact. energy: -2.446 local terms energy: -264.802778 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -64.524 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -56.045 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: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -815.719129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.719129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.152516 (E_RNA) where: Base-Base interactions energy: -544.560 where: short stacking energy: -233.300 Base-Backbone interact. energy: -0.121 local terms energy: -272.472124 where: bonds (distance) C4'-P energy: -54.043 bonds (distance) P-C4' energy: -56.486 flat angles C4'-P-C4' energy: -60.241 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -72.019 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: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -745.515208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.515208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.491919 (E_RNA) where: Base-Base interactions energy: -505.226 where: short stacking energy: -202.392 Base-Backbone interact. energy: 1.097 local terms energy: -243.363028 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -54.689 flat angles C4'-P-C4' energy: -60.340 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -46.584 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: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1145.706963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.706963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.210894 (E_RNA) where: Base-Base interactions energy: -777.758 where: short stacking energy: -339.847 Base-Backbone interact. energy: -2.219 local terms energy: -366.233804 where: bonds (distance) C4'-P energy: -66.048 bonds (distance) P-C4' energy: -69.337 flat angles C4'-P-C4' energy: -76.551 flat angles P-C4'-P energy: -51.512 tors. eta vs tors. theta energy: -102.786 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: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1089.358150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.358150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.072052 (E_RNA) where: Base-Base interactions energy: -760.808 where: short stacking energy: -345.286 Base-Backbone interact. energy: -0.094 local terms energy: -330.169614 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -62.356 flat angles C4'-P-C4' energy: -68.916 flat angles P-C4'-P energy: -46.046 tors. eta vs tors. theta energy: -100.337 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1028.264592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.264592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.220773 (E_RNA) where: Base-Base interactions energy: -703.221 where: short stacking energy: -322.180 Base-Backbone interact. energy: -0.270 local terms energy: -325.728980 where: bonds (distance) C4'-P energy: -60.484 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -70.482 flat angles P-C4'-P energy: -50.748 tors. eta vs tors. theta energy: -88.034 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: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -987.446473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.446473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.947930 (E_RNA) where: Base-Base interactions energy: -690.052 where: short stacking energy: -292.852 Base-Backbone interact. energy: -1.582 local terms energy: -297.314391 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -63.552 flat angles C4'-P-C4' energy: -62.614 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -87.384 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: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -974.119629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.119629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.558884 (E_RNA) where: Base-Base interactions energy: -661.337 where: short stacking energy: -292.665 Base-Backbone interact. energy: -0.500 local terms energy: -313.722155 where: bonds (distance) C4'-P energy: -64.838 bonds (distance) P-C4' energy: -48.683 flat angles C4'-P-C4' energy: -62.048 flat angles P-C4'-P energy: -53.188 tors. eta vs tors. theta energy: -84.965 Dist. restrs. and SS energy: 1.439 (S_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: 279 Temperature: 1.150000 Total energy: -881.412319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.412319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.343204 (E_RNA) where: Base-Base interactions energy: -612.030 where: short stacking energy: -275.596 Base-Backbone interact. energy: -1.746 local terms energy: -268.566839 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -63.343 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -75.577 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: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -848.142440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.142440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.124045 (E_RNA) where: Base-Base interactions energy: -577.838 where: short stacking energy: -257.567 Base-Backbone interact. energy: 2.208 local terms energy: -273.493950 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -60.492 flat angles C4'-P-C4' energy: -57.901 flat angles P-C4'-P energy: -47.508 tors. eta vs tors. theta energy: -58.739 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: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -831.742924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.742924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.724159 (E_RNA) where: Base-Base interactions energy: -564.434 where: short stacking energy: -245.377 Base-Backbone interact. energy: -0.404 local terms energy: -267.886457 where: bonds (distance) C4'-P energy: -56.073 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -61.948 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: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -783.228362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.228362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.944801 (E_RNA) where: Base-Base interactions energy: -516.464 where: short stacking energy: -223.447 Base-Backbone interact. energy: -0.212 local terms energy: -267.268540 where: bonds (distance) C4'-P energy: -54.343 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -57.600 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -62.567 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: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -761.082965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.082965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.893534 (E_RNA) where: Base-Base interactions energy: -527.991 where: short stacking energy: -225.924 Base-Backbone interact. energy: -1.697 local terms energy: -232.205631 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -53.867 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -55.433 Dist. restrs. and SS energy: 0.811 (S_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: 280 Temperature: 0.900000 Total energy: -1147.276719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.276719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.477551 (E_RNA) where: Base-Base interactions energy: -789.024 where: short stacking energy: -338.258 Base-Backbone interact. energy: -2.776 local terms energy: -355.676955 where: bonds (distance) C4'-P energy: -62.855 bonds (distance) P-C4' energy: -65.099 flat angles C4'-P-C4' energy: -74.997 flat angles P-C4'-P energy: -47.311 tors. eta vs tors. theta energy: -105.415 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1074.121082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.121082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.634038 (E_RNA) where: Base-Base interactions energy: -757.042 where: short stacking energy: -323.682 Base-Backbone interact. energy: -2.802 local terms energy: -314.789587 where: bonds (distance) C4'-P energy: -62.480 bonds (distance) P-C4' energy: -61.608 flat angles C4'-P-C4' energy: -54.402 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -96.013 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: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1039.400816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.400816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.691982 (E_RNA) where: Base-Base interactions energy: -706.535 where: short stacking energy: -306.060 Base-Backbone interact. energy: 0.634 local terms energy: -334.790600 where: bonds (distance) C4'-P energy: -64.638 bonds (distance) P-C4' energy: -56.181 flat angles C4'-P-C4' energy: -67.863 flat angles P-C4'-P energy: -53.474 tors. eta vs tors. theta energy: -92.635 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: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -986.447668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.447668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.984534 (E_RNA) where: Base-Base interactions energy: -654.831 where: short stacking energy: -292.719 Base-Backbone interact. energy: 2.020 local terms energy: -335.173537 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -75.785 flat angles C4'-P-C4' energy: -68.381 flat angles P-C4'-P energy: -52.649 tors. eta vs tors. theta energy: -85.347 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: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -982.796822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.796822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.928664 (E_RNA) where: Base-Base interactions energy: -660.243 where: short stacking energy: -293.478 Base-Backbone interact. energy: -0.468 local terms energy: -326.216814 where: bonds (distance) C4'-P energy: -65.095 bonds (distance) P-C4' energy: -71.080 flat angles C4'-P-C4' energy: -66.970 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -85.844 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: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -901.865640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.865640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.052686 (E_RNA) where: Base-Base interactions energy: -624.172 where: short stacking energy: -273.362 Base-Backbone interact. energy: -0.086 local terms energy: -278.794061 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -61.578 flat angles P-C4'-P energy: -45.403 tors. eta vs tors. theta energy: -73.922 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: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -885.899849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.899849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.062449 (E_RNA) where: Base-Base interactions energy: -589.917 where: short stacking energy: -255.521 Base-Backbone interact. energy: 1.468 local terms energy: -298.613429 where: bonds (distance) C4'-P energy: -62.009 bonds (distance) P-C4' energy: -59.030 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -47.931 tors. eta vs tors. theta energy: -71.906 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: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -798.075388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.075388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.129532 (E_RNA) where: Base-Base interactions energy: -534.211 where: short stacking energy: -219.917 Base-Backbone interact. energy: -0.702 local terms energy: -264.216998 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -67.799 flat angles C4'-P-C4' energy: -51.610 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -58.627 Dist. restrs. and SS energy: 1.054 (S_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: 280 Temperature: 1.300000 Total energy: -806.838122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.838122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.661856 (E_RNA) where: Base-Base interactions energy: -541.792 where: short stacking energy: -240.875 Base-Backbone interact. energy: -1.698 local terms energy: -265.171159 where: bonds (distance) C4'-P energy: -56.411 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -58.594 flat angles P-C4'-P energy: -43.663 tors. eta vs tors. theta energy: -57.992 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: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -768.090392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.090392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.972138 (E_RNA) where: Base-Base interactions energy: -522.348 where: short stacking energy: -238.855 Base-Backbone interact. energy: -1.269 local terms energy: -246.355941 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -56.067 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: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1109.487538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.487538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.794982 (E_RNA) where: Base-Base interactions energy: -761.420 where: short stacking energy: -320.089 Base-Backbone interact. energy: -0.240 local terms energy: -348.135620 where: bonds (distance) C4'-P energy: -66.525 bonds (distance) P-C4' energy: -64.295 flat angles C4'-P-C4' energy: -67.103 flat angles P-C4'-P energy: -51.598 tors. eta vs tors. theta energy: -98.614 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: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1065.500335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.500335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.911274 (E_RNA) where: Base-Base interactions energy: -708.450 where: short stacking energy: -318.244 Base-Backbone interact. energy: -0.611 local terms energy: -357.850068 where: bonds (distance) C4'-P energy: -67.793 bonds (distance) P-C4' energy: -66.788 flat angles C4'-P-C4' energy: -72.628 flat angles P-C4'-P energy: -48.135 tors. eta vs tors. theta energy: -102.507 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: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1056.763099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.763099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.928231 (E_RNA) where: Base-Base interactions energy: -743.236 where: short stacking energy: -321.041 Base-Backbone interact. energy: -2.122 local terms energy: -312.570103 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -59.153 flat angles C4'-P-C4' energy: -66.620 flat angles P-C4'-P energy: -47.753 tors. eta vs tors. theta energy: -94.295 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: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1020.128973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.128973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.519213 (E_RNA) where: Base-Base interactions energy: -690.757 where: short stacking energy: -312.372 Base-Backbone interact. energy: 1.792 local terms energy: -332.553760 where: bonds (distance) C4'-P energy: -55.755 bonds (distance) P-C4' energy: -66.936 flat angles C4'-P-C4' energy: -68.888 flat angles P-C4'-P energy: -45.872 tors. eta vs tors. theta energy: -95.103 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: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -952.569790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.569790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.119717 (E_RNA) where: Base-Base interactions energy: -632.218 where: short stacking energy: -291.830 Base-Backbone interact. energy: -0.335 local terms energy: -321.566241 where: bonds (distance) C4'-P energy: -55.628 bonds (distance) P-C4' energy: -60.534 flat angles C4'-P-C4' energy: -68.387 flat angles P-C4'-P energy: -47.072 tors. eta vs tors. theta energy: -89.946 Dist. restrs. and SS energy: 1.550 (S_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: 281 Temperature: 1.150000 Total energy: -925.276266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.276266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.367180 (E_RNA) where: Base-Base interactions energy: -626.639 where: short stacking energy: -259.772 Base-Backbone interact. energy: -1.813 local terms energy: -297.915694 where: bonds (distance) C4'-P energy: -53.381 bonds (distance) P-C4' energy: -59.692 flat angles C4'-P-C4' energy: -64.265 flat angles P-C4'-P energy: -44.188 tors. eta vs tors. theta energy: -76.389 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: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -861.786846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.786846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.099916 (E_RNA) where: Base-Base interactions energy: -598.002 where: short stacking energy: -261.915 Base-Backbone interact. energy: 1.087 local terms energy: -266.185012 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -64.069 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -69.357 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -806.805434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.805434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.053005 (E_RNA) where: Base-Base interactions energy: -545.536 where: short stacking energy: -229.248 Base-Backbone interact. energy: 0.773 local terms energy: -263.289601 where: bonds (distance) C4'-P energy: -53.524 bonds (distance) P-C4' energy: -54.956 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -41.297 tors. eta vs tors. theta energy: -60.507 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. 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: -772.830973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.830973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.915264 (E_RNA) where: Base-Base interactions energy: -521.764 where: short stacking energy: -215.345 Base-Backbone interact. energy: -1.125 local terms energy: -254.025699 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -53.732 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -59.460 Dist. restrs. and SS energy: 4.084 (S_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: 281 Temperature: 1.350000 Total energy: -762.123083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.123083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.144868 (E_RNA) where: Base-Base interactions energy: -529.215 where: short stacking energy: -239.157 Base-Backbone interact. energy: 2.449 local terms energy: -236.378577 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -53.207 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -52.389 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: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1130.146629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.146629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.793109 (E_RNA) where: Base-Base interactions energy: -797.664 where: short stacking energy: -332.597 Base-Backbone interact. energy: 2.101 local terms energy: -335.229645 where: bonds (distance) C4'-P energy: -67.341 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -71.197 flat angles P-C4'-P energy: -53.824 tors. eta vs tors. theta energy: -93.026 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: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1049.485865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.485865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.890045 (E_RNA) where: Base-Base interactions energy: -715.717 where: short stacking energy: -319.970 Base-Backbone interact. energy: 0.856 local terms energy: -335.028620 where: bonds (distance) C4'-P energy: -65.156 bonds (distance) P-C4' energy: -59.740 flat angles C4'-P-C4' energy: -71.977 flat angles P-C4'-P energy: -47.398 tors. eta vs tors. theta energy: -90.758 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: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1086.168327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.168327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.077290 (E_RNA) where: Base-Base interactions energy: -734.551 where: short stacking energy: -318.187 Base-Backbone interact. energy: -3.824 local terms energy: -348.702246 where: bonds (distance) C4'-P energy: -67.554 bonds (distance) P-C4' energy: -67.602 flat angles C4'-P-C4' energy: -71.733 flat angles P-C4'-P energy: -44.316 tors. eta vs tors. theta energy: -97.497 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: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1028.173322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.173322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.774156 (E_RNA) where: Base-Base interactions energy: -711.673 where: short stacking energy: -329.164 Base-Backbone interact. energy: -0.874 local terms energy: -317.226796 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -60.185 flat angles C4'-P-C4' energy: -69.745 flat angles P-C4'-P energy: -43.029 tors. eta vs tors. theta energy: -96.810 Dist. restrs. and SS energy: 1.601 (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: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -938.498581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.498581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.879559 (E_RNA) where: Base-Base interactions energy: -635.258 where: short stacking energy: -292.501 Base-Backbone interact. energy: -0.202 local terms energy: -304.420036 where: bonds (distance) C4'-P energy: -66.932 bonds (distance) P-C4' energy: -56.867 flat angles C4'-P-C4' energy: -56.863 flat angles P-C4'-P energy: -41.538 tors. eta vs tors. theta energy: -82.221 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: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -905.369714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.369714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.379032 (E_RNA) where: Base-Base interactions energy: -631.320 where: short stacking energy: -267.412 Base-Backbone interact. energy: 0.397 local terms energy: -275.455794 where: bonds (distance) C4'-P energy: -53.955 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -60.883 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -69.460 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: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -846.937066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.937066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.641559 (E_RNA) where: Base-Base interactions energy: -594.833 where: short stacking energy: -252.276 Base-Backbone interact. energy: -1.467 local terms energy: -251.341403 where: bonds (distance) C4'-P energy: -53.124 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -65.930 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -53.975 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: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -815.459565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.459565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.569600 (E_RNA) where: Base-Base interactions energy: -546.058 where: short stacking energy: -228.465 Base-Backbone interact. energy: 2.760 local terms energy: -273.272397 where: bonds (distance) C4'-P energy: -54.610 bonds (distance) P-C4' energy: -62.027 flat angles C4'-P-C4' energy: -67.811 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -59.169 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: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -817.018228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.018228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.457950 (E_RNA) where: Base-Base interactions energy: -548.535 where: short stacking energy: -232.588 Base-Backbone interact. energy: 1.601 local terms energy: -272.524567 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -67.340 flat angles P-C4'-P energy: -46.404 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 2.440 (S_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: 282 Temperature: 1.350000 Total energy: -775.019477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.019477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.570944 (E_RNA) where: Base-Base interactions energy: -525.166 where: short stacking energy: -216.711 Base-Backbone interact. energy: -3.193 local terms energy: -247.212172 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -55.804 flat angles C4'-P-C4' energy: -55.654 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -60.835 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: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1136.074055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.074055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.561406 (E_RNA) where: Base-Base interactions energy: -772.779 where: short stacking energy: -322.457 Base-Backbone interact. energy: -3.061 local terms energy: -360.721128 where: bonds (distance) C4'-P energy: -66.447 bonds (distance) P-C4' energy: -68.953 flat angles C4'-P-C4' energy: -73.521 flat angles P-C4'-P energy: -57.387 tors. eta vs tors. theta energy: -94.414 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: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1060.538492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.538492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.176108 (E_RNA) where: Base-Base interactions energy: -729.473 where: short stacking energy: -335.222 Base-Backbone interact. energy: -1.708 local terms energy: -329.994605 where: bonds (distance) C4'-P energy: -68.509 bonds (distance) P-C4' energy: -59.394 flat angles C4'-P-C4' energy: -69.425 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -90.777 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: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1057.605426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.605426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.788540 (E_RNA) where: Base-Base interactions energy: -718.678 where: short stacking energy: -306.067 Base-Backbone interact. energy: -1.376 local terms energy: -339.735137 where: bonds (distance) C4'-P energy: -58.016 bonds (distance) P-C4' energy: -64.815 flat angles C4'-P-C4' energy: -71.896 flat angles P-C4'-P energy: -47.889 tors. eta vs tors. theta energy: -97.120 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: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1021.096801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.096801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.532409 (E_RNA) where: Base-Base interactions energy: -684.572 where: short stacking energy: -295.403 Base-Backbone interact. energy: -0.456 local terms energy: -337.504508 where: bonds (distance) C4'-P energy: -59.370 bonds (distance) P-C4' energy: -63.863 flat angles C4'-P-C4' energy: -71.139 flat angles P-C4'-P energy: -55.803 tors. eta vs tors. theta energy: -87.329 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: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -950.696674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.696674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.589657 (E_RNA) where: Base-Base interactions energy: -647.483 where: short stacking energy: -287.389 Base-Backbone interact. energy: -0.508 local terms energy: -304.598308 where: bonds (distance) C4'-P energy: -61.147 bonds (distance) P-C4' energy: -52.026 flat angles C4'-P-C4' energy: -65.168 flat angles P-C4'-P energy: -50.564 tors. eta vs tors. theta energy: -75.693 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: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -869.076211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.076211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.009745 (E_RNA) where: Base-Base interactions energy: -579.102 where: short stacking energy: -262.841 Base-Backbone interact. energy: 1.141 local terms energy: -292.048962 where: bonds (distance) C4'-P energy: -62.897 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -65.938 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -80.969 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: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -849.072402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.072402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.139986 (E_RNA) where: Base-Base interactions energy: -589.008 where: short stacking energy: -251.694 Base-Backbone interact. energy: -1.423 local terms energy: -260.709187 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -57.911 flat angles C4'-P-C4' energy: -71.058 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -64.450 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: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -828.849733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.849733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.384277 (E_RNA) where: Base-Base interactions energy: -554.188 where: short stacking energy: -229.802 Base-Backbone interact. energy: -3.102 local terms energy: -272.093975 where: bonds (distance) C4'-P energy: -60.961 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -63.249 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -58.546 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: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -753.430611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.430611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.454423 (E_RNA) where: Base-Base interactions energy: -543.270 where: short stacking energy: -229.179 Base-Backbone interact. energy: 2.385 local terms energy: -213.570161 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -50.717 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: 283 Temperature: 1.350000 Total energy: -743.597911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.597911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.398644 (E_RNA) where: Base-Base interactions energy: -525.456 where: short stacking energy: -206.158 Base-Backbone interact. energy: -0.670 local terms energy: -219.273220 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 1.801 (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: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1133.097226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.097226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.083626 (E_RNA) where: Base-Base interactions energy: -794.437 where: short stacking energy: -320.001 Base-Backbone interact. energy: -0.864 local terms energy: -339.782692 where: bonds (distance) C4'-P energy: -63.472 bonds (distance) P-C4' energy: -67.709 flat angles C4'-P-C4' energy: -67.265 flat angles P-C4'-P energy: -45.850 tors. eta vs tors. theta energy: -95.487 Dist. restrs. and SS energy: 1.986 (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: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1068.703806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.703806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.245869 (E_RNA) where: Base-Base interactions energy: -725.102 where: short stacking energy: -344.166 Base-Backbone interact. energy: 0.621 local terms energy: -344.764982 where: bonds (distance) C4'-P energy: -60.703 bonds (distance) P-C4' energy: -57.647 flat angles C4'-P-C4' energy: -72.998 flat angles P-C4'-P energy: -52.978 tors. eta vs tors. theta energy: -100.439 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: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1056.097801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.097801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.709558 (E_RNA) where: Base-Base interactions energy: -704.922 where: short stacking energy: -314.774 Base-Backbone interact. energy: -0.725 local terms energy: -351.062724 where: bonds (distance) C4'-P energy: -61.285 bonds (distance) P-C4' energy: -63.098 flat angles C4'-P-C4' energy: -77.090 flat angles P-C4'-P energy: -57.581 tors. eta vs tors. theta energy: -92.009 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: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1011.665080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.665080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.363535 (E_RNA) where: Base-Base interactions energy: -694.245 where: short stacking energy: -306.620 Base-Backbone interact. energy: -0.680 local terms energy: -318.438560 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -61.117 flat angles C4'-P-C4' energy: -73.640 flat angles P-C4'-P energy: -43.011 tors. eta vs tors. theta energy: -87.659 Dist. restrs. and SS energy: 1.698 (S_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: 284 Temperature: 1.100000 Total energy: -939.147122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.147122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.958619 (E_RNA) where: Base-Base interactions energy: -638.266 where: short stacking energy: -274.920 Base-Backbone interact. energy: -0.083 local terms energy: -302.609737 where: bonds (distance) C4'-P energy: -62.280 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -61.339 flat angles P-C4'-P energy: -45.701 tors. eta vs tors. theta energy: -81.148 Dist. restrs. and SS energy: 1.811 (S_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: 284 Temperature: 1.150000 Total energy: -906.188642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.188642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.671382 (E_RNA) where: Base-Base interactions energy: -612.038 where: short stacking energy: -278.472 Base-Backbone interact. energy: -0.410 local terms energy: -294.223514 where: bonds (distance) C4'-P energy: -60.362 bonds (distance) P-C4' energy: -62.962 flat angles C4'-P-C4' energy: -59.723 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -71.957 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: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -853.088686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.088686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.415001 (E_RNA) where: Base-Base interactions energy: -576.174 where: short stacking energy: -239.364 Base-Backbone interact. energy: -1.999 local terms energy: -275.241726 where: bonds (distance) C4'-P energy: -61.696 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -60.127 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -63.202 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: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -834.715830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.715830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.961053 (E_RNA) where: Base-Base interactions energy: -548.464 where: short stacking energy: -234.618 Base-Backbone interact. energy: -0.706 local terms energy: -286.791441 where: bonds (distance) C4'-P energy: -56.407 bonds (distance) P-C4' energy: -56.555 flat angles C4'-P-C4' energy: -63.189 flat angles P-C4'-P energy: -44.758 tors. eta vs tors. theta energy: -65.883 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: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -789.728901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.728901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.225757 (E_RNA) where: Base-Base interactions energy: -536.276 where: short stacking energy: -224.788 Base-Backbone interact. energy: 0.273 local terms energy: -257.222265 where: bonds (distance) C4'-P energy: -62.055 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 3.497 (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: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -730.844813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.844813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.081149 (E_RNA) where: Base-Base interactions energy: -495.434 where: short stacking energy: -206.427 Base-Backbone interact. energy: -1.987 local terms energy: -236.660503 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -59.512 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 3.236 (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: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1144.325306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.325306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.543970 (E_RNA) where: Base-Base interactions energy: -765.880 where: short stacking energy: -337.958 Base-Backbone interact. energy: -2.811 local terms energy: -376.852751 where: bonds (distance) C4'-P energy: -70.279 bonds (distance) P-C4' energy: -67.896 flat angles C4'-P-C4' energy: -82.105 flat angles P-C4'-P energy: -57.017 tors. eta vs tors. theta energy: -99.557 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: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1076.654458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.654458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.416375 (E_RNA) where: Base-Base interactions energy: -725.333 where: short stacking energy: -341.779 Base-Backbone interact. energy: 0.018 local terms energy: -352.101197 where: bonds (distance) C4'-P energy: -69.137 bonds (distance) P-C4' energy: -60.843 flat angles C4'-P-C4' energy: -74.707 flat angles P-C4'-P energy: -51.545 tors. eta vs tors. theta energy: -95.870 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: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1064.557770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.557770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.139577 (E_RNA) where: Base-Base interactions energy: -735.912 where: short stacking energy: -323.484 Base-Backbone interact. energy: -3.164 local terms energy: -326.063955 where: bonds (distance) C4'-P energy: -54.998 bonds (distance) P-C4' energy: -61.079 flat angles C4'-P-C4' energy: -66.171 flat angles P-C4'-P energy: -50.878 tors. eta vs tors. theta energy: -92.938 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: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1029.914754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.914754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.491599 (E_RNA) where: Base-Base interactions energy: -689.062 where: short stacking energy: -304.747 Base-Backbone interact. energy: -0.817 local terms energy: -340.613045 where: bonds (distance) C4'-P energy: -63.328 bonds (distance) P-C4' energy: -70.655 flat angles C4'-P-C4' energy: -65.944 flat angles P-C4'-P energy: -45.868 tors. eta vs tors. theta energy: -94.818 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: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1004.721798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.721798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.604314 (E_RNA) where: Base-Base interactions energy: -669.867 where: short stacking energy: -289.301 Base-Backbone interact. energy: -0.512 local terms energy: -335.225422 where: bonds (distance) C4'-P energy: -60.368 bonds (distance) P-C4' energy: -69.661 flat angles C4'-P-C4' energy: -61.499 flat angles P-C4'-P energy: -48.514 tors. eta vs tors. theta energy: -95.183 Dist. restrs. and SS energy: 0.883 (S_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: -874.468859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.468859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.291264 (E_RNA) where: Base-Base interactions energy: -581.524 where: short stacking energy: -270.107 Base-Backbone interact. energy: -0.215 local terms energy: -293.552004 where: bonds (distance) C4'-P energy: -52.694 bonds (distance) P-C4' energy: -69.078 flat angles C4'-P-C4' energy: -65.181 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -74.453 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: 285 Temperature: 1.200000 Total energy: -833.030701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.030701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.735088 (E_RNA) where: Base-Base interactions energy: -557.986 where: short stacking energy: -249.060 Base-Backbone interact. energy: -0.830 local terms energy: -274.919177 where: bonds (distance) C4'-P energy: -52.369 bonds (distance) P-C4' energy: -62.218 flat angles C4'-P-C4' energy: -63.781 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -57.073 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: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -812.720750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.720750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.320833 (E_RNA) where: Base-Base interactions energy: -554.655 where: short stacking energy: -240.558 Base-Backbone interact. energy: 1.141 local terms energy: -260.807407 where: bonds (distance) C4'-P energy: -57.816 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -68.881 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -771.514052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.514052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.218466 (E_RNA) where: Base-Base interactions energy: -527.873 where: short stacking energy: -220.372 Base-Backbone interact. energy: -1.116 local terms energy: -243.229200 where: bonds (distance) C4'-P energy: -53.614 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -49.510 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: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -780.231526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.231526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.044389 (E_RNA) where: Base-Base interactions energy: -536.241 where: short stacking energy: -209.886 Base-Backbone interact. energy: -1.683 local terms energy: -244.120171 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -60.899 flat angles C4'-P-C4' energy: -58.169 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -53.437 Dist. restrs. and SS energy: 1.813 (S_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: 286 Temperature: 0.900000 Total energy: -1141.986364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.986364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.201202 (E_RNA) where: Base-Base interactions energy: -778.578 where: short stacking energy: -329.109 Base-Backbone interact. energy: -1.147 local terms energy: -363.476268 where: bonds (distance) C4'-P energy: -69.275 bonds (distance) P-C4' energy: -63.573 flat angles C4'-P-C4' energy: -73.414 flat angles P-C4'-P energy: -53.228 tors. eta vs tors. theta energy: -103.985 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: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1076.557268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.557268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.862919 (E_RNA) where: Base-Base interactions energy: -735.251 where: short stacking energy: -338.819 Base-Backbone interact. energy: -3.136 local terms energy: -338.475584 where: bonds (distance) C4'-P energy: -62.178 bonds (distance) P-C4' energy: -53.470 flat angles C4'-P-C4' energy: -73.270 flat angles P-C4'-P energy: -47.830 tors. eta vs tors. theta energy: -101.728 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: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1072.931322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.931322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.222111 (E_RNA) where: Base-Base interactions energy: -730.758 where: short stacking energy: -309.855 Base-Backbone interact. energy: 1.012 local terms energy: -343.476295 where: bonds (distance) C4'-P energy: -62.098 bonds (distance) P-C4' energy: -64.655 flat angles C4'-P-C4' energy: -67.967 flat angles P-C4'-P energy: -56.250 tors. eta vs tors. theta energy: -92.507 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: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1026.058657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.058657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.251894 (E_RNA) where: Base-Base interactions energy: -715.470 where: short stacking energy: -321.160 Base-Backbone interact. energy: -0.927 local terms energy: -311.854772 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -53.975 flat angles C4'-P-C4' energy: -65.957 flat angles P-C4'-P energy: -47.615 tors. eta vs tors. theta energy: -97.203 Dist. restrs. and SS energy: 2.193 (S_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: 286 Temperature: 1.100000 Total energy: -978.390109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.390109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.512012 (E_RNA) where: Base-Base interactions energy: -669.319 where: short stacking energy: -304.323 Base-Backbone interact. energy: -0.191 local terms energy: -310.001917 where: bonds (distance) C4'-P energy: -57.840 bonds (distance) P-C4' energy: -63.676 flat angles C4'-P-C4' energy: -71.455 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -85.716 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: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -879.195521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.195521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.738670 (E_RNA) where: Base-Base interactions energy: -581.829 where: short stacking energy: -261.427 Base-Backbone interact. energy: -0.947 local terms energy: -299.962703 where: bonds (distance) C4'-P energy: -60.765 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -69.724 flat angles P-C4'-P energy: -44.886 tors. eta vs tors. theta energy: -71.197 Dist. restrs. and SS energy: 3.543 (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: 286 Temperature: 1.200000 Total energy: -821.647424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.647424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.676126 (E_RNA) where: Base-Base interactions energy: -541.795 where: short stacking energy: -247.435 Base-Backbone interact. energy: -1.299 local terms energy: -279.582020 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -58.403 flat angles C4'-P-C4' energy: -61.306 flat angles P-C4'-P energy: -41.033 tors. eta vs tors. theta energy: -68.830 Dist. restrs. and SS energy: 1.029 (S_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: 286 Temperature: 1.250000 Total energy: -812.765387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.765387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.298485 (E_RNA) where: Base-Base interactions energy: -551.546 where: short stacking energy: -232.923 Base-Backbone interact. energy: 0.620 local terms energy: -262.372898 where: bonds (distance) C4'-P energy: -52.800 bonds (distance) P-C4' energy: -60.284 flat angles C4'-P-C4' energy: -61.247 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -51.269 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: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -785.647496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.647496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.521034 (E_RNA) where: Base-Base interactions energy: -542.620 where: short stacking energy: -233.017 Base-Backbone interact. energy: -0.006 local terms energy: -243.895488 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -59.769 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -57.716 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: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -746.978370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.978370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.161363 (E_RNA) where: Base-Base interactions energy: -490.769 where: short stacking energy: -200.139 Base-Backbone interact. energy: 0.204 local terms energy: -257.596135 where: bonds (distance) C4'-P energy: -58.461 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -58.069 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -57.089 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: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1124.921300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.921300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.505281 (E_RNA) where: Base-Base interactions energy: -776.145 where: short stacking energy: -340.922 Base-Backbone interact. energy: -0.624 local terms energy: -348.736805 where: bonds (distance) C4'-P energy: -66.861 bonds (distance) P-C4' energy: -61.741 flat angles C4'-P-C4' energy: -70.970 flat angles P-C4'-P energy: -49.539 tors. eta vs tors. theta energy: -99.625 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: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1085.573199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.573199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.530018 (E_RNA) where: Base-Base interactions energy: -736.413 where: short stacking energy: -321.748 Base-Backbone interact. energy: -1.374 local terms energy: -348.742299 where: bonds (distance) C4'-P energy: -69.517 bonds (distance) P-C4' energy: -70.223 flat angles C4'-P-C4' energy: -73.075 flat angles P-C4'-P energy: -42.629 tors. eta vs tors. theta energy: -93.299 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: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1067.302429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.302429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.105510 (E_RNA) where: Base-Base interactions energy: -731.148 where: short stacking energy: -342.192 Base-Backbone interact. energy: -0.415 local terms energy: -336.542836 where: bonds (distance) C4'-P energy: -59.665 bonds (distance) P-C4' energy: -62.500 flat angles C4'-P-C4' energy: -69.613 flat angles P-C4'-P energy: -46.114 tors. eta vs tors. theta energy: -98.650 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: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -985.878565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.878565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.634705 (E_RNA) where: Base-Base interactions energy: -660.177 where: short stacking energy: -285.664 Base-Backbone interact. energy: -2.643 local terms energy: -323.814916 where: bonds (distance) C4'-P energy: -55.996 bonds (distance) P-C4' energy: -62.889 flat angles C4'-P-C4' energy: -66.219 flat angles P-C4'-P energy: -46.708 tors. eta vs tors. theta energy: -92.004 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: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -947.884586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.884586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.351827 (E_RNA) where: Base-Base interactions energy: -646.775 where: short stacking energy: -290.827 Base-Backbone interact. energy: 0.452 local terms energy: -302.028470 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -52.631 flat angles C4'-P-C4' energy: -73.115 flat angles P-C4'-P energy: -48.175 tors. eta vs tors. theta energy: -85.147 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: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -887.219997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.219997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.432560 (E_RNA) where: Base-Base interactions energy: -613.078 where: short stacking energy: -269.889 Base-Backbone interact. energy: -0.775 local terms energy: -276.580050 where: bonds (distance) C4'-P energy: -59.004 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -43.373 tors. eta vs tors. theta energy: -71.316 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: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -859.088646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.088646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.708500 (E_RNA) where: Base-Base interactions energy: -569.906 where: short stacking energy: -235.316 Base-Backbone interact. energy: -0.500 local terms energy: -289.302517 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -61.433 flat angles C4'-P-C4' energy: -63.231 flat angles P-C4'-P energy: -45.287 tors. eta vs tors. theta energy: -69.968 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: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -836.268209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.268209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.172140 (E_RNA) where: Base-Base interactions energy: -601.628 where: short stacking energy: -247.173 Base-Backbone interact. energy: 1.681 local terms energy: -237.225454 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -58.262 Dist. restrs. and SS energy: 0.904 (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: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -788.087690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.087690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.472767 (E_RNA) where: Base-Base interactions energy: -520.167 where: short stacking energy: -233.877 Base-Backbone interact. energy: -1.059 local terms energy: -268.247178 where: bonds (distance) C4'-P energy: -59.166 bonds (distance) P-C4' energy: -56.429 flat angles C4'-P-C4' energy: -63.214 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -48.009 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: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -763.351738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.351738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.901292 (E_RNA) where: Base-Base interactions energy: -525.549 where: short stacking energy: -204.569 Base-Backbone interact. energy: -0.309 local terms energy: -238.043416 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -56.554 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: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1119.641531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.641531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.237157 (E_RNA) where: Base-Base interactions energy: -746.540 where: short stacking energy: -326.712 Base-Backbone interact. energy: -3.013 local terms energy: -370.683841 where: bonds (distance) C4'-P energy: -74.733 bonds (distance) P-C4' energy: -69.330 flat angles C4'-P-C4' energy: -74.502 flat angles P-C4'-P energy: -47.801 tors. eta vs tors. theta energy: -104.317 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: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1092.698029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.698029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.979369 (E_RNA) where: Base-Base interactions energy: -751.350 where: short stacking energy: -336.884 Base-Backbone interact. energy: 0.327 local terms energy: -341.956620 where: bonds (distance) C4'-P energy: -72.791 bonds (distance) P-C4' energy: -63.239 flat angles C4'-P-C4' energy: -69.845 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -100.640 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: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1068.430816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.430816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.171241 (E_RNA) where: Base-Base interactions energy: -720.665 where: short stacking energy: -310.099 Base-Backbone interact. energy: -1.439 local terms energy: -347.068076 where: bonds (distance) C4'-P energy: -61.600 bonds (distance) P-C4' energy: -71.563 flat angles C4'-P-C4' energy: -66.737 flat angles P-C4'-P energy: -47.464 tors. eta vs tors. theta energy: -99.705 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: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1018.725546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.725546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.296947 (E_RNA) where: Base-Base interactions energy: -690.739 where: short stacking energy: -319.921 Base-Backbone interact. energy: -0.372 local terms energy: -329.185451 where: bonds (distance) C4'-P energy: -61.527 bonds (distance) P-C4' energy: -62.279 flat angles C4'-P-C4' energy: -72.058 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -91.061 Dist. restrs. and SS energy: 1.571 (S_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: 288 Temperature: 1.100000 Total energy: -967.307843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.307843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.247024 (E_RNA) where: Base-Base interactions energy: -658.188 where: short stacking energy: -310.902 Base-Backbone interact. energy: -2.007 local terms energy: -308.052739 where: bonds (distance) C4'-P energy: -58.843 bonds (distance) P-C4' energy: -60.774 flat angles C4'-P-C4' energy: -64.054 flat angles P-C4'-P energy: -46.932 tors. eta vs tors. theta energy: -77.449 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: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -898.510917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.510917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.148924 (E_RNA) where: Base-Base interactions energy: -604.584 where: short stacking energy: -265.008 Base-Backbone interact. energy: -1.198 local terms energy: -294.367528 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -59.762 flat angles C4'-P-C4' energy: -64.791 flat angles P-C4'-P energy: -45.502 tors. eta vs tors. theta energy: -71.192 Dist. restrs. and SS energy: 1.638 (S_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: 288 Temperature: 1.200000 Total energy: -863.742056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.742056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.841994 (E_RNA) where: Base-Base interactions energy: -582.550 where: short stacking energy: -254.416 Base-Backbone interact. energy: -0.758 local terms energy: -281.534229 where: bonds (distance) C4'-P energy: -60.842 bonds (distance) P-C4' energy: -59.212 flat angles C4'-P-C4' energy: -55.968 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -69.748 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: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -839.082428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.082428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.548706 (E_RNA) where: Base-Base interactions energy: -582.669 where: short stacking energy: -237.416 Base-Backbone interact. energy: 2.373 local terms energy: -259.252718 where: bonds (distance) C4'-P energy: -63.846 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -58.540 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -56.604 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: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -775.727687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.727687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.113969 (E_RNA) where: Base-Base interactions energy: -523.223 where: short stacking energy: -225.575 Base-Backbone interact. energy: -0.635 local terms energy: -253.256120 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -57.400 flat angles C4'-P-C4' energy: -60.655 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -56.435 Dist. restrs. and SS energy: 1.386 (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: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -780.099641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.099641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.634880 (E_RNA) where: Base-Base interactions energy: -521.301 where: short stacking energy: -230.413 Base-Backbone interact. energy: -2.170 local terms energy: -258.164105 where: bonds (distance) C4'-P energy: -62.624 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -54.414 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: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1110.297176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.297176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.674212 (E_RNA) where: Base-Base interactions energy: -754.869 where: short stacking energy: -332.691 Base-Backbone interact. energy: -2.347 local terms energy: -353.458506 where: bonds (distance) C4'-P energy: -67.005 bonds (distance) P-C4' energy: -64.798 flat angles C4'-P-C4' energy: -67.006 flat angles P-C4'-P energy: -56.561 tors. eta vs tors. theta energy: -98.088 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: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1077.148626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.148626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.561666 (E_RNA) where: Base-Base interactions energy: -738.277 where: short stacking energy: -339.511 Base-Backbone interact. energy: -1.345 local terms energy: -337.939562 where: bonds (distance) C4'-P energy: -61.169 bonds (distance) P-C4' energy: -63.406 flat angles C4'-P-C4' energy: -68.402 flat angles P-C4'-P energy: -45.574 tors. eta vs tors. theta energy: -99.389 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: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1066.312801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.312801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.424710 (E_RNA) where: Base-Base interactions energy: -728.617 where: short stacking energy: -323.002 Base-Backbone interact. energy: -1.645 local terms energy: -338.162224 where: bonds (distance) C4'-P energy: -61.062 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -73.091 flat angles P-C4'-P energy: -51.520 tors. eta vs tors. theta energy: -92.546 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1032.614220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.614220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.390042 (E_RNA) where: Base-Base interactions energy: -699.706 where: short stacking energy: -316.836 Base-Backbone interact. energy: -0.948 local terms energy: -332.735884 where: bonds (distance) C4'-P energy: -65.403 bonds (distance) P-C4' energy: -61.205 flat angles C4'-P-C4' energy: -75.340 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -93.876 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: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -941.649479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.649479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.937169 (E_RNA) where: Base-Base interactions energy: -611.012 where: short stacking energy: -283.465 Base-Backbone interact. energy: -1.039 local terms energy: -333.886453 where: bonds (distance) C4'-P energy: -63.999 bonds (distance) P-C4' energy: -65.880 flat angles C4'-P-C4' energy: -72.784 flat angles P-C4'-P energy: -50.442 tors. eta vs tors. theta energy: -80.782 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: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -939.024879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.024879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.861041 (E_RNA) where: Base-Base interactions energy: -649.010 where: short stacking energy: -287.033 Base-Backbone interact. energy: 0.475 local terms energy: -291.326105 where: bonds (distance) C4'-P energy: -56.582 bonds (distance) P-C4' energy: -52.563 flat angles C4'-P-C4' energy: -65.612 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -87.292 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: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -863.273178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.273178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.145660 (E_RNA) where: Base-Base interactions energy: -597.801 where: short stacking energy: -260.342 Base-Backbone interact. energy: -0.342 local terms energy: -267.002840 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -54.677 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -77.379 Dist. restrs. and SS energy: 1.872 (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: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -845.613375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.613375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.005563 (E_RNA) where: Base-Base interactions energy: -556.413 where: short stacking energy: -232.097 Base-Backbone interact. energy: -0.557 local terms energy: -289.036018 where: bonds (distance) C4'-P energy: -54.122 bonds (distance) P-C4' energy: -62.593 flat angles C4'-P-C4' energy: -61.239 flat angles P-C4'-P energy: -45.834 tors. eta vs tors. theta energy: -65.248 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: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -781.046654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.046654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.800614 (E_RNA) where: Base-Base interactions energy: -516.118 where: short stacking energy: -212.694 Base-Backbone interact. energy: 0.060 local terms energy: -266.742360 where: bonds (distance) C4'-P energy: -57.667 bonds (distance) P-C4' energy: -64.070 flat angles C4'-P-C4' energy: -62.394 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -42.634 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: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -773.929205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.929205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.831048 (E_RNA) where: Base-Base interactions energy: -519.454 where: short stacking energy: -218.519 Base-Backbone interact. energy: 4.397 local terms energy: -259.774120 where: bonds (distance) C4'-P energy: -50.201 bonds (distance) P-C4' energy: -67.295 flat angles C4'-P-C4' energy: -58.482 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -50.247 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: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1136.856255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.856255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.622271 (E_RNA) where: Base-Base interactions energy: -785.096 where: short stacking energy: -329.040 Base-Backbone interact. energy: -2.001 local terms energy: -350.524857 where: bonds (distance) C4'-P energy: -65.598 bonds (distance) P-C4' energy: -68.077 flat angles C4'-P-C4' energy: -66.485 flat angles P-C4'-P energy: -51.409 tors. eta vs tors. theta energy: -98.956 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: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1053.390483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.390483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.310071 (E_RNA) where: Base-Base interactions energy: -727.633 where: short stacking energy: -329.758 Base-Backbone interact. energy: 0.123 local terms energy: -326.800222 where: bonds (distance) C4'-P energy: -54.258 bonds (distance) P-C4' energy: -59.995 flat angles C4'-P-C4' energy: -75.065 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -95.047 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: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1039.692532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.692532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.361440 (E_RNA) where: Base-Base interactions energy: -698.882 where: short stacking energy: -310.080 Base-Backbone interact. energy: -1.513 local terms energy: -339.966270 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -64.258 flat angles C4'-P-C4' energy: -68.966 flat angles P-C4'-P energy: -54.610 tors. eta vs tors. theta energy: -98.201 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: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -972.463316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.463316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.787363 (E_RNA) where: Base-Base interactions energy: -657.315 where: short stacking energy: -299.101 Base-Backbone interact. energy: -0.644 local terms energy: -314.828552 where: bonds (distance) C4'-P energy: -61.187 bonds (distance) P-C4' energy: -55.028 flat angles C4'-P-C4' energy: -63.381 flat angles P-C4'-P energy: -51.781 tors. eta vs tors. theta energy: -83.451 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: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -957.060791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.060791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.840795 (E_RNA) where: Base-Base interactions energy: -663.022 where: short stacking energy: -289.535 Base-Backbone interact. energy: 3.324 local terms energy: -298.142694 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -55.191 flat angles C4'-P-C4' energy: -69.062 flat angles P-C4'-P energy: -44.312 tors. eta vs tors. theta energy: -82.357 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: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -893.189045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.189045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.740184 (E_RNA) where: Base-Base interactions energy: -610.179 where: short stacking energy: -266.841 Base-Backbone interact. energy: 0.476 local terms energy: -284.036677 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -68.696 flat angles P-C4'-P energy: -43.940 tors. eta vs tors. theta energy: -79.473 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: 290 Temperature: 1.200000 Total energy: -858.605214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.605214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.643400 (E_RNA) where: Base-Base interactions energy: -582.863 where: short stacking energy: -236.455 Base-Backbone interact. energy: -0.795 local terms energy: -275.986151 where: bonds (distance) C4'-P energy: -60.983 bonds (distance) P-C4' energy: -54.622 flat angles C4'-P-C4' energy: -57.848 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -61.956 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: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -801.975017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.975017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.423152 (E_RNA) where: Base-Base interactions energy: -536.838 where: short stacking energy: -218.993 Base-Backbone interact. energy: -0.929 local terms energy: -265.655862 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -55.558 flat angles C4'-P-C4' energy: -59.624 flat angles P-C4'-P energy: -44.407 tors. eta vs tors. theta energy: -58.255 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. 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: -793.357268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.357268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.458466 (E_RNA) where: Base-Base interactions energy: -531.570 where: short stacking energy: -234.567 Base-Backbone interact. energy: -2.306 local terms energy: -260.581912 where: bonds (distance) C4'-P energy: -54.737 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -63.827 flat angles P-C4'-P energy: -45.341 tors. eta vs tors. theta energy: -56.748 Dist. restrs. and SS energy: 1.101 (S_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: 290 Temperature: 1.350000 Total energy: -764.796762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.796762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.470992 (E_RNA) where: Base-Base interactions energy: -523.639 where: short stacking energy: -227.730 Base-Backbone interact. energy: 1.901 local terms energy: -244.732706 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -62.838 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: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1143.087854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.087854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.880338 (E_RNA) where: Base-Base interactions energy: -797.773 where: short stacking energy: -319.438 Base-Backbone interact. energy: -1.285 local terms energy: -344.822862 where: bonds (distance) C4'-P energy: -64.368 bonds (distance) P-C4' energy: -66.323 flat angles C4'-P-C4' energy: -65.632 flat angles P-C4'-P energy: -50.414 tors. eta vs tors. theta energy: -98.086 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: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1072.625416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.625416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.790221 (E_RNA) where: Base-Base interactions energy: -740.678 where: short stacking energy: -335.441 Base-Backbone interact. energy: -1.012 local terms energy: -332.100070 where: bonds (distance) C4'-P energy: -54.793 bonds (distance) P-C4' energy: -58.821 flat angles C4'-P-C4' energy: -68.910 flat angles P-C4'-P energy: -47.233 tors. eta vs tors. theta energy: -102.344 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: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1012.855251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.855251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.126287 (E_RNA) where: Base-Base interactions energy: -691.782 where: short stacking energy: -305.283 Base-Backbone interact. energy: -1.226 local terms energy: -320.118595 where: bonds (distance) C4'-P energy: -61.228 bonds (distance) P-C4' energy: -61.568 flat angles C4'-P-C4' energy: -65.344 flat angles P-C4'-P energy: -42.275 tors. eta vs tors. theta energy: -89.703 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: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -983.414913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.414913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.056768 (E_RNA) where: Base-Base interactions energy: -662.514 where: short stacking energy: -298.859 Base-Backbone interact. energy: 1.046 local terms energy: -322.588526 where: bonds (distance) C4'-P energy: -56.489 bonds (distance) P-C4' energy: -62.107 flat angles C4'-P-C4' energy: -68.627 flat angles P-C4'-P energy: -48.158 tors. eta vs tors. theta energy: -87.207 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: 291 Temperature: 1.100000 Total energy: -927.348151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.348151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.194109 (E_RNA) where: Base-Base interactions energy: -645.831 where: short stacking energy: -276.960 Base-Backbone interact. energy: 0.097 local terms energy: -282.460878 where: bonds (distance) C4'-P energy: -55.758 bonds (distance) P-C4' energy: -53.661 flat angles C4'-P-C4' energy: -63.782 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -69.375 Dist. restrs. and SS energy: 0.846 (S_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: -898.784535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.784535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.960410 (E_RNA) where: Base-Base interactions energy: -616.144 where: short stacking energy: -275.415 Base-Backbone interact. energy: -0.357 local terms energy: -283.459094 where: bonds (distance) C4'-P energy: -52.894 bonds (distance) P-C4' energy: -56.357 flat angles C4'-P-C4' energy: -59.549 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -73.790 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: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -829.606259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.606259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.361493 (E_RNA) where: Base-Base interactions energy: -554.897 where: short stacking energy: -231.389 Base-Backbone interact. energy: -0.723 local terms energy: -274.740960 where: bonds (distance) C4'-P energy: -50.905 bonds (distance) P-C4' energy: -59.736 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -44.410 tors. eta vs tors. theta energy: -63.023 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: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -816.915461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.915461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.815986 (E_RNA) where: Base-Base interactions energy: -569.560 where: short stacking energy: -241.999 Base-Backbone interact. energy: 5.537 local terms energy: -253.793241 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -57.739 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -62.480 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: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -789.825923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.825923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.417460 (E_RNA) where: Base-Base interactions energy: -533.538 where: short stacking energy: -232.294 Base-Backbone interact. energy: 0.917 local terms energy: -258.796755 where: bonds (distance) C4'-P energy: -63.344 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -59.507 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -59.409 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: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -743.162475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.162475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.442002 (E_RNA) where: Base-Base interactions energy: -496.332 where: short stacking energy: -197.888 Base-Backbone interact. energy: 4.408 local terms energy: -252.517260 where: bonds (distance) C4'-P energy: -55.831 bonds (distance) P-C4' energy: -58.223 flat angles C4'-P-C4' energy: -62.414 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -46.431 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: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1125.405536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.405536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.075518 (E_RNA) where: Base-Base interactions energy: -770.969 where: short stacking energy: -326.120 Base-Backbone interact. energy: -1.227 local terms energy: -353.879794 where: bonds (distance) C4'-P energy: -56.901 bonds (distance) P-C4' energy: -63.661 flat angles C4'-P-C4' energy: -76.597 flat angles P-C4'-P energy: -56.820 tors. eta vs tors. theta energy: -99.901 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: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1058.536165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.536165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.155906 (E_RNA) where: Base-Base interactions energy: -710.679 where: short stacking energy: -312.110 Base-Backbone interact. energy: -1.002 local terms energy: -348.474795 where: bonds (distance) C4'-P energy: -67.807 bonds (distance) P-C4' energy: -61.015 flat angles C4'-P-C4' energy: -71.778 flat angles P-C4'-P energy: -55.022 tors. eta vs tors. theta energy: -92.853 Dist. restrs. and SS energy: 1.620 (S_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: -1005.832001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.832001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.115011 (E_RNA) where: Base-Base interactions energy: -689.089 where: short stacking energy: -309.333 Base-Backbone interact. energy: -0.165 local terms energy: -316.861000 where: bonds (distance) C4'-P energy: -58.141 bonds (distance) P-C4' energy: -69.765 flat angles C4'-P-C4' energy: -56.791 flat angles P-C4'-P energy: -45.353 tors. eta vs tors. theta energy: -86.812 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: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -979.494393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.494393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.818178 (E_RNA) where: Base-Base interactions energy: -658.823 where: short stacking energy: -296.658 Base-Backbone interact. energy: -1.014 local terms energy: -320.981476 where: bonds (distance) C4'-P energy: -58.256 bonds (distance) P-C4' energy: -56.538 flat angles C4'-P-C4' energy: -69.439 flat angles P-C4'-P energy: -43.334 tors. eta vs tors. theta energy: -93.414 Dist. restrs. and SS energy: 1.324 (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: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -916.222989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.222989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.189127 (E_RNA) where: Base-Base interactions energy: -622.949 where: short stacking energy: -273.146 Base-Backbone interact. energy: -0.776 local terms energy: -293.464878 where: bonds (distance) C4'-P energy: -52.441 bonds (distance) P-C4' energy: -55.681 flat angles C4'-P-C4' energy: -64.494 flat angles P-C4'-P energy: -48.311 tors. eta vs tors. theta energy: -72.538 Dist. restrs. and SS energy: 0.966 (S_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: -926.846882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.846882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.695906 (E_RNA) where: Base-Base interactions energy: -623.854 where: short stacking energy: -263.197 Base-Backbone interact. energy: -0.432 local terms energy: -303.409589 where: bonds (distance) C4'-P energy: -61.879 bonds (distance) P-C4' energy: -63.516 flat angles C4'-P-C4' energy: -61.107 flat angles P-C4'-P energy: -43.171 tors. eta vs tors. theta energy: -73.737 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: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -825.789789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.789789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.809877 (E_RNA) where: Base-Base interactions energy: -567.089 where: short stacking energy: -247.717 Base-Backbone interact. energy: -1.375 local terms energy: -258.346315 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -65.547 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -54.011 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: 292 Temperature: 1.250000 Total energy: -836.899585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.899585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.245500 (E_RNA) where: Base-Base interactions energy: -544.085 where: short stacking energy: -229.859 Base-Backbone interact. energy: -0.779 local terms energy: -293.381467 where: bonds (distance) C4'-P energy: -62.327 bonds (distance) P-C4' energy: -60.397 flat angles C4'-P-C4' energy: -59.865 flat angles P-C4'-P energy: -42.097 tors. eta vs tors. theta energy: -68.695 Dist. restrs. and SS energy: 1.346 (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: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -796.993686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.993686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.945829 (E_RNA) where: Base-Base interactions energy: -530.481 where: short stacking energy: -225.403 Base-Backbone interact. energy: -0.395 local terms energy: -267.070046 where: bonds (distance) C4'-P energy: -51.148 bonds (distance) P-C4' energy: -60.780 flat angles C4'-P-C4' energy: -62.182 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -53.255 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: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -779.728349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.728349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.556675 (E_RNA) where: Base-Base interactions energy: -532.508 where: short stacking energy: -219.752 Base-Backbone interact. energy: -0.742 local terms energy: -247.306681 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -59.522 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: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1146.372142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.372142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.459450 (E_RNA) where: Base-Base interactions energy: -791.248 where: short stacking energy: -351.834 Base-Backbone interact. energy: -2.467 local terms energy: -353.743583 where: bonds (distance) C4'-P energy: -63.125 bonds (distance) P-C4' energy: -60.417 flat angles C4'-P-C4' energy: -75.021 flat angles P-C4'-P energy: -47.663 tors. eta vs tors. theta energy: -107.518 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: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1042.904221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.904221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.805054 (E_RNA) where: Base-Base interactions energy: -715.713 where: short stacking energy: -301.845 Base-Backbone interact. energy: -4.725 local terms energy: -323.366611 where: bonds (distance) C4'-P energy: -61.116 bonds (distance) P-C4' energy: -58.407 flat angles C4'-P-C4' energy: -69.807 flat angles P-C4'-P energy: -52.780 tors. eta vs tors. theta energy: -81.256 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: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1041.877404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.877404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.795741 (E_RNA) where: Base-Base interactions energy: -714.861 where: short stacking energy: -303.694 Base-Backbone interact. energy: -1.513 local terms energy: -327.421547 where: bonds (distance) C4'-P energy: -53.740 bonds (distance) P-C4' energy: -56.842 flat angles C4'-P-C4' energy: -75.136 flat angles P-C4'-P energy: -48.965 tors. eta vs tors. theta energy: -92.738 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: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -987.748131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.748131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.430651 (E_RNA) where: Base-Base interactions energy: -666.227 where: short stacking energy: -286.992 Base-Backbone interact. energy: 1.463 local terms energy: -324.667080 where: bonds (distance) C4'-P energy: -66.869 bonds (distance) P-C4' energy: -62.900 flat angles C4'-P-C4' energy: -66.467 flat angles P-C4'-P energy: -47.027 tors. eta vs tors. theta energy: -81.403 Dist. restrs. and SS energy: 1.683 (S_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: 293 Temperature: 1.100000 Total energy: -926.805710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.805710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.491710 (E_RNA) where: Base-Base interactions energy: -632.024 where: short stacking energy: -272.820 Base-Backbone interact. energy: -1.067 local terms energy: -294.399986 where: bonds (distance) C4'-P energy: -63.173 bonds (distance) P-C4' energy: -53.198 flat angles C4'-P-C4' energy: -64.570 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -76.461 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: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -916.377035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.377035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.942379 (E_RNA) where: Base-Base interactions energy: -631.252 where: short stacking energy: -262.618 Base-Backbone interact. energy: -0.688 local terms energy: -285.003109 where: bonds (distance) C4'-P energy: -55.693 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -62.461 flat angles P-C4'-P energy: -49.563 tors. eta vs tors. theta energy: -67.825 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: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -849.042135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.042135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.013783 (E_RNA) where: Base-Base interactions energy: -573.029 where: short stacking energy: -247.559 Base-Backbone interact. energy: 0.252 local terms energy: -277.237165 where: bonds (distance) C4'-P energy: -50.500 bonds (distance) P-C4' energy: -53.157 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -71.069 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: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -811.250344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.250344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.035561 (E_RNA) where: Base-Base interactions energy: -545.614 where: short stacking energy: -227.085 Base-Backbone interact. energy: -0.654 local terms energy: -266.767639 where: bonds (distance) C4'-P energy: -64.020 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -57.335 flat angles P-C4'-P energy: -40.729 tors. eta vs tors. theta energy: -56.659 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: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -823.663670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.663670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.470091 (E_RNA) where: Base-Base interactions energy: -563.381 where: short stacking energy: -242.044 Base-Backbone interact. energy: -0.837 local terms energy: -260.251604 where: bonds (distance) C4'-P energy: -52.910 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -61.546 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -69.336 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: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -784.404438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.404438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.432264 (E_RNA) where: Base-Base interactions energy: -551.338 where: short stacking energy: -224.133 Base-Backbone interact. energy: -0.563 local terms energy: -235.531490 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -51.057 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -61.191 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: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1150.507997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.507997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.424675 (E_RNA) where: Base-Base interactions energy: -785.324 where: short stacking energy: -342.818 Base-Backbone interact. energy: -2.748 local terms energy: -363.352711 where: bonds (distance) C4'-P energy: -61.688 bonds (distance) P-C4' energy: -69.516 flat angles C4'-P-C4' energy: -75.728 flat angles P-C4'-P energy: -53.115 tors. eta vs tors. theta energy: -103.306 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: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1048.150383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.150383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.943326 (E_RNA) where: Base-Base interactions energy: -716.595 where: short stacking energy: -322.664 Base-Backbone interact. energy: 0.194 local terms energy: -332.542083 where: bonds (distance) C4'-P energy: -64.493 bonds (distance) P-C4' energy: -65.115 flat angles C4'-P-C4' energy: -66.031 flat angles P-C4'-P energy: -45.341 tors. eta vs tors. theta energy: -91.562 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: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1037.448044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.448044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.413992 (E_RNA) where: Base-Base interactions energy: -724.259 where: short stacking energy: -288.983 Base-Backbone interact. energy: -0.815 local terms energy: -313.340008 where: bonds (distance) C4'-P energy: -61.579 bonds (distance) P-C4' energy: -59.717 flat angles C4'-P-C4' energy: -65.483 flat angles P-C4'-P energy: -42.575 tors. eta vs tors. theta energy: -83.985 Dist. restrs. and SS energy: 0.966 (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: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1007.815941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.815941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.547803 (E_RNA) where: Base-Base interactions energy: -680.041 where: short stacking energy: -295.804 Base-Backbone interact. energy: 0.697 local terms energy: -329.204075 where: bonds (distance) C4'-P energy: -62.174 bonds (distance) P-C4' energy: -70.214 flat angles C4'-P-C4' energy: -67.192 flat angles P-C4'-P energy: -42.785 tors. eta vs tors. theta energy: -86.839 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: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -911.671170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.671170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.148716 (E_RNA) where: Base-Base interactions energy: -628.454 where: short stacking energy: -252.066 Base-Backbone interact. energy: -1.806 local terms energy: -281.888583 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -66.900 flat angles C4'-P-C4' energy: -61.281 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -63.361 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: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -904.686914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.686914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.500688 (E_RNA) where: Base-Base interactions energy: -607.448 where: short stacking energy: -269.205 Base-Backbone interact. energy: -1.443 local terms energy: -297.610334 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -60.483 flat angles C4'-P-C4' energy: -71.304 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -75.659 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: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -848.626412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.626412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.744180 (E_RNA) where: Base-Base interactions energy: -598.600 where: short stacking energy: -262.982 Base-Backbone interact. energy: 0.378 local terms energy: -252.522021 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -69.103 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -66.199 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: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -814.200334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.200334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.926694 (E_RNA) where: Base-Base interactions energy: -564.664 where: short stacking energy: -244.568 Base-Backbone interact. energy: 0.215 local terms energy: -251.477879 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -62.040 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -61.791 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -821.574186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.574186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.502726 (E_RNA) where: Base-Base interactions energy: -546.886 where: short stacking energy: -229.879 Base-Backbone interact. energy: 0.908 local terms energy: -276.524934 where: bonds (distance) C4'-P energy: -55.814 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -63.687 flat angles P-C4'-P energy: -39.654 tors. eta vs tors. theta energy: -68.067 Dist. restrs. and SS energy: 0.929 (S_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: 294 Temperature: 1.350000 Total energy: -769.644438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.644438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.605561 (E_RNA) where: Base-Base interactions energy: -521.735 where: short stacking energy: -217.522 Base-Backbone interact. energy: -1.916 local terms energy: -246.954737 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -65.560 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -61.939 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: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1161.839755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.839755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.592752 (E_RNA) where: Base-Base interactions energy: -796.411 where: short stacking energy: -354.856 Base-Backbone interact. energy: -2.759 local terms energy: -363.422524 where: bonds (distance) C4'-P energy: -66.096 bonds (distance) P-C4' energy: -65.662 flat angles C4'-P-C4' energy: -77.753 flat angles P-C4'-P energy: -50.434 tors. eta vs tors. theta energy: -103.478 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: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1055.295743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.295743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.726374 (E_RNA) where: Base-Base interactions energy: -708.857 where: short stacking energy: -325.336 Base-Backbone interact. energy: 4.093 local terms energy: -350.962354 where: bonds (distance) C4'-P energy: -69.934 bonds (distance) P-C4' energy: -64.716 flat angles C4'-P-C4' energy: -74.890 flat angles P-C4'-P energy: -49.808 tors. eta vs tors. theta energy: -91.615 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: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1021.303810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.303810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.412198 (E_RNA) where: Base-Base interactions energy: -705.111 where: short stacking energy: -296.215 Base-Backbone interact. energy: -2.420 local terms energy: -314.881014 where: bonds (distance) C4'-P energy: -60.703 bonds (distance) P-C4' energy: -62.752 flat angles C4'-P-C4' energy: -64.256 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -87.738 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: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -987.468694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.468694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.033772 (E_RNA) where: Base-Base interactions energy: -663.816 where: short stacking energy: -296.081 Base-Backbone interact. energy: -0.776 local terms energy: -325.442074 where: bonds (distance) C4'-P energy: -64.079 bonds (distance) P-C4' energy: -61.083 flat angles C4'-P-C4' energy: -72.335 flat angles P-C4'-P energy: -40.922 tors. eta vs tors. theta energy: -87.024 Dist. restrs. and SS energy: 2.565 (S_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: 295 Temperature: 1.100000 Total energy: -909.778839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.778839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.352612 (E_RNA) where: Base-Base interactions energy: -622.719 where: short stacking energy: -267.319 Base-Backbone interact. energy: 1.471 local terms energy: -289.104922 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -77.871 flat angles P-C4'-P energy: -44.962 tors. eta vs tors. theta energy: -77.436 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: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -936.651580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.651580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.816531 (E_RNA) where: Base-Base interactions energy: -615.483 where: short stacking energy: -269.081 Base-Backbone interact. energy: -1.099 local terms energy: -322.234322 where: bonds (distance) C4'-P energy: -63.298 bonds (distance) P-C4' energy: -60.923 flat angles C4'-P-C4' energy: -72.373 flat angles P-C4'-P energy: -46.459 tors. eta vs tors. theta energy: -79.181 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -827.717830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.717830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.273535 (E_RNA) where: Base-Base interactions energy: -546.818 where: short stacking energy: -245.160 Base-Backbone interact. energy: 0.514 local terms energy: -282.969691 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -64.143 flat angles C4'-P-C4' energy: -56.246 flat angles P-C4'-P energy: -48.068 tors. eta vs tors. theta energy: -66.936 Dist. restrs. and SS energy: 1.556 (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: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -827.194309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.194309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.625328 (E_RNA) where: Base-Base interactions energy: -554.445 where: short stacking energy: -243.676 Base-Backbone interact. energy: 6.487 local terms energy: -280.667039 where: bonds (distance) C4'-P energy: -52.001 bonds (distance) P-C4' energy: -61.309 flat angles C4'-P-C4' energy: -58.864 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -65.458 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: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -808.693983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.693983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.368434 (E_RNA) where: Base-Base interactions energy: -546.819 where: short stacking energy: -235.185 Base-Backbone interact. energy: -0.160 local terms energy: -264.389084 where: bonds (distance) C4'-P energy: -54.430 bonds (distance) P-C4' energy: -56.372 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -67.843 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: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -776.919213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.919213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.088010 (E_RNA) where: Base-Base interactions energy: -506.275 where: short stacking energy: -211.819 Base-Backbone interact. energy: -0.086 local terms energy: -271.727440 where: bonds (distance) C4'-P energy: -53.892 bonds (distance) P-C4' energy: -66.618 flat angles C4'-P-C4' energy: -60.945 flat angles P-C4'-P energy: -37.241 tors. eta vs tors. theta energy: -53.032 Dist. restrs. and SS energy: 1.169 (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: 296 Temperature: 0.900000 Total energy: -1150.857689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.857689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.574780 (E_RNA) where: Base-Base interactions energy: -783.052 where: short stacking energy: -340.982 Base-Backbone interact. energy: -2.516 local terms energy: -366.006793 where: bonds (distance) C4'-P energy: -65.527 bonds (distance) P-C4' energy: -62.961 flat angles C4'-P-C4' energy: -77.576 flat angles P-C4'-P energy: -55.335 tors. eta vs tors. theta energy: -104.608 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: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1057.291334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.291334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.886533 (E_RNA) where: Base-Base interactions energy: -727.584 where: short stacking energy: -329.967 Base-Backbone interact. energy: -1.639 local terms energy: -328.663202 where: bonds (distance) C4'-P energy: -58.352 bonds (distance) P-C4' energy: -61.454 flat angles C4'-P-C4' energy: -70.999 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -98.662 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: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1026.503660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.503660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.116570 (E_RNA) where: Base-Base interactions energy: -716.241 where: short stacking energy: -319.563 Base-Backbone interact. energy: -0.245 local terms energy: -310.629769 where: bonds (distance) C4'-P energy: -58.355 bonds (distance) P-C4' energy: -53.714 flat angles C4'-P-C4' energy: -71.388 flat angles P-C4'-P energy: -42.229 tors. eta vs tors. theta energy: -84.943 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: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -972.254768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.254768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.214319 (E_RNA) where: Base-Base interactions energy: -643.160 where: short stacking energy: -286.631 Base-Backbone interact. energy: 2.593 local terms energy: -332.647416 where: bonds (distance) C4'-P energy: -68.178 bonds (distance) P-C4' energy: -58.007 flat angles C4'-P-C4' energy: -75.491 flat angles P-C4'-P energy: -49.643 tors. eta vs tors. theta energy: -81.328 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: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -933.652157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.652157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.299172 (E_RNA) where: Base-Base interactions energy: -639.580 where: short stacking energy: -275.938 Base-Backbone interact. energy: -0.715 local terms energy: -295.003713 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -61.217 flat angles C4'-P-C4' energy: -63.344 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -81.763 Dist. restrs. and SS energy: 1.647 (S_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: -925.496047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.496047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.549498 (E_RNA) where: Base-Base interactions energy: -636.236 where: short stacking energy: -266.457 Base-Backbone interact. energy: -1.176 local terms energy: -289.137432 where: bonds (distance) C4'-P energy: -57.940 bonds (distance) P-C4' energy: -65.056 flat angles C4'-P-C4' energy: -61.291 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -77.452 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: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -812.861256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.861256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.586319 (E_RNA) where: Base-Base interactions energy: -542.832 where: short stacking energy: -221.543 Base-Backbone interact. energy: -1.764 local terms energy: -268.990789 where: bonds (distance) C4'-P energy: -60.806 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -61.309 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -56.630 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: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -839.798610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.798610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.213783 (E_RNA) where: Base-Base interactions energy: -575.398 where: short stacking energy: -245.103 Base-Backbone interact. energy: 2.848 local terms energy: -267.663331 where: bonds (distance) C4'-P energy: -54.812 bonds (distance) P-C4' energy: -58.844 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -65.207 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: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -785.261492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.261492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.547398 (E_RNA) where: Base-Base interactions energy: -518.617 where: short stacking energy: -218.988 Base-Backbone interact. energy: -0.070 local terms energy: -268.860164 where: bonds (distance) C4'-P energy: -59.352 bonds (distance) P-C4' energy: -63.856 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -43.406 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 2.286 (S_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: 296 Temperature: 1.350000 Total energy: -795.137808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.137808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.450608 (E_RNA) where: Base-Base interactions energy: -535.943 where: short stacking energy: -228.629 Base-Backbone interact. energy: -0.806 local terms energy: -261.701501 where: bonds (distance) C4'-P energy: -53.257 bonds (distance) P-C4' energy: -54.234 flat angles C4'-P-C4' energy: -55.994 flat angles P-C4'-P energy: -41.564 tors. eta vs tors. theta energy: -56.652 Dist. restrs. and SS energy: 3.313 (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: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1145.981848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.981848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.631127 (E_RNA) where: Base-Base interactions energy: -785.769 where: short stacking energy: -347.249 Base-Backbone interact. energy: -1.452 local terms energy: -359.410199 where: bonds (distance) C4'-P energy: -65.781 bonds (distance) P-C4' energy: -61.082 flat angles C4'-P-C4' energy: -72.655 flat angles P-C4'-P energy: -56.238 tors. eta vs tors. theta energy: -103.654 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1040.998676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.998676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.698996 (E_RNA) where: Base-Base interactions energy: -712.322 where: short stacking energy: -296.526 Base-Backbone interact. energy: -1.012 local terms energy: -330.365142 where: bonds (distance) C4'-P energy: -57.207 bonds (distance) P-C4' energy: -64.944 flat angles C4'-P-C4' energy: -70.880 flat angles P-C4'-P energy: -45.477 tors. eta vs tors. theta energy: -91.858 Dist. restrs. and SS energy: 2.700 (S_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: 297 Temperature: 1.000000 Total energy: -1032.613133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.613133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.161117 (E_RNA) where: Base-Base interactions energy: -700.486 where: short stacking energy: -342.674 Base-Backbone interact. energy: -0.436 local terms energy: -332.239066 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -65.527 flat angles C4'-P-C4' energy: -72.295 flat angles P-C4'-P energy: -48.680 tors. eta vs tors. theta energy: -93.993 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: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -993.533326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.533326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.241653 (E_RNA) where: Base-Base interactions energy: -685.471 where: short stacking energy: -318.711 Base-Backbone interact. energy: -0.056 local terms energy: -308.714135 where: bonds (distance) C4'-P energy: -57.303 bonds (distance) P-C4' energy: -52.371 flat angles C4'-P-C4' energy: -68.353 flat angles P-C4'-P energy: -43.211 tors. eta vs tors. theta energy: -87.477 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: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -939.928016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.928016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.066254 (E_RNA) where: Base-Base interactions energy: -638.650 where: short stacking energy: -268.120 Base-Backbone interact. energy: -0.541 local terms energy: -301.875088 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -75.420 flat angles P-C4'-P energy: -54.261 tors. eta vs tors. theta energy: -64.641 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: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -914.629491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.629491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.372299 (E_RNA) where: Base-Base interactions energy: -623.777 where: short stacking energy: -278.394 Base-Backbone interact. energy: -1.131 local terms energy: -290.465069 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -57.819 flat angles C4'-P-C4' energy: -68.142 flat angles P-C4'-P energy: -43.254 tors. eta vs tors. theta energy: -72.161 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: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -829.085921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.085921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.655529 (E_RNA) where: Base-Base interactions energy: -576.272 where: short stacking energy: -243.642 Base-Backbone interact. energy: -2.378 local terms energy: -251.005406 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -55.842 flat angles P-C4'-P energy: -40.717 tors. eta vs tors. theta energy: -60.620 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: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -834.491477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.491477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.619522 (E_RNA) where: Base-Base interactions energy: -573.725 where: short stacking energy: -255.150 Base-Backbone interact. energy: -0.585 local terms energy: -261.309418 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -53.984 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -65.124 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: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -788.454550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.454550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.293685 (E_RNA) where: Base-Base interactions energy: -553.454 where: short stacking energy: -220.488 Base-Backbone interact. energy: -0.995 local terms energy: -235.844772 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -59.317 Dist. restrs. and SS energy: 1.839 (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: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -752.274366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.274366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.372645 (E_RNA) where: Base-Base interactions energy: -497.549 where: short stacking energy: -204.208 Base-Backbone interact. energy: 1.257 local terms energy: -258.081070 where: bonds (distance) C4'-P energy: -51.796 bonds (distance) P-C4' energy: -62.608 flat angles C4'-P-C4' energy: -59.844 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 2.098 (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: 298 Temperature: 0.900000 Total energy: -1141.038004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.038004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.791613 (E_RNA) where: Base-Base interactions energy: -781.205 where: short stacking energy: -329.773 Base-Backbone interact. energy: -1.407 local terms energy: -359.179070 where: bonds (distance) C4'-P energy: -70.167 bonds (distance) P-C4' energy: -63.684 flat angles C4'-P-C4' energy: -73.187 flat angles P-C4'-P energy: -52.524 tors. eta vs tors. theta energy: -99.618 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1063.058293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.058293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.836922 (E_RNA) where: Base-Base interactions energy: -725.656 where: short stacking energy: -313.575 Base-Backbone interact. energy: -2.207 local terms energy: -335.974349 where: bonds (distance) C4'-P energy: -64.382 bonds (distance) P-C4' energy: -68.201 flat angles C4'-P-C4' energy: -68.896 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -91.847 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: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -995.711943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.711943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.438262 (E_RNA) where: Base-Base interactions energy: -664.913 where: short stacking energy: -287.257 Base-Backbone interact. energy: -0.365 local terms energy: -331.160739 where: bonds (distance) C4'-P energy: -59.973 bonds (distance) P-C4' energy: -58.268 flat angles C4'-P-C4' energy: -74.030 flat angles P-C4'-P energy: -49.897 tors. eta vs tors. theta energy: -88.993 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: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -982.305697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.305697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.276862 (E_RNA) where: Base-Base interactions energy: -660.258 where: short stacking energy: -303.577 Base-Backbone interact. energy: -0.335 local terms energy: -322.683330 where: bonds (distance) C4'-P energy: -53.924 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -69.965 flat angles P-C4'-P energy: -56.149 tors. eta vs tors. theta energy: -91.802 Dist. restrs. and SS energy: 0.971 (S_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: -940.456481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.456481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.166829 (E_RNA) where: Base-Base interactions energy: -625.519 where: short stacking energy: -266.848 Base-Backbone interact. energy: -2.363 local terms energy: -314.285705 where: bonds (distance) C4'-P energy: -62.251 bonds (distance) P-C4' energy: -55.322 flat angles C4'-P-C4' energy: -68.510 flat angles P-C4'-P energy: -44.377 tors. eta vs tors. theta energy: -83.825 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: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -888.844198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.844198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.822297 (E_RNA) where: Base-Base interactions energy: -608.999 where: short stacking energy: -284.661 Base-Backbone interact. energy: 0.773 local terms energy: -281.595603 where: bonds (distance) C4'-P energy: -53.380 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -67.573 flat angles P-C4'-P energy: -44.394 tors. eta vs tors. theta energy: -61.383 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: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -904.228054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.228054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.142587 (E_RNA) where: Base-Base interactions energy: -608.852 where: short stacking energy: -280.558 Base-Backbone interact. energy: -0.888 local terms energy: -295.402728 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -57.949 flat angles C4'-P-C4' energy: -67.779 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -81.659 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: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -844.942510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.942510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.485748 (E_RNA) where: Base-Base interactions energy: -583.563 where: short stacking energy: -240.509 Base-Backbone interact. energy: -0.978 local terms energy: -260.944907 where: bonds (distance) C4'-P energy: -54.116 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -53.342 flat angles P-C4'-P energy: -43.882 tors. eta vs tors. theta energy: -58.275 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: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -779.400914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.400914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.311542 (E_RNA) where: Base-Base interactions energy: -514.366 where: short stacking energy: -211.059 Base-Backbone interact. energy: -1.550 local terms energy: -264.395593 where: bonds (distance) C4'-P energy: -54.916 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -57.851 flat angles P-C4'-P energy: -48.584 tors. eta vs tors. theta energy: -53.871 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: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -734.599212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.599212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.753156 (E_RNA) where: Base-Base interactions energy: -516.583 where: short stacking energy: -219.612 Base-Backbone interact. energy: -0.484 local terms energy: -218.685444 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -54.505 Dist. restrs. and SS energy: 1.154 (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: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1148.754680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.754680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.477904 (E_RNA) where: Base-Base interactions energy: -784.701 where: short stacking energy: -321.229 Base-Backbone interact. energy: -1.051 local terms energy: -363.725768 where: bonds (distance) C4'-P energy: -66.136 bonds (distance) P-C4' energy: -69.325 flat angles C4'-P-C4' energy: -76.807 flat angles P-C4'-P energy: -51.508 tors. eta vs tors. theta energy: -99.950 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: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1084.538823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.538823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.544024 (E_RNA) where: Base-Base interactions energy: -737.878 where: short stacking energy: -315.377 Base-Backbone interact. energy: -2.576 local terms energy: -345.090308 where: bonds (distance) C4'-P energy: -67.412 bonds (distance) P-C4' energy: -61.355 flat angles C4'-P-C4' energy: -74.223 flat angles P-C4'-P energy: -50.653 tors. eta vs tors. theta energy: -91.446 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1019.077144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.077144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.460352 (E_RNA) where: Base-Base interactions energy: -698.755 where: short stacking energy: -304.138 Base-Backbone interact. energy: -1.047 local terms energy: -319.657694 where: bonds (distance) C4'-P energy: -53.975 bonds (distance) P-C4' energy: -61.963 flat angles C4'-P-C4' energy: -65.504 flat angles P-C4'-P energy: -47.203 tors. eta vs tors. theta energy: -91.013 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: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -953.492190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.492190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.017010 (E_RNA) where: Base-Base interactions energy: -646.717 where: short stacking energy: -290.342 Base-Backbone interact. energy: -0.036 local terms energy: -307.263522 where: bonds (distance) C4'-P energy: -58.474 bonds (distance) P-C4' energy: -68.149 flat angles C4'-P-C4' energy: -59.291 flat angles P-C4'-P energy: -41.655 tors. eta vs tors. theta energy: -79.695 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: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -951.009155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.009155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.019657 (E_RNA) where: Base-Base interactions energy: -641.862 where: short stacking energy: -296.231 Base-Backbone interact. energy: -1.276 local terms energy: -308.881909 where: bonds (distance) C4'-P energy: -61.729 bonds (distance) P-C4' energy: -54.850 flat angles C4'-P-C4' energy: -70.248 flat angles P-C4'-P energy: -44.800 tors. eta vs tors. theta energy: -77.255 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: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -876.191732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.191732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.574916 (E_RNA) where: Base-Base interactions energy: -603.556 where: short stacking energy: -254.778 Base-Backbone interact. energy: -0.736 local terms energy: -273.283654 where: bonds (distance) C4'-P energy: -59.296 bonds (distance) P-C4' energy: -58.128 flat angles C4'-P-C4' energy: -63.782 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -57.308 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: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -853.812428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.812428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.990539 (E_RNA) where: Base-Base interactions energy: -586.456 where: short stacking energy: -265.010 Base-Backbone interact. energy: -3.367 local terms energy: -266.167452 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -78.785 Dist. restrs. and SS energy: 2.178 (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: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -816.342136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.342136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.466540 (E_RNA) where: Base-Base interactions energy: -537.977 where: short stacking energy: -232.782 Base-Backbone interact. energy: -0.815 local terms energy: -280.674594 where: bonds (distance) C4'-P energy: -53.157 bonds (distance) P-C4' energy: -66.627 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -40.918 tors. eta vs tors. theta energy: -61.726 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: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -787.411419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.411419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.787492 (E_RNA) where: Base-Base interactions energy: -550.922 where: short stacking energy: -233.327 Base-Backbone interact. energy: -0.401 local terms energy: -239.465009 where: bonds (distance) C4'-P energy: -60.447 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -57.640 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: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -728.045214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.045214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.139805 (E_RNA) where: Base-Base interactions energy: -501.587 where: short stacking energy: -222.415 Base-Backbone interact. energy: -2.298 local terms energy: -232.255440 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -56.812 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 8.095 (S_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: 300 Temperature: 0.900000 Total energy: -1140.966133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.966133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.065255 (E_RNA) where: Base-Base interactions energy: -779.645 where: short stacking energy: -338.616 Base-Backbone interact. energy: -2.166 local terms energy: -360.254391 where: bonds (distance) C4'-P energy: -66.916 bonds (distance) P-C4' energy: -66.036 flat angles C4'-P-C4' energy: -73.000 flat angles P-C4'-P energy: -45.479 tors. eta vs tors. theta energy: -108.824 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: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1096.178463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.178463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.995282 (E_RNA) where: Base-Base interactions energy: -752.105 where: short stacking energy: -326.489 Base-Backbone interact. energy: -2.200 local terms energy: -342.690136 where: bonds (distance) C4'-P energy: -64.365 bonds (distance) P-C4' energy: -67.091 flat angles C4'-P-C4' energy: -73.296 flat angles P-C4'-P energy: -46.935 tors. eta vs tors. theta energy: -91.003 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: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1043.953106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.953106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.583760 (E_RNA) where: Base-Base interactions energy: -724.539 where: short stacking energy: -302.524 Base-Backbone interact. energy: -3.142 local terms energy: -316.902159 where: bonds (distance) C4'-P energy: -66.000 bonds (distance) P-C4' energy: -55.318 flat angles C4'-P-C4' energy: -68.353 flat angles P-C4'-P energy: -46.920 tors. eta vs tors. theta energy: -80.311 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: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -973.317956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.317956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.620828 (E_RNA) where: Base-Base interactions energy: -642.838 where: short stacking energy: -282.705 Base-Backbone interact. energy: -0.438 local terms energy: -330.344419 where: bonds (distance) C4'-P energy: -64.063 bonds (distance) P-C4' energy: -68.164 flat angles C4'-P-C4' energy: -72.662 flat angles P-C4'-P energy: -43.522 tors. eta vs tors. theta energy: -81.932 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: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -925.903839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.903839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.049291 (E_RNA) where: Base-Base interactions energy: -621.672 where: short stacking energy: -261.698 Base-Backbone interact. energy: 0.212 local terms energy: -306.588886 where: bonds (distance) C4'-P energy: -59.928 bonds (distance) P-C4' energy: -59.362 flat angles C4'-P-C4' energy: -68.682 flat angles P-C4'-P energy: -41.784 tors. eta vs tors. theta energy: -76.834 Dist. restrs. and SS energy: 2.145 (S_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: 300 Temperature: 1.150000 Total energy: -864.536178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.536178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.213213 (E_RNA) where: Base-Base interactions energy: -588.588 where: short stacking energy: -234.249 Base-Backbone interact. energy: 1.370 local terms energy: -278.995782 where: bonds (distance) C4'-P energy: -67.198 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -60.812 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -57.935 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: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -822.218410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.218410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.817996 (E_RNA) where: Base-Base interactions energy: -548.068 where: short stacking energy: -222.443 Base-Backbone interact. energy: 1.901 local terms energy: -277.650785 where: bonds (distance) C4'-P energy: -59.184 bonds (distance) P-C4' energy: -59.671 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -46.857 tors. eta vs tors. theta energy: -55.421 Dist. restrs. and SS energy: 1.600 (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: 300 Temperature: 1.250000 Total energy: -823.111249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.111249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.682920 (E_RNA) where: Base-Base interactions energy: -564.267 where: short stacking energy: -234.100 Base-Backbone interact. energy: 2.643 local terms energy: -262.059483 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -57.212 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -59.453 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: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -790.686833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.686833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.634129 (E_RNA) where: Base-Base interactions energy: -541.026 where: short stacking energy: -225.414 Base-Backbone interact. energy: -2.225 local terms energy: -248.383349 where: bonds (distance) C4'-P energy: -54.159 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -62.828 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -56.421 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: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -768.177272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.177272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.788653 (E_RNA) where: Base-Base interactions energy: -542.062 where: short stacking energy: -215.078 Base-Backbone interact. energy: 3.040 local terms energy: -230.766383 where: bonds (distance) C4'-P energy: -51.725 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -45.936 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: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1150.054800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.054800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.052179 (E_RNA) where: Base-Base interactions energy: -792.821 where: short stacking energy: -331.626 Base-Backbone interact. energy: -1.629 local terms energy: -356.602599 where: bonds (distance) C4'-P energy: -66.520 bonds (distance) P-C4' energy: -62.058 flat angles C4'-P-C4' energy: -77.579 flat angles P-C4'-P energy: -48.373 tors. eta vs tors. theta energy: -102.071 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1096.017822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.017822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.641609 (E_RNA) where: Base-Base interactions energy: -753.949 where: short stacking energy: -328.849 Base-Backbone interact. energy: 1.379 local terms energy: -344.071741 where: bonds (distance) C4'-P energy: -58.444 bonds (distance) P-C4' energy: -69.937 flat angles C4'-P-C4' energy: -69.853 flat angles P-C4'-P energy: -51.422 tors. eta vs tors. theta energy: -94.416 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: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1040.892626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.892626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.104071 (E_RNA) where: Base-Base interactions energy: -712.294 where: short stacking energy: -292.919 Base-Backbone interact. energy: -1.074 local terms energy: -328.736480 where: bonds (distance) C4'-P energy: -62.740 bonds (distance) P-C4' energy: -64.178 flat angles C4'-P-C4' energy: -71.324 flat angles P-C4'-P energy: -44.342 tors. eta vs tors. theta energy: -86.152 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: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -978.720888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.720888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.288105 (E_RNA) where: Base-Base interactions energy: -658.589 where: short stacking energy: -279.764 Base-Backbone interact. energy: -0.283 local terms energy: -320.415935 where: bonds (distance) C4'-P energy: -60.681 bonds (distance) P-C4' energy: -65.248 flat angles C4'-P-C4' energy: -62.748 flat angles P-C4'-P energy: -46.208 tors. eta vs tors. theta energy: -85.531 Dist. restrs. and SS energy: 0.567 (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: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -929.938378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.938378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.183611 (E_RNA) where: Base-Base interactions energy: -633.616 where: short stacking energy: -265.494 Base-Backbone interact. energy: 0.318 local terms energy: -297.884958 where: bonds (distance) C4'-P energy: -55.536 bonds (distance) P-C4' energy: -64.096 flat angles C4'-P-C4' energy: -64.201 flat angles P-C4'-P energy: -41.898 tors. eta vs tors. theta energy: -72.154 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: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -888.171045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.171045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.496366 (E_RNA) where: Base-Base interactions energy: -607.339 where: short stacking energy: -259.098 Base-Backbone interact. energy: -0.334 local terms energy: -280.823916 where: bonds (distance) C4'-P energy: -53.257 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -51.062 tors. eta vs tors. theta energy: -65.406 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: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -854.545414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.545414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.404598 (E_RNA) where: Base-Base interactions energy: -573.561 where: short stacking energy: -252.840 Base-Backbone interact. energy: 0.246 local terms energy: -285.089965 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -61.017 flat angles C4'-P-C4' energy: -64.741 flat angles P-C4'-P energy: -42.262 tors. eta vs tors. theta energy: -65.733 Dist. restrs. and SS energy: 3.859 (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: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -799.383348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.383348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.388444 (E_RNA) where: Base-Base interactions energy: -538.638 where: short stacking energy: -235.965 Base-Backbone interact. energy: 0.273 local terms energy: -262.023529 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -44.550 tors. eta vs tors. theta energy: -65.500 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -780.687131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.687131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.607579 (E_RNA) where: Base-Base interactions energy: -523.277 where: short stacking energy: -212.223 Base-Backbone interact. energy: -0.906 local terms energy: -257.425170 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -61.819 flat angles C4'-P-C4' energy: -65.839 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -56.266 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: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -797.030722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.030722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.107508 (E_RNA) where: Base-Base interactions energy: -530.310 where: short stacking energy: -233.673 Base-Backbone interact. energy: 1.181 local terms energy: -269.979039 where: bonds (distance) C4'-P energy: -55.654 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -55.683 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -70.115 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: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1149.728299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.728299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.534093 (E_RNA) where: Base-Base interactions energy: -807.536 where: short stacking energy: -326.692 Base-Backbone interact. energy: -2.290 local terms energy: -340.707544 where: bonds (distance) C4'-P energy: -66.798 bonds (distance) P-C4' energy: -55.426 flat angles C4'-P-C4' energy: -69.138 flat angles P-C4'-P energy: -49.155 tors. eta vs tors. theta energy: -100.190 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: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1093.970657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.970657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.820017 (E_RNA) where: Base-Base interactions energy: -757.459 where: short stacking energy: -340.676 Base-Backbone interact. energy: 1.733 local terms energy: -339.094519 where: bonds (distance) C4'-P energy: -61.442 bonds (distance) P-C4' energy: -61.172 flat angles C4'-P-C4' energy: -75.878 flat angles P-C4'-P energy: -46.608 tors. eta vs tors. theta energy: -93.994 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: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1040.248199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.248199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.563160 (E_RNA) where: Base-Base interactions energy: -711.388 where: short stacking energy: -314.420 Base-Backbone interact. energy: -1.737 local terms energy: -327.438847 where: bonds (distance) C4'-P energy: -62.462 bonds (distance) P-C4' energy: -63.418 flat angles C4'-P-C4' energy: -69.896 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -100.613 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: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -998.311790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.311790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.171264 (E_RNA) where: Base-Base interactions energy: -673.045 where: short stacking energy: -305.563 Base-Backbone interact. energy: -1.163 local terms energy: -324.963249 where: bonds (distance) C4'-P energy: -60.461 bonds (distance) P-C4' energy: -60.221 flat angles C4'-P-C4' energy: -73.468 flat angles P-C4'-P energy: -47.790 tors. eta vs tors. theta energy: -83.023 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: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -921.046195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.046195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.541222 (E_RNA) where: Base-Base interactions energy: -631.356 where: short stacking energy: -263.427 Base-Backbone interact. energy: 0.050 local terms energy: -290.234493 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -59.116 flat angles C4'-P-C4' energy: -61.555 flat angles P-C4'-P energy: -44.798 tors. eta vs tors. theta energy: -71.759 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: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -834.832975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.832975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.032927 (E_RNA) where: Base-Base interactions energy: -563.882 where: short stacking energy: -244.411 Base-Backbone interact. energy: -0.361 local terms energy: -271.790284 where: bonds (distance) C4'-P energy: -60.406 bonds (distance) P-C4' energy: -58.342 flat angles C4'-P-C4' energy: -62.193 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -837.987150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.987150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.154476 (E_RNA) where: Base-Base interactions energy: -549.584 where: short stacking energy: -233.133 Base-Backbone interact. energy: -1.227 local terms energy: -288.343207 where: bonds (distance) C4'-P energy: -57.238 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -73.300 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: -61.287 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: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -795.698538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.698538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.017914 (E_RNA) where: Base-Base interactions energy: -532.124 where: short stacking energy: -226.376 Base-Backbone interact. energy: 2.569 local terms energy: -266.463294 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -66.261 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -62.235 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: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -782.781883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.781883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.859515 (E_RNA) where: Base-Base interactions energy: -530.429 where: short stacking energy: -221.570 Base-Backbone interact. energy: 0.120 local terms energy: -253.550629 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -59.119 flat angles P-C4'-P energy: -42.223 tors. eta vs tors. theta energy: -49.838 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: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -767.417526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.417526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.686619 (E_RNA) where: Base-Base interactions energy: -531.748 where: short stacking energy: -203.694 Base-Backbone interact. energy: 3.881 local terms energy: -241.819240 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -60.246 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 2.269 (S_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: 303 Temperature: 0.900000 Total energy: -1155.449100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.449100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.939131 (E_RNA) where: Base-Base interactions energy: -786.071 where: short stacking energy: -342.866 Base-Backbone interact. energy: -1.058 local terms energy: -368.809876 where: bonds (distance) C4'-P energy: -68.620 bonds (distance) P-C4' energy: -67.391 flat angles C4'-P-C4' energy: -77.057 flat angles P-C4'-P energy: -53.480 tors. eta vs tors. theta energy: -102.262 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: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1085.702040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.702040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.782848 (E_RNA) where: Base-Base interactions energy: -734.438 where: short stacking energy: -328.745 Base-Backbone interact. energy: 0.691 local terms energy: -354.036265 where: bonds (distance) C4'-P energy: -65.028 bonds (distance) P-C4' energy: -68.597 flat angles C4'-P-C4' energy: -72.492 flat angles P-C4'-P energy: -50.915 tors. eta vs tors. theta energy: -97.005 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1047.424337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.424337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.124950 (E_RNA) where: Base-Base interactions energy: -729.689 where: short stacking energy: -306.091 Base-Backbone interact. energy: -0.797 local terms energy: -319.638851 where: bonds (distance) C4'-P energy: -54.874 bonds (distance) P-C4' energy: -65.540 flat angles C4'-P-C4' energy: -69.009 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -88.195 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: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -916.518512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.518512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.030469 (E_RNA) where: Base-Base interactions energy: -630.180 where: short stacking energy: -271.369 Base-Backbone interact. energy: -1.844 local terms energy: -285.006222 where: bonds (distance) C4'-P energy: -54.318 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -69.351 flat angles P-C4'-P energy: -45.237 tors. eta vs tors. theta energy: -63.627 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: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -942.552481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.552481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.549614 (E_RNA) where: Base-Base interactions energy: -635.791 where: short stacking energy: -274.579 Base-Backbone interact. energy: -2.231 local terms energy: -305.527914 where: bonds (distance) C4'-P energy: -62.607 bonds (distance) P-C4' energy: -57.713 flat angles C4'-P-C4' energy: -64.864 flat angles P-C4'-P energy: -44.798 tors. eta vs tors. theta energy: -75.546 Dist. restrs. and SS energy: 0.997 (S_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: 303 Temperature: 1.150000 Total energy: -892.604412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.604412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.971494 (E_RNA) where: Base-Base interactions energy: -625.121 where: short stacking energy: -265.068 Base-Backbone interact. energy: -1.017 local terms energy: -267.833760 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -62.596 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -68.367 Dist. restrs. and SS energy: 1.367 (S_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: 303 Temperature: 1.200000 Total energy: -845.947051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.947051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.843651 (E_RNA) where: Base-Base interactions energy: -582.665 where: short stacking energy: -258.020 Base-Backbone interact. energy: -0.846 local terms energy: -263.332148 where: bonds (distance) C4'-P energy: -54.060 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -65.898 flat angles P-C4'-P energy: -39.903 tors. eta vs tors. theta energy: -63.379 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: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -820.839253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.839253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.310375 (E_RNA) where: Base-Base interactions energy: -556.093 where: short stacking energy: -220.743 Base-Backbone interact. energy: 0.123 local terms energy: -266.340346 where: bonds (distance) C4'-P energy: -61.066 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -62.995 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -62.643 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: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -783.889519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.889519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.803391 (E_RNA) where: Base-Base interactions energy: -536.869 where: short stacking energy: -234.258 Base-Backbone interact. energy: 4.867 local terms energy: -252.801480 where: bonds (distance) C4'-P energy: -56.255 bonds (distance) P-C4' energy: -58.145 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -55.559 Dist. restrs. and SS energy: 0.914 (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: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -783.812404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.812404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.412178 (E_RNA) where: Base-Base interactions energy: -530.728 where: short stacking energy: -218.467 Base-Backbone interact. energy: -1.754 local terms energy: -252.930132 where: bonds (distance) C4'-P energy: -55.992 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -64.335 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1156.902375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.902375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.234814 (E_RNA) where: Base-Base interactions energy: -797.132 where: short stacking energy: -322.942 Base-Backbone interact. energy: -0.346 local terms energy: -359.757074 where: bonds (distance) C4'-P energy: -58.123 bonds (distance) P-C4' energy: -70.503 flat angles C4'-P-C4' energy: -70.633 flat angles P-C4'-P energy: -60.266 tors. eta vs tors. theta energy: -100.232 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: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1081.834844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.834844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.992878 (E_RNA) where: Base-Base interactions energy: -746.495 where: short stacking energy: -319.715 Base-Backbone interact. energy: -1.477 local terms energy: -335.020980 where: bonds (distance) C4'-P energy: -62.516 bonds (distance) P-C4' energy: -56.930 flat angles C4'-P-C4' energy: -70.070 flat angles P-C4'-P energy: -47.822 tors. eta vs tors. theta energy: -97.682 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1066.801818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.801818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.667330 (E_RNA) where: Base-Base interactions energy: -734.680 where: short stacking energy: -318.308 Base-Backbone interact. energy: -0.171 local terms energy: -332.816788 where: bonds (distance) C4'-P energy: -54.093 bonds (distance) P-C4' energy: -69.164 flat angles C4'-P-C4' energy: -67.377 flat angles P-C4'-P energy: -51.408 tors. eta vs tors. theta energy: -90.775 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: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -962.457871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.457871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.127103 (E_RNA) where: Base-Base interactions energy: -667.858 where: short stacking energy: -281.143 Base-Backbone interact. energy: -0.841 local terms energy: -294.428130 where: bonds (distance) C4'-P energy: -53.657 bonds (distance) P-C4' energy: -59.972 flat angles C4'-P-C4' energy: -65.600 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -81.749 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: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -933.082927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.082927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.405570 (E_RNA) where: Base-Base interactions energy: -631.296 where: short stacking energy: -274.028 Base-Backbone interact. energy: -2.651 local terms energy: -300.458201 where: bonds (distance) C4'-P energy: -56.781 bonds (distance) P-C4' energy: -59.007 flat angles C4'-P-C4' energy: -61.905 flat angles P-C4'-P energy: -40.118 tors. eta vs tors. theta energy: -82.647 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: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -861.380572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.380572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.131316 (E_RNA) where: Base-Base interactions energy: -570.963 where: short stacking energy: -268.075 Base-Backbone interact. energy: -0.192 local terms energy: -290.976277 where: bonds (distance) C4'-P energy: -54.380 bonds (distance) P-C4' energy: -58.587 flat angles C4'-P-C4' energy: -60.654 flat angles P-C4'-P energy: -45.309 tors. eta vs tors. theta energy: -72.046 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: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -863.151493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.151493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.951043 (E_RNA) where: Base-Base interactions energy: -571.496 where: short stacking energy: -250.366 Base-Backbone interact. energy: -1.910 local terms energy: -291.545462 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -66.984 flat angles P-C4'-P energy: -47.004 tors. eta vs tors. theta energy: -73.870 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -815.037149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.037149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.080219 (E_RNA) where: Base-Base interactions energy: -569.562 where: short stacking energy: -240.696 Base-Backbone interact. energy: -0.051 local terms energy: -246.467333 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -58.135 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -55.514 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: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -798.077543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.077543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.114449 (E_RNA) where: Base-Base interactions energy: -533.162 where: short stacking energy: -224.798 Base-Backbone interact. energy: 0.997 local terms energy: -266.949714 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -61.820 flat angles C4'-P-C4' energy: -57.852 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -66.115 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: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -769.498754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.498754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.108195 (E_RNA) where: Base-Base interactions energy: -538.611 where: short stacking energy: -221.994 Base-Backbone interact. energy: 1.838 local terms energy: -233.334797 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -63.792 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -51.973 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: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1136.826387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.826387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.341050 (E_RNA) where: Base-Base interactions energy: -788.481 where: short stacking energy: -336.748 Base-Backbone interact. energy: -1.233 local terms energy: -347.626720 where: bonds (distance) C4'-P energy: -64.296 bonds (distance) P-C4' energy: -63.706 flat angles C4'-P-C4' energy: -72.005 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -102.934 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: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1063.895794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.895794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.438830 (E_RNA) where: Base-Base interactions energy: -730.191 where: short stacking energy: -298.961 Base-Backbone interact. energy: -0.557 local terms energy: -333.691443 where: bonds (distance) C4'-P energy: -68.215 bonds (distance) P-C4' energy: -71.296 flat angles C4'-P-C4' energy: -67.418 flat angles P-C4'-P energy: -42.851 tors. eta vs tors. theta energy: -83.912 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: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1057.796089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.796089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.676757 (E_RNA) where: Base-Base interactions energy: -725.726 where: short stacking energy: -296.141 Base-Backbone interact. energy: -1.908 local terms energy: -332.042558 where: bonds (distance) C4'-P energy: -58.969 bonds (distance) P-C4' energy: -70.166 flat angles C4'-P-C4' energy: -70.319 flat angles P-C4'-P energy: -43.186 tors. eta vs tors. theta energy: -89.403 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: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -975.616289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.616289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.361596 (E_RNA) where: Base-Base interactions energy: -672.774 where: short stacking energy: -284.554 Base-Backbone interact. energy: -0.315 local terms energy: -303.272651 where: bonds (distance) C4'-P energy: -50.583 bonds (distance) P-C4' energy: -66.007 flat angles C4'-P-C4' energy: -67.246 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -79.302 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: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -945.918438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.918438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.472584 (E_RNA) where: Base-Base interactions energy: -630.329 where: short stacking energy: -263.099 Base-Backbone interact. energy: -0.234 local terms energy: -315.909946 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -57.416 flat angles C4'-P-C4' energy: -75.402 flat angles P-C4'-P energy: -45.747 tors. eta vs tors. theta energy: -85.212 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: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -895.230341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.230341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.479765 (E_RNA) where: Base-Base interactions energy: -601.803 where: short stacking energy: -270.265 Base-Backbone interact. energy: -0.028 local terms energy: -294.648327 where: bonds (distance) C4'-P energy: -53.584 bonds (distance) P-C4' energy: -61.741 flat angles C4'-P-C4' energy: -63.196 flat angles P-C4'-P energy: -47.729 tors. eta vs tors. theta energy: -68.400 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: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -840.430746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.430746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.752462 (E_RNA) where: Base-Base interactions energy: -572.709 where: short stacking energy: -256.977 Base-Backbone interact. energy: -1.437 local terms energy: -267.607129 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -63.149 flat angles P-C4'-P energy: -40.447 tors. eta vs tors. theta energy: -62.416 Dist. restrs. and SS energy: 1.322 (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: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -842.354372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.354372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.527288 (E_RNA) where: Base-Base interactions energy: -560.279 where: short stacking energy: -229.864 Base-Backbone interact. energy: -1.898 local terms energy: -281.350167 where: bonds (distance) C4'-P energy: -57.658 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -59.543 flat angles P-C4'-P energy: -37.504 tors. eta vs tors. theta energy: -70.684 Dist. restrs. and SS energy: 1.173 (S_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: 305 Temperature: 1.300000 Total energy: -837.051344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.051344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.458020 (E_RNA) where: Base-Base interactions energy: -550.298 where: short stacking energy: -235.614 Base-Backbone interact. energy: 0.721 local terms energy: -287.880648 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -65.064 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -43.621 tors. eta vs tors. theta energy: -75.613 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: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -756.500947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.500947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.257275 (E_RNA) where: Base-Base interactions energy: -521.394 where: short stacking energy: -217.851 Base-Backbone interact. energy: 1.171 local terms energy: -237.034101 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -58.737 flat angles C4'-P-C4' energy: -52.999 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -53.917 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: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1125.816706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.816706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.826979 (E_RNA) where: Base-Base interactions energy: -772.117 where: short stacking energy: -326.812 Base-Backbone interact. energy: -1.971 local terms energy: -352.738857 where: bonds (distance) C4'-P energy: -62.525 bonds (distance) P-C4' energy: -60.427 flat angles C4'-P-C4' energy: -79.254 flat angles P-C4'-P energy: -51.299 tors. eta vs tors. theta energy: -99.234 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: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1056.042967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.042967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.163484 (E_RNA) where: Base-Base interactions energy: -723.579 where: short stacking energy: -306.384 Base-Backbone interact. energy: -1.736 local terms energy: -333.847888 where: bonds (distance) C4'-P energy: -61.212 bonds (distance) P-C4' energy: -62.407 flat angles C4'-P-C4' energy: -68.176 flat angles P-C4'-P energy: -44.210 tors. eta vs tors. theta energy: -97.842 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1044.112707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.112707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.968503 (E_RNA) where: Base-Base interactions energy: -724.099 where: short stacking energy: -309.496 Base-Backbone interact. energy: -0.304 local terms energy: -320.565715 where: bonds (distance) C4'-P energy: -66.239 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -69.627 flat angles P-C4'-P energy: -46.720 tors. eta vs tors. theta energy: -84.667 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: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1000.870545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.870545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.665656 (E_RNA) where: Base-Base interactions energy: -699.414 where: short stacking energy: -294.391 Base-Backbone interact. energy: -3.350 local terms energy: -298.901884 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -63.978 flat angles C4'-P-C4' energy: -59.421 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -80.072 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: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -946.142704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.142704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.325931 (E_RNA) where: Base-Base interactions energy: -651.703 where: short stacking energy: -273.589 Base-Backbone interact. energy: -2.189 local terms energy: -293.433215 where: bonds (distance) C4'-P energy: -59.941 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -65.868 flat angles P-C4'-P energy: -43.713 tors. eta vs tors. theta energy: -78.896 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: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -891.530126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.530126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.200049 (E_RNA) where: Base-Base interactions energy: -605.533 where: short stacking energy: -264.442 Base-Backbone interact. energy: -0.332 local terms energy: -289.335243 where: bonds (distance) C4'-P energy: -64.267 bonds (distance) P-C4' energy: -53.036 flat angles C4'-P-C4' energy: -62.353 flat angles P-C4'-P energy: -43.969 tors. eta vs tors. theta energy: -65.711 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -852.539510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.539510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.236916 (E_RNA) where: Base-Base interactions energy: -597.728 where: short stacking energy: -262.106 Base-Backbone interact. energy: 2.975 local terms energy: -258.484658 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -65.779 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -68.565 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: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -860.722259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.722259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.765781 (E_RNA) where: Base-Base interactions energy: -585.460 where: short stacking energy: -239.567 Base-Backbone interact. energy: -0.933 local terms energy: -275.372230 where: bonds (distance) C4'-P energy: -56.395 bonds (distance) P-C4' energy: -61.305 flat angles C4'-P-C4' energy: -61.391 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -55.087 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: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -801.986478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.986478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.250242 (E_RNA) where: Base-Base interactions energy: -563.122 where: short stacking energy: -254.749 Base-Backbone interact. energy: -0.465 local terms energy: -239.663876 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -50.380 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -59.569 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: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -757.330535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.330535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.360963 (E_RNA) where: Base-Base interactions energy: -526.404 where: short stacking energy: -214.282 Base-Backbone interact. energy: -0.842 local terms energy: -231.115327 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -58.320 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -48.438 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: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1118.422745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.422745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.406374 (E_RNA) where: Base-Base interactions energy: -768.328 where: short stacking energy: -320.952 Base-Backbone interact. energy: -1.836 local terms energy: -349.242941 where: bonds (distance) C4'-P energy: -68.934 bonds (distance) P-C4' energy: -63.982 flat angles C4'-P-C4' energy: -67.151 flat angles P-C4'-P energy: -46.469 tors. eta vs tors. theta energy: -102.706 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: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1086.645587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.645587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.751695 (E_RNA) where: Base-Base interactions energy: -740.438 where: short stacking energy: -319.446 Base-Backbone interact. energy: -1.350 local terms energy: -347.964625 where: bonds (distance) C4'-P energy: -67.203 bonds (distance) P-C4' energy: -59.196 flat angles C4'-P-C4' energy: -74.608 flat angles P-C4'-P energy: -50.187 tors. eta vs tors. theta energy: -96.771 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1041.869131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.869131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.497309 (E_RNA) where: Base-Base interactions energy: -713.848 where: short stacking energy: -325.312 Base-Backbone interact. energy: -1.301 local terms energy: -327.348941 where: bonds (distance) C4'-P energy: -57.283 bonds (distance) P-C4' energy: -57.864 flat angles C4'-P-C4' energy: -71.369 flat angles P-C4'-P energy: -46.325 tors. eta vs tors. theta energy: -94.508 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -957.874620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.874620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.573606 (E_RNA) where: Base-Base interactions energy: -651.531 where: short stacking energy: -293.331 Base-Backbone interact. energy: 0.595 local terms energy: -307.638184 where: bonds (distance) C4'-P energy: -59.587 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -68.444 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -83.538 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: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -905.617106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.617106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.256669 (E_RNA) where: Base-Base interactions energy: -604.818 where: short stacking energy: -241.121 Base-Backbone interact. energy: -1.400 local terms energy: -300.038767 where: bonds (distance) C4'-P energy: -53.472 bonds (distance) P-C4' energy: -63.494 flat angles C4'-P-C4' energy: -66.637 flat angles P-C4'-P energy: -49.727 tors. eta vs tors. theta energy: -66.709 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -923.252797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.252797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.037100 (E_RNA) where: Base-Base interactions energy: -630.982 where: short stacking energy: -289.250 Base-Backbone interact. energy: 4.783 local terms energy: -300.838239 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -70.430 flat angles P-C4'-P energy: -46.448 tors. eta vs tors. theta energy: -78.233 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -858.068132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.068132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.882195 (E_RNA) where: Base-Base interactions energy: -577.227 where: short stacking energy: -257.639 Base-Backbone interact. energy: -1.237 local terms energy: -280.418376 where: bonds (distance) C4'-P energy: -58.537 bonds (distance) P-C4' energy: -63.003 flat angles C4'-P-C4' energy: -65.065 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -67.649 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: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -842.917432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.917432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.451249 (E_RNA) where: Base-Base interactions energy: -553.212 where: short stacking energy: -235.921 Base-Backbone interact. energy: -2.068 local terms energy: -288.171222 where: bonds (distance) C4'-P energy: -63.384 bonds (distance) P-C4' energy: -69.705 flat angles C4'-P-C4' energy: -59.445 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -53.156 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: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -797.626324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.626324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.964223 (E_RNA) where: Base-Base interactions energy: -548.397 where: short stacking energy: -242.455 Base-Backbone interact. energy: 0.157 local terms energy: -250.723700 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -41.007 tors. eta vs tors. theta energy: -70.806 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: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -728.868242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.868242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.775398 (E_RNA) where: Base-Base interactions energy: -483.771 where: short stacking energy: -205.478 Base-Backbone interact. energy: -0.387 local terms energy: -246.617428 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -53.400 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -55.106 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: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1125.735783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.735783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.234413 (E_RNA) where: Base-Base interactions energy: -771.525 where: short stacking energy: -350.081 Base-Backbone interact. energy: 0.174 local terms energy: -354.883901 where: bonds (distance) C4'-P energy: -60.093 bonds (distance) P-C4' energy: -62.370 flat angles C4'-P-C4' energy: -68.244 flat angles P-C4'-P energy: -59.239 tors. eta vs tors. theta energy: -104.937 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: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1080.190406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.190406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.899593 (E_RNA) where: Base-Base interactions energy: -749.088 where: short stacking energy: -327.069 Base-Backbone interact. energy: -2.369 local terms energy: -333.442893 where: bonds (distance) C4'-P energy: -64.027 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -73.774 flat angles P-C4'-P energy: -46.644 tors. eta vs tors. theta energy: -94.794 Dist. restrs. and SS energy: 4.709 (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: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1060.941554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.941554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.932339 (E_RNA) where: Base-Base interactions energy: -738.777 where: short stacking energy: -323.913 Base-Backbone interact. energy: -1.012 local terms energy: -322.143039 where: bonds (distance) C4'-P energy: -67.238 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -65.059 flat angles P-C4'-P energy: -45.185 tors. eta vs tors. theta energy: -92.618 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: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -956.215880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.215880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.559611 (E_RNA) where: Base-Base interactions energy: -646.792 where: short stacking energy: -264.457 Base-Backbone interact. energy: -0.706 local terms energy: -309.061242 where: bonds (distance) C4'-P energy: -57.202 bonds (distance) P-C4' energy: -67.182 flat angles C4'-P-C4' energy: -68.314 flat angles P-C4'-P energy: -46.953 tors. eta vs tors. theta energy: -69.410 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: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -940.690454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.690454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.196680 (E_RNA) where: Base-Base interactions energy: -642.494 where: short stacking energy: -285.075 Base-Backbone interact. energy: -0.301 local terms energy: -301.401542 where: bonds (distance) C4'-P energy: -59.695 bonds (distance) P-C4' energy: -58.389 flat angles C4'-P-C4' energy: -65.765 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -79.373 Dist. restrs. and SS energy: 3.506 (S_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: -849.028945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.028945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.199510 (E_RNA) where: Base-Base interactions energy: -573.084 where: short stacking energy: -248.222 Base-Backbone interact. energy: -0.453 local terms energy: -276.661650 where: bonds (distance) C4'-P energy: -57.240 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -66.882 flat angles P-C4'-P energy: -40.499 tors. eta vs tors. theta energy: -63.686 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: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -880.547153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.547153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.879839 (E_RNA) where: Base-Base interactions energy: -601.406 where: short stacking energy: -253.209 Base-Backbone interact. energy: -0.845 local terms energy: -280.628951 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -57.880 flat angles C4'-P-C4' energy: -61.074 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -75.122 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -821.238927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.238927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.372167 (E_RNA) where: Base-Base interactions energy: -552.738 where: short stacking energy: -235.330 Base-Backbone interact. energy: -1.190 local terms energy: -268.443928 where: bonds (distance) C4'-P energy: -61.034 bonds (distance) P-C4' energy: -61.229 flat angles C4'-P-C4' energy: -59.927 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -57.617 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: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -791.040780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.040780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.878029 (E_RNA) where: Base-Base interactions energy: -548.509 where: short stacking energy: -235.401 Base-Backbone interact. energy: 2.056 local terms energy: -248.425104 where: bonds (distance) C4'-P energy: -53.817 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -62.874 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: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -768.783746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.783746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.295338 (E_RNA) where: Base-Base interactions energy: -525.976 where: short stacking energy: -234.388 Base-Backbone interact. energy: -0.431 local terms energy: -242.887406 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -55.867 flat angles C4'-P-C4' energy: -57.891 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -62.475 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: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1126.519023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.519023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.100421 (E_RNA) where: Base-Base interactions energy: -785.307 where: short stacking energy: -331.167 Base-Backbone interact. energy: -0.266 local terms energy: -341.527607 where: bonds (distance) C4'-P energy: -60.865 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -77.245 flat angles P-C4'-P energy: -47.037 tors. eta vs tors. theta energy: -104.408 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: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1072.902722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.902722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.782946 (E_RNA) where: Base-Base interactions energy: -743.752 where: short stacking energy: -330.120 Base-Backbone interact. energy: -2.078 local terms energy: -330.952052 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -69.416 flat angles C4'-P-C4' energy: -71.018 flat angles P-C4'-P energy: -44.373 tors. eta vs tors. theta energy: -95.146 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: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1049.491494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.491494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.341251 (E_RNA) where: Base-Base interactions energy: -708.876 where: short stacking energy: -308.501 Base-Backbone interact. energy: -1.593 local terms energy: -340.871719 where: bonds (distance) C4'-P energy: -64.204 bonds (distance) P-C4' energy: -60.802 flat angles C4'-P-C4' energy: -67.705 flat angles P-C4'-P energy: -56.450 tors. eta vs tors. theta energy: -91.711 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: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -958.445322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.445322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.360375 (E_RNA) where: Base-Base interactions energy: -665.711 where: short stacking energy: -290.500 Base-Backbone interact. energy: -1.277 local terms energy: -295.372910 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -55.452 flat angles C4'-P-C4' energy: -63.206 flat angles P-C4'-P energy: -46.155 tors. eta vs tors. theta energy: -85.393 Dist. restrs. and SS energy: 3.915 (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: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -936.624250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.624250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.049839 (E_RNA) where: Base-Base interactions energy: -653.895 where: short stacking energy: -280.642 Base-Backbone interact. energy: -0.831 local terms energy: -283.323489 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -56.004 flat angles C4'-P-C4' energy: -66.780 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -71.635 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -865.936284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.936284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.402345 (E_RNA) where: Base-Base interactions energy: -578.657 where: short stacking energy: -257.125 Base-Backbone interact. energy: 1.114 local terms energy: -288.859147 where: bonds (distance) C4'-P energy: -58.883 bonds (distance) P-C4' energy: -62.828 flat angles C4'-P-C4' energy: -71.925 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -61.678 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: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -879.242809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.242809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.805656 (E_RNA) where: Base-Base interactions energy: -592.330 where: short stacking energy: -256.892 Base-Backbone interact. energy: 2.137 local terms energy: -290.612370 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -56.862 flat angles C4'-P-C4' energy: -62.289 flat angles P-C4'-P energy: -49.182 tors. eta vs tors. theta energy: -72.996 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: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -848.034460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.034460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.430885 (E_RNA) where: Base-Base interactions energy: -591.836 where: short stacking energy: -254.567 Base-Backbone interact. energy: -0.002 local terms energy: -256.592610 where: bonds (distance) C4'-P energy: -55.488 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -70.850 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: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -785.636840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.636840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.476268 (E_RNA) where: Base-Base interactions energy: -540.108 where: short stacking energy: -226.519 Base-Backbone interact. energy: -1.073 local terms energy: -245.295097 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -61.851 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -53.709 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: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -756.994582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.994582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.729346 (E_RNA) where: Base-Base interactions energy: -503.872 where: short stacking energy: -223.114 Base-Backbone interact. energy: 7.825 local terms energy: -262.682568 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -58.369 flat angles C4'-P-C4' energy: -69.206 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -57.407 Dist. restrs. and SS energy: 1.735 (S_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: 310 Temperature: 0.900000 Total energy: -1124.742805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.742805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.175261 (E_RNA) where: Base-Base interactions energy: -766.766 where: short stacking energy: -337.175 Base-Backbone interact. energy: -2.147 local terms energy: -356.262191 where: bonds (distance) C4'-P energy: -69.083 bonds (distance) P-C4' energy: -67.866 flat angles C4'-P-C4' energy: -69.603 flat angles P-C4'-P energy: -47.205 tors. eta vs tors. theta energy: -102.505 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: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1082.444825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.444825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.987008 (E_RNA) where: Base-Base interactions energy: -751.465 where: short stacking energy: -328.735 Base-Backbone interact. energy: -2.188 local terms energy: -332.334034 where: bonds (distance) C4'-P energy: -66.991 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -71.286 flat angles P-C4'-P energy: -49.781 tors. eta vs tors. theta energy: -91.854 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1020.910601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.910601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.691697 (E_RNA) where: Base-Base interactions energy: -695.938 where: short stacking energy: -290.458 Base-Backbone interact. energy: -1.501 local terms energy: -324.253611 where: bonds (distance) C4'-P energy: -64.889 bonds (distance) P-C4' energy: -53.885 flat angles C4'-P-C4' energy: -68.961 flat angles P-C4'-P energy: -46.916 tors. eta vs tors. theta energy: -89.604 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: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -952.168885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.168885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.122905 (E_RNA) where: Base-Base interactions energy: -669.087 where: short stacking energy: -294.746 Base-Backbone interact. energy: 1.519 local terms energy: -288.554984 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -59.199 flat angles C4'-P-C4' energy: -66.925 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -70.622 Dist. restrs. and SS energy: 3.954 (S_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: 310 Temperature: 1.100000 Total energy: -942.713971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.713971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.567693 (E_RNA) where: Base-Base interactions energy: -641.119 where: short stacking energy: -276.762 Base-Backbone interact. energy: -1.520 local terms energy: -300.928178 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -66.017 flat angles C4'-P-C4' energy: -61.430 flat angles P-C4'-P energy: -45.108 tors. eta vs tors. theta energy: -77.822 Dist. restrs. and SS energy: 0.854 (S_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: 310 Temperature: 1.150000 Total energy: -913.230040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.230040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.969143 (E_RNA) where: Base-Base interactions energy: -612.868 where: short stacking energy: -269.214 Base-Backbone interact. energy: -0.706 local terms energy: -300.395211 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -55.544 flat angles C4'-P-C4' energy: -72.962 flat angles P-C4'-P energy: -41.277 tors. eta vs tors. theta energy: -82.335 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -888.269225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.269225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.170881 (E_RNA) where: Base-Base interactions energy: -595.147 where: short stacking energy: -264.664 Base-Backbone interact. energy: -0.157 local terms energy: -293.866607 where: bonds (distance) C4'-P energy: -52.539 bonds (distance) P-C4' energy: -68.143 flat angles C4'-P-C4' energy: -58.398 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -78.627 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: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -806.901794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.901794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.487016 (E_RNA) where: Base-Base interactions energy: -553.412 where: short stacking energy: -239.537 Base-Backbone interact. energy: -0.355 local terms energy: -253.719432 where: bonds (distance) C4'-P energy: -55.931 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -59.732 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: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -806.422693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.422693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.251591 (E_RNA) where: Base-Base interactions energy: -549.444 where: short stacking energy: -235.816 Base-Backbone interact. energy: 2.165 local terms energy: -259.972471 where: bonds (distance) C4'-P energy: -55.568 bonds (distance) P-C4' energy: -54.266 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -47.284 tors. eta vs tors. theta energy: -60.507 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: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -726.707628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.707628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.944098 (E_RNA) where: Base-Base interactions energy: -487.380 where: short stacking energy: -209.159 Base-Backbone interact. energy: 0.577 local terms energy: -241.141782 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -58.000 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -55.263 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: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1133.577736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.577736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.248729 (E_RNA) where: Base-Base interactions energy: -788.048 where: short stacking energy: -346.660 Base-Backbone interact. energy: -0.126 local terms energy: -346.075651 where: bonds (distance) C4'-P energy: -64.929 bonds (distance) P-C4' energy: -67.273 flat angles C4'-P-C4' energy: -66.177 flat angles P-C4'-P energy: -46.846 tors. eta vs tors. theta energy: -100.850 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: 311 Temperature: 0.950000 Total energy: -1080.643256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.643256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.904505 (E_RNA) where: Base-Base interactions energy: -735.862 where: short stacking energy: -311.411 Base-Backbone interact. energy: -2.056 local terms energy: -346.986183 where: bonds (distance) C4'-P energy: -64.895 bonds (distance) P-C4' energy: -68.100 flat angles C4'-P-C4' energy: -76.717 flat angles P-C4'-P energy: -47.264 tors. eta vs tors. theta energy: -90.011 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: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1052.099112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.099112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.497942 (E_RNA) where: Base-Base interactions energy: -733.867 where: short stacking energy: -314.493 Base-Backbone interact. energy: -1.942 local terms energy: -316.689777 where: bonds (distance) C4'-P energy: -58.806 bonds (distance) P-C4' energy: -55.609 flat angles C4'-P-C4' energy: -66.207 flat angles P-C4'-P energy: -48.797 tors. eta vs tors. theta energy: -87.272 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: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -976.056594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.056594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.685675 (E_RNA) where: Base-Base interactions energy: -668.901 where: short stacking energy: -300.669 Base-Backbone interact. energy: 0.559 local terms energy: -311.343544 where: bonds (distance) C4'-P energy: -67.331 bonds (distance) P-C4' energy: -61.872 flat angles C4'-P-C4' energy: -65.253 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -75.554 Dist. restrs. and SS energy: 3.629 (S_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: 311 Temperature: 1.100000 Total energy: -885.852446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.852446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.975188 (E_RNA) where: Base-Base interactions energy: -601.812 where: short stacking energy: -254.158 Base-Backbone interact. energy: -0.163 local terms energy: -284.999619 where: bonds (distance) C4'-P energy: -53.905 bonds (distance) P-C4' energy: -59.210 flat angles C4'-P-C4' energy: -69.564 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -65.793 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: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -897.799375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.799375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.703214 (E_RNA) where: Base-Base interactions energy: -609.696 where: short stacking energy: -253.582 Base-Backbone interact. energy: 0.111 local terms energy: -289.117904 where: bonds (distance) C4'-P energy: -60.961 bonds (distance) P-C4' energy: -52.694 flat angles C4'-P-C4' energy: -64.871 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -76.077 Dist. restrs. and SS energy: 0.904 (S_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: -852.547268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.547268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.268421 (E_RNA) where: Base-Base interactions energy: -580.765 where: short stacking energy: -257.285 Base-Backbone interact. energy: -0.219 local terms energy: -273.284937 where: bonds (distance) C4'-P energy: -50.462 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -64.300 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -73.894 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -814.251946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.251946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.903705 (E_RNA) where: Base-Base interactions energy: -552.916 where: short stacking energy: -238.988 Base-Backbone interact. energy: -0.844 local terms energy: -263.143894 where: bonds (distance) C4'-P energy: -58.628 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -60.746 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -67.201 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -747.454727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.454727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.324878 (E_RNA) where: Base-Base interactions energy: -507.606 where: short stacking energy: -210.901 Base-Backbone interact. energy: -1.431 local terms energy: -239.287736 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -64.037 flat angles C4'-P-C4' energy: -51.331 flat angles P-C4'-P energy: -45.261 tors. eta vs tors. theta energy: -38.711 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: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -769.892377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.892377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.977704 (E_RNA) where: Base-Base interactions energy: -549.725 where: short stacking energy: -236.437 Base-Backbone interact. energy: 1.844 local terms energy: -223.096891 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -59.897 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: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1127.008420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.008420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.076761 (E_RNA) where: Base-Base interactions energy: -775.869 where: short stacking energy: -336.887 Base-Backbone interact. energy: -1.159 local terms energy: -351.048699 where: bonds (distance) C4'-P energy: -63.582 bonds (distance) P-C4' energy: -65.164 flat angles C4'-P-C4' energy: -71.243 flat angles P-C4'-P energy: -51.135 tors. eta vs tors. theta energy: -99.924 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1077.968592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.968592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.018332 (E_RNA) where: Base-Base interactions energy: -715.842 where: short stacking energy: -326.510 Base-Backbone interact. energy: 0.915 local terms energy: -366.091616 where: bonds (distance) C4'-P energy: -72.130 bonds (distance) P-C4' energy: -67.073 flat angles C4'-P-C4' energy: -73.972 flat angles P-C4'-P energy: -55.266 tors. eta vs tors. theta energy: -97.650 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -994.621614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.621614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.722626 (E_RNA) where: Base-Base interactions energy: -675.530 where: short stacking energy: -298.351 Base-Backbone interact. energy: -1.168 local terms energy: -322.024070 where: bonds (distance) C4'-P energy: -62.473 bonds (distance) P-C4' energy: -59.813 flat angles C4'-P-C4' energy: -71.313 flat angles P-C4'-P energy: -44.157 tors. eta vs tors. theta energy: -84.268 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: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1040.229377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.229377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.141378 (E_RNA) where: Base-Base interactions energy: -694.871 where: short stacking energy: -293.127 Base-Backbone interact. energy: -0.638 local terms energy: -345.632548 where: bonds (distance) C4'-P energy: -59.821 bonds (distance) P-C4' energy: -64.678 flat angles C4'-P-C4' energy: -78.894 flat angles P-C4'-P energy: -47.865 tors. eta vs tors. theta energy: -94.374 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: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -906.815179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.815179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.380055 (E_RNA) where: Base-Base interactions energy: -596.654 where: short stacking energy: -253.101 Base-Backbone interact. energy: -1.617 local terms energy: -309.109810 where: bonds (distance) C4'-P energy: -63.431 bonds (distance) P-C4' energy: -56.880 flat angles C4'-P-C4' energy: -69.777 flat angles P-C4'-P energy: -47.411 tors. eta vs tors. theta energy: -71.611 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: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -858.645710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.645710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.437208 (E_RNA) where: Base-Base interactions energy: -594.507 where: short stacking energy: -268.140 Base-Backbone interact. energy: -0.913 local terms energy: -264.016909 where: bonds (distance) C4'-P energy: -53.274 bonds (distance) P-C4' energy: -56.399 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -44.404 tors. eta vs tors. theta energy: -67.127 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: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -842.023631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.023631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.584535 (E_RNA) where: Base-Base interactions energy: -561.580 where: short stacking energy: -253.038 Base-Backbone interact. energy: -1.676 local terms energy: -284.328387 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -65.969 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -66.439 Dist. restrs. and SS energy: 5.561 (S_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: -824.577631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.577631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.164293 (E_RNA) where: Base-Base interactions energy: -570.738 where: short stacking energy: -239.956 Base-Backbone interact. energy: 0.988 local terms energy: -255.414636 where: bonds (distance) C4'-P energy: -55.617 bonds (distance) P-C4' energy: -57.778 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -58.747 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: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -798.600489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.600489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.373566 (E_RNA) where: Base-Base interactions energy: -543.156 where: short stacking energy: -235.823 Base-Backbone interact. energy: 0.886 local terms energy: -257.104173 where: bonds (distance) C4'-P energy: -53.694 bonds (distance) P-C4' energy: -61.430 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -55.830 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: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -758.077093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.077093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.769220 (E_RNA) where: Base-Base interactions energy: -515.507 where: short stacking energy: -209.832 Base-Backbone interact. energy: 0.625 local terms energy: -243.887326 where: bonds (distance) C4'-P energy: -56.448 bonds (distance) P-C4' energy: -57.853 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -49.777 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: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1122.792771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.792771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.442015 (E_RNA) where: Base-Base interactions energy: -767.767 where: short stacking energy: -345.291 Base-Backbone interact. energy: -1.793 local terms energy: -353.882727 where: bonds (distance) C4'-P energy: -61.948 bonds (distance) P-C4' energy: -69.974 flat angles C4'-P-C4' energy: -70.338 flat angles P-C4'-P energy: -50.048 tors. eta vs tors. theta energy: -101.575 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1069.703773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.703773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.571659 (E_RNA) where: Base-Base interactions energy: -717.834 where: short stacking energy: -326.779 Base-Backbone interact. energy: -1.445 local terms energy: -353.292934 where: bonds (distance) C4'-P energy: -53.894 bonds (distance) P-C4' energy: -67.203 flat angles C4'-P-C4' energy: -79.908 flat angles P-C4'-P energy: -49.641 tors. eta vs tors. theta energy: -102.647 Dist. restrs. and SS energy: 2.868 (S_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: -998.691676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.691676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.982265 (E_RNA) where: Base-Base interactions energy: -675.115 where: short stacking energy: -311.861 Base-Backbone interact. energy: -1.762 local terms energy: -326.105671 where: bonds (distance) C4'-P energy: -57.535 bonds (distance) P-C4' energy: -64.363 flat angles C4'-P-C4' energy: -77.314 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -89.206 Dist. restrs. and SS energy: 4.291 (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: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1038.776028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.776028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.324220 (E_RNA) where: Base-Base interactions energy: -719.533 where: short stacking energy: -300.524 Base-Backbone interact. energy: -1.439 local terms energy: -318.352303 where: bonds (distance) C4'-P energy: -56.808 bonds (distance) P-C4' energy: -61.484 flat angles C4'-P-C4' energy: -67.187 flat angles P-C4'-P energy: -44.095 tors. eta vs tors. theta energy: -88.778 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: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -912.713140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.713140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.572740 (E_RNA) where: Base-Base interactions energy: -623.957 where: short stacking energy: -252.255 Base-Backbone interact. energy: -1.164 local terms energy: -288.452104 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -71.106 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -70.940 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: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -893.580789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.580789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.576960 (E_RNA) where: Base-Base interactions energy: -586.081 where: short stacking energy: -272.889 Base-Backbone interact. energy: -0.769 local terms energy: -307.726829 where: bonds (distance) C4'-P energy: -52.096 bonds (distance) P-C4' energy: -59.748 flat angles C4'-P-C4' energy: -69.156 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -86.343 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -858.396739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.396739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.246176 (E_RNA) where: Base-Base interactions energy: -587.261 where: short stacking energy: -244.188 Base-Backbone interact. energy: 3.456 local terms energy: -276.440722 where: bonds (distance) C4'-P energy: -68.083 bonds (distance) P-C4' energy: -57.005 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -43.642 tors. eta vs tors. theta energy: -60.438 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: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -816.105598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.105598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.449551 (E_RNA) where: Base-Base interactions energy: -533.862 where: short stacking energy: -234.603 Base-Backbone interact. energy: -1.515 local terms energy: -284.072613 where: bonds (distance) C4'-P energy: -48.765 bonds (distance) P-C4' energy: -55.930 flat angles C4'-P-C4' energy: -63.641 flat angles P-C4'-P energy: -48.670 tors. eta vs tors. theta energy: -67.067 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: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -769.466834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.466834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.963717 (E_RNA) where: Base-Base interactions energy: -523.315 where: short stacking energy: -205.117 Base-Backbone interact. energy: 0.164 local terms energy: -246.811968 where: bonds (distance) C4'-P energy: -53.398 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -57.230 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -46.362 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: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -759.758687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.758687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.415197 (E_RNA) where: Base-Base interactions energy: -521.601 where: short stacking energy: -211.997 Base-Backbone interact. energy: -1.396 local terms energy: -238.418362 where: bonds (distance) C4'-P energy: -53.815 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -62.838 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -41.199 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: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1128.282436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.282436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.139969 (E_RNA) where: Base-Base interactions energy: -777.360 where: short stacking energy: -345.648 Base-Backbone interact. energy: -1.426 local terms energy: -350.354150 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -70.349 flat angles C4'-P-C4' energy: -77.226 flat angles P-C4'-P energy: -51.908 tors. eta vs tors. theta energy: -98.602 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: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1058.595686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.595686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.588598 (E_RNA) where: Base-Base interactions energy: -723.975 where: short stacking energy: -317.528 Base-Backbone interact. energy: 1.171 local terms energy: -337.784231 where: bonds (distance) C4'-P energy: -61.643 bonds (distance) P-C4' energy: -56.425 flat angles C4'-P-C4' energy: -66.881 flat angles P-C4'-P energy: -56.098 tors. eta vs tors. theta energy: -96.737 Dist. restrs. and SS energy: 1.993 (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: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1076.525507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.525507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.609835 (E_RNA) where: Base-Base interactions energy: -733.106 where: short stacking energy: -321.255 Base-Backbone interact. energy: -0.875 local terms energy: -343.629294 where: bonds (distance) C4'-P energy: -54.418 bonds (distance) P-C4' energy: -56.641 flat angles C4'-P-C4' energy: -72.165 flat angles P-C4'-P energy: -52.975 tors. eta vs tors. theta energy: -107.431 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: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -998.855461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.855461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.547791 (E_RNA) where: Base-Base interactions energy: -674.873 where: short stacking energy: -307.664 Base-Backbone interact. energy: -0.483 local terms energy: -327.191206 where: bonds (distance) C4'-P energy: -56.882 bonds (distance) P-C4' energy: -65.286 flat angles C4'-P-C4' energy: -68.923 flat angles P-C4'-P energy: -50.386 tors. eta vs tors. theta energy: -85.714 Dist. restrs. and SS energy: 3.692 (S_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: 314 Temperature: 1.100000 Total energy: -939.998547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.998547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.101482 (E_RNA) where: Base-Base interactions energy: -639.335 where: short stacking energy: -284.507 Base-Backbone interact. energy: -0.607 local terms energy: -301.159590 where: bonds (distance) C4'-P energy: -56.399 bonds (distance) P-C4' energy: -68.579 flat angles C4'-P-C4' energy: -62.384 flat angles P-C4'-P energy: -44.502 tors. eta vs tors. theta energy: -69.296 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: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -942.543574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.543574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.516355 (E_RNA) where: Base-Base interactions energy: -661.353 where: short stacking energy: -283.183 Base-Backbone interact. energy: 5.104 local terms energy: -289.266961 where: bonds (distance) C4'-P energy: -55.605 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -65.721 flat angles P-C4'-P energy: -43.731 tors. eta vs tors. theta energy: -80.441 Dist. restrs. and SS energy: 2.973 (S_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: -820.901898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.901898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.979977 (E_RNA) where: Base-Base interactions energy: -548.397 where: short stacking energy: -252.560 Base-Backbone interact. energy: 1.027 local terms energy: -274.609844 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -61.135 flat angles C4'-P-C4' energy: -55.378 flat angles P-C4'-P energy: -42.113 tors. eta vs tors. theta energy: -68.642 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: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -822.067875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.067875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.862344 (E_RNA) where: Base-Base interactions energy: -552.296 where: short stacking energy: -240.909 Base-Backbone interact. energy: 5.070 local terms energy: -275.637097 where: bonds (distance) C4'-P energy: -52.543 bonds (distance) P-C4' energy: -62.573 flat angles C4'-P-C4' energy: -70.008 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -65.726 Dist. restrs. and SS energy: 0.794 (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: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -801.020377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.020377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.596946 (E_RNA) where: Base-Base interactions energy: -533.083 where: short stacking energy: -234.875 Base-Backbone interact. energy: -1.912 local terms energy: -267.602021 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -57.011 flat angles C4'-P-C4' energy: -55.468 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -65.005 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: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -778.343313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.343313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.745959 (E_RNA) where: Base-Base interactions energy: -512.114 where: short stacking energy: -219.751 Base-Backbone interact. energy: 1.544 local terms energy: -269.175553 where: bonds (distance) C4'-P energy: -57.115 bonds (distance) P-C4' energy: -61.826 flat angles C4'-P-C4' energy: -66.172 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -52.734 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: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1139.148545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.148545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.213779 (E_RNA) where: Base-Base interactions energy: -790.455 where: short stacking energy: -347.550 Base-Backbone interact. energy: -0.549 local terms energy: -349.209117 where: bonds (distance) C4'-P energy: -57.114 bonds (distance) P-C4' energy: -71.521 flat angles C4'-P-C4' energy: -70.411 flat angles P-C4'-P energy: -48.991 tors. eta vs tors. theta energy: -101.172 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: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1100.561595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.561595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.644243 (E_RNA) where: Base-Base interactions energy: -765.813 where: short stacking energy: -316.037 Base-Backbone interact. energy: -1.369 local terms energy: -334.462239 where: bonds (distance) C4'-P energy: -68.806 bonds (distance) P-C4' energy: -70.698 flat angles C4'-P-C4' energy: -60.632 flat angles P-C4'-P energy: -39.393 tors. eta vs tors. theta energy: -94.933 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: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1043.771405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.771405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.600211 (E_RNA) where: Base-Base interactions energy: -689.933 where: short stacking energy: -306.078 Base-Backbone interact. energy: -1.353 local terms energy: -353.314028 where: bonds (distance) C4'-P energy: -67.197 bonds (distance) P-C4' energy: -66.709 flat angles C4'-P-C4' energy: -78.037 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -100.581 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: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -973.987961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.987961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.382847 (E_RNA) where: Base-Base interactions energy: -656.617 where: short stacking energy: -281.600 Base-Backbone interact. energy: -0.780 local terms energy: -319.986327 where: bonds (distance) C4'-P energy: -65.772 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -70.477 flat angles P-C4'-P energy: -47.190 tors. eta vs tors. theta energy: -86.179 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: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -952.843172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.843172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.023607 (E_RNA) where: Base-Base interactions energy: -644.771 where: short stacking energy: -284.460 Base-Backbone interact. energy: -0.296 local terms energy: -308.956820 where: bonds (distance) C4'-P energy: -57.289 bonds (distance) P-C4' energy: -57.326 flat angles C4'-P-C4' energy: -66.157 flat angles P-C4'-P energy: -46.312 tors. eta vs tors. theta energy: -81.873 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: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -887.565238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.565238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.366980 (E_RNA) where: Base-Base interactions energy: -595.987 where: short stacking energy: -274.499 Base-Backbone interact. energy: -1.501 local terms energy: -291.878916 where: bonds (distance) C4'-P energy: -65.555 bonds (distance) P-C4' energy: -55.551 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -77.469 Dist. restrs. and SS energy: 1.802 (S_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: 315 Temperature: 1.200000 Total energy: -826.719765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.719765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.468908 (E_RNA) where: Base-Base interactions energy: -548.727 where: short stacking energy: -234.750 Base-Backbone interact. energy: -0.913 local terms energy: -280.828884 where: bonds (distance) C4'-P energy: -60.370 bonds (distance) P-C4' energy: -59.179 flat angles C4'-P-C4' energy: -54.777 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -65.130 Dist. restrs. and SS energy: 3.749 (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: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -830.232806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.232806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.666431 (E_RNA) where: Base-Base interactions energy: -565.357 where: short stacking energy: -231.373 Base-Backbone interact. energy: -2.557 local terms energy: -262.751902 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -54.986 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -73.083 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: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -811.908201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.908201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.906987 (E_RNA) where: Base-Base interactions energy: -545.466 where: short stacking energy: -249.723 Base-Backbone interact. energy: -1.125 local terms energy: -266.315860 where: bonds (distance) C4'-P energy: -56.017 bonds (distance) P-C4' energy: -57.885 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -68.429 Dist. restrs. and SS energy: 0.999 (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: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -789.281209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.281209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.852727 (E_RNA) where: Base-Base interactions energy: -556.480 where: short stacking energy: -238.738 Base-Backbone interact. energy: -0.055 local terms energy: -233.318004 where: bonds (distance) C4'-P energy: -57.421 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -59.105 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: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1136.671489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.671489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.077228 (E_RNA) where: Base-Base interactions energy: -776.371 where: short stacking energy: -343.293 Base-Backbone interact. energy: -1.123 local terms energy: -359.583546 where: bonds (distance) C4'-P energy: -65.175 bonds (distance) P-C4' energy: -70.047 flat angles C4'-P-C4' energy: -74.501 flat angles P-C4'-P energy: -50.038 tors. eta vs tors. theta energy: -99.823 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: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1114.120545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.120545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.729354 (E_RNA) where: Base-Base interactions energy: -758.058 where: short stacking energy: -322.251 Base-Backbone interact. energy: -0.614 local terms energy: -357.057766 where: bonds (distance) C4'-P energy: -65.250 bonds (distance) P-C4' energy: -68.378 flat angles C4'-P-C4' energy: -69.154 flat angles P-C4'-P energy: -49.250 tors. eta vs tors. theta energy: -105.026 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: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1035.496103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.496103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.768049 (E_RNA) where: Base-Base interactions energy: -717.423 where: short stacking energy: -332.011 Base-Backbone interact. energy: 1.043 local terms energy: -323.388392 where: bonds (distance) C4'-P energy: -52.598 bonds (distance) P-C4' energy: -67.440 flat angles C4'-P-C4' energy: -65.470 flat angles P-C4'-P energy: -45.355 tors. eta vs tors. theta energy: -92.525 Dist. restrs. and SS energy: 4.272 (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: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1000.033094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.033094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.565176 (E_RNA) where: Base-Base interactions energy: -682.050 where: short stacking energy: -296.939 Base-Backbone interact. energy: 0.016 local terms energy: -318.530356 where: bonds (distance) C4'-P energy: -58.551 bonds (distance) P-C4' energy: -57.190 flat angles C4'-P-C4' energy: -67.425 flat angles P-C4'-P energy: -46.669 tors. eta vs tors. theta energy: -88.696 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: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -938.009158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.009158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.472358 (E_RNA) where: Base-Base interactions energy: -650.379 where: short stacking energy: -281.550 Base-Backbone interact. energy: -1.169 local terms energy: -286.923982 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -57.704 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -48.809 tors. eta vs tors. theta energy: -74.825 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: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -913.149245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.149245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.539122 (E_RNA) where: Base-Base interactions energy: -607.140 where: short stacking energy: -258.728 Base-Backbone interact. energy: -0.962 local terms energy: -305.437442 where: bonds (distance) C4'-P energy: -65.076 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -48.117 tors. eta vs tors. theta energy: -79.477 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: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -825.579393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.579393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.188413 (E_RNA) where: Base-Base interactions energy: -558.865 where: short stacking energy: -241.130 Base-Backbone interact. energy: 0.927 local terms energy: -271.250955 where: bonds (distance) C4'-P energy: -51.963 bonds (distance) P-C4' energy: -60.381 flat angles C4'-P-C4' energy: -61.910 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -58.618 Dist. restrs. and SS energy: 3.609 (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: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -817.634292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.634292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.320910 (E_RNA) where: Base-Base interactions energy: -540.578 where: short stacking energy: -240.930 Base-Backbone interact. energy: -0.874 local terms energy: -276.869528 where: bonds (distance) C4'-P energy: -55.315 bonds (distance) P-C4' energy: -55.090 flat angles C4'-P-C4' energy: -60.279 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -65.655 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: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -795.659614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.659614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.682338 (E_RNA) where: Base-Base interactions energy: -539.739 where: short stacking energy: -234.345 Base-Backbone interact. energy: 1.711 local terms energy: -258.654260 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -70.813 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -55.916 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: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -788.253182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.253182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.035332 (E_RNA) where: Base-Base interactions energy: -525.939 where: short stacking energy: -232.847 Base-Backbone interact. energy: 1.122 local terms energy: -265.218495 where: bonds (distance) C4'-P energy: -51.324 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -62.653 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -59.564 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: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1135.290293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.290293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.971158 (E_RNA) where: Base-Base interactions energy: -787.661 where: short stacking energy: -340.065 Base-Backbone interact. energy: -2.231 local terms energy: -346.078633 where: bonds (distance) C4'-P energy: -54.572 bonds (distance) P-C4' energy: -59.856 flat angles C4'-P-C4' energy: -73.755 flat angles P-C4'-P energy: -47.426 tors. eta vs tors. theta energy: -110.471 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: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1099.022337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.022337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.184109 (E_RNA) where: Base-Base interactions energy: -780.299 where: short stacking energy: -324.899 Base-Backbone interact. energy: -1.565 local terms energy: -318.320628 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -60.416 flat angles C4'-P-C4' energy: -67.231 flat angles P-C4'-P energy: -46.613 tors. eta vs tors. theta energy: -100.210 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: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1018.925707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.925707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.484956 (E_RNA) where: Base-Base interactions energy: -683.833 where: short stacking energy: -321.404 Base-Backbone interact. energy: -0.903 local terms energy: -337.749440 where: bonds (distance) C4'-P energy: -64.632 bonds (distance) P-C4' energy: -66.471 flat angles C4'-P-C4' energy: -71.096 flat angles P-C4'-P energy: -42.468 tors. eta vs tors. theta energy: -93.083 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1027.928726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.928726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.111578 (E_RNA) where: Base-Base interactions energy: -697.260 where: short stacking energy: -316.200 Base-Backbone interact. energy: -0.807 local terms energy: -331.044281 where: bonds (distance) C4'-P energy: -62.490 bonds (distance) P-C4' energy: -65.401 flat angles C4'-P-C4' energy: -65.425 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -96.071 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: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -955.545962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.545962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.009654 (E_RNA) where: Base-Base interactions energy: -647.457 where: short stacking energy: -278.134 Base-Backbone interact. energy: -1.929 local terms energy: -306.623590 where: bonds (distance) C4'-P energy: -55.254 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -69.858 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -82.511 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: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -924.852688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.852688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.359213 (E_RNA) where: Base-Base interactions energy: -623.554 where: short stacking energy: -267.934 Base-Backbone interact. energy: -0.696 local terms energy: -301.108784 where: bonds (distance) C4'-P energy: -64.958 bonds (distance) P-C4' energy: -58.703 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -42.664 tors. eta vs tors. theta energy: -76.494 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: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -850.092352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.092352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.825158 (E_RNA) where: Base-Base interactions energy: -584.807 where: short stacking energy: -253.699 Base-Backbone interact. energy: -1.536 local terms energy: -266.482384 where: bonds (distance) C4'-P energy: -60.958 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -67.606 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: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -835.114949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.114949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.476478 (E_RNA) where: Base-Base interactions energy: -569.468 where: short stacking energy: -242.161 Base-Backbone interact. energy: -0.117 local terms energy: -266.891730 where: bonds (distance) C4'-P energy: -60.812 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -60.393 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -61.957 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: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -795.044345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.044345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.138762 (E_RNA) where: Base-Base interactions energy: -546.006 where: short stacking energy: -209.749 Base-Backbone interact. energy: -0.499 local terms energy: -249.633527 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -66.432 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: -56.109 Dist. restrs. and SS energy: 1.094 (S_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: -761.873656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.873656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.560230 (E_RNA) where: Base-Base interactions energy: -516.250 where: short stacking energy: -211.395 Base-Backbone interact. energy: 1.909 local terms energy: -248.218882 where: bonds (distance) C4'-P energy: -49.200 bonds (distance) P-C4' energy: -64.976 flat angles C4'-P-C4' energy: -58.878 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -51.766 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: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1121.174897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.174897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.759637 (E_RNA) where: Base-Base interactions energy: -756.802 where: short stacking energy: -330.017 Base-Backbone interact. energy: -1.321 local terms energy: -364.636650 where: bonds (distance) C4'-P energy: -72.073 bonds (distance) P-C4' energy: -65.904 flat angles C4'-P-C4' energy: -76.394 flat angles P-C4'-P energy: -47.143 tors. eta vs tors. theta energy: -103.122 Dist. restrs. and SS energy: 1.585 (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: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1118.285403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.285403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.774545 (E_RNA) where: Base-Base interactions energy: -773.886 where: short stacking energy: -338.557 Base-Backbone interact. energy: -2.321 local terms energy: -342.567673 where: bonds (distance) C4'-P energy: -61.038 bonds (distance) P-C4' energy: -57.221 flat angles C4'-P-C4' energy: -73.401 flat angles P-C4'-P energy: -47.859 tors. eta vs tors. theta energy: -103.049 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: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1048.737629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.737629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.778239 (E_RNA) where: Base-Base interactions energy: -717.723 where: short stacking energy: -314.235 Base-Backbone interact. energy: -1.306 local terms energy: -330.748951 where: bonds (distance) C4'-P energy: -53.110 bonds (distance) P-C4' energy: -67.454 flat angles C4'-P-C4' energy: -67.468 flat angles P-C4'-P energy: -50.590 tors. eta vs tors. theta energy: -92.127 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: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -986.859065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.859065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.465060 (E_RNA) where: Base-Base interactions energy: -668.103 where: short stacking energy: -293.423 Base-Backbone interact. energy: -2.552 local terms energy: -316.809678 where: bonds (distance) C4'-P energy: -59.815 bonds (distance) P-C4' energy: -60.091 flat angles C4'-P-C4' energy: -62.280 flat angles P-C4'-P energy: -48.325 tors. eta vs tors. theta energy: -86.298 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: 318 Temperature: 1.100000 Total energy: -915.439704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.439704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.671500 (E_RNA) where: Base-Base interactions energy: -616.255 where: short stacking energy: -254.118 Base-Backbone interact. energy: -1.380 local terms energy: -299.035995 where: bonds (distance) C4'-P energy: -55.721 bonds (distance) P-C4' energy: -58.546 flat angles C4'-P-C4' energy: -65.941 flat angles P-C4'-P energy: -51.411 tors. eta vs tors. theta energy: -67.417 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: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -896.003280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.003280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.662718 (E_RNA) where: Base-Base interactions energy: -605.651 where: short stacking energy: -257.637 Base-Backbone interact. energy: -1.023 local terms energy: -289.988050 where: bonds (distance) C4'-P energy: -53.824 bonds (distance) P-C4' energy: -58.973 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -40.979 tors. eta vs tors. theta energy: -76.359 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: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -828.471947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.471947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.220799 (E_RNA) where: Base-Base interactions energy: -576.886 where: short stacking energy: -248.799 Base-Backbone interact. energy: -1.447 local terms energy: -253.887986 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -71.048 flat angles C4'-P-C4' energy: -56.437 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -57.641 Dist. restrs. and SS energy: 3.749 (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: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -819.441553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.441553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.401132 (E_RNA) where: Base-Base interactions energy: -549.005 where: short stacking energy: -243.837 Base-Backbone interact. energy: -1.480 local terms energy: -271.916637 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -61.484 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -58.471 Dist. restrs. and SS energy: 2.960 (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: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -811.993541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.993541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.880191 (E_RNA) where: Base-Base interactions energy: -554.656 where: short stacking energy: -240.112 Base-Backbone interact. energy: -0.130 local terms energy: -260.094167 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -58.163 flat angles C4'-P-C4' energy: -55.714 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -64.802 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: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -787.027754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.027754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.138204 (E_RNA) where: Base-Base interactions energy: -540.999 where: short stacking energy: -208.300 Base-Backbone interact. energy: 0.348 local terms energy: -247.486955 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -60.708 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -53.641 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: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1107.547271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.547271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.148488 (E_RNA) where: Base-Base interactions energy: -765.235 where: short stacking energy: -325.574 Base-Backbone interact. energy: -3.110 local terms energy: -340.803393 where: bonds (distance) C4'-P energy: -62.117 bonds (distance) P-C4' energy: -57.946 flat angles C4'-P-C4' energy: -68.357 flat angles P-C4'-P energy: -48.084 tors. eta vs tors. theta energy: -104.298 Dist. restrs. and SS energy: 1.601 (S_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: 319 Temperature: 0.950000 Total energy: -1115.876487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.876487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.256733 (E_RNA) where: Base-Base interactions energy: -764.001 where: short stacking energy: -333.317 Base-Backbone interact. energy: -2.715 local terms energy: -349.541360 where: bonds (distance) C4'-P energy: -60.781 bonds (distance) P-C4' energy: -67.304 flat angles C4'-P-C4' energy: -71.006 flat angles P-C4'-P energy: -51.098 tors. eta vs tors. theta energy: -99.352 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: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1020.240454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.240454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.211858 (E_RNA) where: Base-Base interactions energy: -675.905 where: short stacking energy: -311.479 Base-Backbone interact. energy: -2.510 local terms energy: -342.796545 where: bonds (distance) C4'-P energy: -70.859 bonds (distance) P-C4' energy: -66.132 flat angles C4'-P-C4' energy: -71.145 flat angles P-C4'-P energy: -48.974 tors. eta vs tors. theta energy: -85.687 Dist. restrs. and SS energy: 0.971 (S_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: 319 Temperature: 1.050000 Total energy: -1003.970737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.970737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.830073 (E_RNA) where: Base-Base interactions energy: -681.998 where: short stacking energy: -308.022 Base-Backbone interact. energy: -0.522 local terms energy: -322.309932 where: bonds (distance) C4'-P energy: -63.220 bonds (distance) P-C4' energy: -58.170 flat angles C4'-P-C4' energy: -65.618 flat angles P-C4'-P energy: -47.500 tors. eta vs tors. theta energy: -87.801 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: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -910.747671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.747671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.851504 (E_RNA) where: Base-Base interactions energy: -622.218 where: short stacking energy: -266.461 Base-Backbone interact. energy: -1.039 local terms energy: -288.594630 where: bonds (distance) C4'-P energy: -58.116 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -60.408 flat angles P-C4'-P energy: -43.441 tors. eta vs tors. theta energy: -72.562 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -894.392005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.392005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.841290 (E_RNA) where: Base-Base interactions energy: -617.013 where: short stacking energy: -257.992 Base-Backbone interact. energy: -0.174 local terms energy: -277.654245 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -67.625 flat angles C4'-P-C4' energy: -62.896 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -56.268 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: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -877.480143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.480143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.000517 (E_RNA) where: Base-Base interactions energy: -603.457 where: short stacking energy: -259.889 Base-Backbone interact. energy: -1.718 local terms energy: -276.825047 where: bonds (distance) C4'-P energy: -52.110 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -64.607 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -69.752 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: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -811.470432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.470432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.478853 (E_RNA) where: Base-Base interactions energy: -548.843 where: short stacking energy: -237.155 Base-Backbone interact. energy: 1.142 local terms energy: -266.777984 where: bonds (distance) C4'-P energy: -55.864 bonds (distance) P-C4' energy: -61.186 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -75.176 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: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -749.019569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.019569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.527832 (E_RNA) where: Base-Base interactions energy: -516.288 where: short stacking energy: -206.709 Base-Backbone interact. energy: 2.238 local terms energy: -236.478293 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -62.996 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -45.993 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: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -757.775534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.775534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.192688 (E_RNA) where: Base-Base interactions energy: -512.198 where: short stacking energy: -219.297 Base-Backbone interact. energy: 1.461 local terms energy: -251.455167 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -58.490 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: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1119.660753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.660753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.469636 (E_RNA) where: Base-Base interactions energy: -759.912 where: short stacking energy: -331.888 Base-Backbone interact. energy: -1.406 local terms energy: -359.151520 where: bonds (distance) C4'-P energy: -62.819 bonds (distance) P-C4' energy: -59.662 flat angles C4'-P-C4' energy: -73.631 flat angles P-C4'-P energy: -58.919 tors. eta vs tors. theta energy: -104.121 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: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1112.367579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.367579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.837695 (E_RNA) where: Base-Base interactions energy: -763.546 where: short stacking energy: -322.810 Base-Backbone interact. energy: -1.569 local terms energy: -347.722332 where: bonds (distance) C4'-P energy: -56.796 bonds (distance) P-C4' energy: -62.623 flat angles C4'-P-C4' energy: -77.691 flat angles P-C4'-P energy: -53.268 tors. eta vs tors. theta energy: -97.344 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: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1029.126326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.126326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.156493 (E_RNA) where: Base-Base interactions energy: -727.861 where: short stacking energy: -298.711 Base-Backbone interact. energy: -0.357 local terms energy: -302.938333 where: bonds (distance) C4'-P energy: -54.335 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -61.606 flat angles P-C4'-P energy: -48.501 tors. eta vs tors. theta energy: -85.925 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: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -993.050880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.050880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.575316 (E_RNA) where: Base-Base interactions energy: -676.802 where: short stacking energy: -306.537 Base-Backbone interact. energy: -0.065 local terms energy: -316.708810 where: bonds (distance) C4'-P energy: -64.448 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -54.021 tors. eta vs tors. theta energy: -87.216 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: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -918.439333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.439333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.474549 (E_RNA) where: Base-Base interactions energy: -622.335 where: short stacking energy: -256.270 Base-Backbone interact. energy: 0.259 local terms energy: -297.398895 where: bonds (distance) C4'-P energy: -55.649 bonds (distance) P-C4' energy: -58.863 flat angles C4'-P-C4' energy: -70.979 flat angles P-C4'-P energy: -39.464 tors. eta vs tors. theta energy: -72.444 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: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -864.539340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.539340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.062811 (E_RNA) where: Base-Base interactions energy: -585.426 where: short stacking energy: -270.265 Base-Backbone interact. energy: -0.775 local terms energy: -278.861638 where: bonds (distance) C4'-P energy: -56.076 bonds (distance) P-C4' energy: -64.469 flat angles C4'-P-C4' energy: -65.155 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -61.564 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: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -871.517925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.517925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.993478 (E_RNA) where: Base-Base interactions energy: -576.804 where: short stacking energy: -261.790 Base-Backbone interact. energy: 1.028 local terms energy: -296.217271 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -63.446 flat angles C4'-P-C4' energy: -58.907 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -83.879 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: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -822.956299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.956299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.093001 (E_RNA) where: Base-Base interactions energy: -569.835 where: short stacking energy: -259.380 Base-Backbone interact. energy: -0.746 local terms energy: -257.511899 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -69.149 Dist. restrs. and SS energy: 5.137 (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: 320 Temperature: 1.300000 Total energy: -775.403207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.403207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.963597 (E_RNA) where: Base-Base interactions energy: -537.160 where: short stacking energy: -222.489 Base-Backbone interact. energy: -1.615 local terms energy: -239.188573 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -53.390 flat angles P-C4'-P energy: -42.115 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 2.560 (S_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: 320 Temperature: 1.350000 Total energy: -740.677692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.677692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.875159 (E_RNA) where: Base-Base interactions energy: -516.785 where: short stacking energy: -218.018 Base-Backbone interact. energy: 0.668 local terms energy: -225.757850 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -60.595 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: 1.197 (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: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1125.712606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.712606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.389447 (E_RNA) where: Base-Base interactions energy: -771.782 where: short stacking energy: -333.533 Base-Backbone interact. energy: -0.981 local terms energy: -353.626551 where: bonds (distance) C4'-P energy: -57.951 bonds (distance) P-C4' energy: -60.209 flat angles C4'-P-C4' energy: -76.223 flat angles P-C4'-P energy: -53.126 tors. eta vs tors. theta energy: -106.117 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: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1110.685845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.685845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.904050 (E_RNA) where: Base-Base interactions energy: -776.898 where: short stacking energy: -335.339 Base-Backbone interact. energy: -1.367 local terms energy: -332.639547 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -67.239 flat angles C4'-P-C4' energy: -67.214 flat angles P-C4'-P energy: -46.221 tors. eta vs tors. theta energy: -99.404 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: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1014.159974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.159974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.554487 (E_RNA) where: Base-Base interactions energy: -690.103 where: short stacking energy: -312.019 Base-Backbone interact. energy: -0.305 local terms energy: -324.146109 where: bonds (distance) C4'-P energy: -63.381 bonds (distance) P-C4' energy: -58.429 flat angles C4'-P-C4' energy: -71.883 flat angles P-C4'-P energy: -45.409 tors. eta vs tors. theta energy: -85.044 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: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1020.393578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.393578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.587867 (E_RNA) where: Base-Base interactions energy: -691.789 where: short stacking energy: -301.502 Base-Backbone interact. energy: -0.387 local terms energy: -329.412192 where: bonds (distance) C4'-P energy: -68.112 bonds (distance) P-C4' energy: -56.590 flat angles C4'-P-C4' energy: -75.404 flat angles P-C4'-P energy: -42.190 tors. eta vs tors. theta energy: -87.116 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: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -913.709295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.709295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.526011 (E_RNA) where: Base-Base interactions energy: -628.900 where: short stacking energy: -273.987 Base-Backbone interact. energy: -0.158 local terms energy: -286.468659 where: bonds (distance) C4'-P energy: -56.760 bonds (distance) P-C4' energy: -58.842 flat angles C4'-P-C4' energy: -64.654 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -71.938 Dist. restrs. and SS energy: 1.817 (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: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -880.016759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.016759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.102799 (E_RNA) where: Base-Base interactions energy: -581.575 where: short stacking energy: -249.311 Base-Backbone interact. energy: -1.341 local terms energy: -298.187286 where: bonds (distance) C4'-P energy: -67.357 bonds (distance) P-C4' energy: -54.272 flat angles C4'-P-C4' energy: -61.669 flat angles P-C4'-P energy: -48.465 tors. eta vs tors. theta energy: -66.424 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: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -848.017635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.017635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.580174 (E_RNA) where: Base-Base interactions energy: -582.664 where: short stacking energy: -251.714 Base-Backbone interact. energy: -1.191 local terms energy: -264.724678 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -55.630 flat angles C4'-P-C4' energy: -62.061 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -68.480 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: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -825.318301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.318301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.098525 (E_RNA) where: Base-Base interactions energy: -534.730 where: short stacking energy: -239.774 Base-Backbone interact. energy: -1.925 local terms energy: -293.443146 where: bonds (distance) C4'-P energy: -61.578 bonds (distance) P-C4' energy: -62.792 flat angles C4'-P-C4' energy: -68.527 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -65.845 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: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -758.095991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.095991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.239121 (E_RNA) where: Base-Base interactions energy: -516.226 where: short stacking energy: -225.868 Base-Backbone interact. energy: 2.416 local terms energy: -245.429887 where: bonds (distance) C4'-P energy: -54.872 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -62.707 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -50.475 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: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -754.559216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.559216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.698291 (E_RNA) where: Base-Base interactions energy: -538.933 where: short stacking energy: -228.976 Base-Backbone interact. energy: 0.269 local terms energy: -217.034018 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -54.770 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: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1138.758285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.758285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.320334 (E_RNA) where: Base-Base interactions energy: -782.229 where: short stacking energy: -344.621 Base-Backbone interact. energy: -3.323 local terms energy: -353.768613 where: bonds (distance) C4'-P energy: -65.026 bonds (distance) P-C4' energy: -56.170 flat angles C4'-P-C4' energy: -75.607 flat angles P-C4'-P energy: -49.212 tors. eta vs tors. theta energy: -107.754 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: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1131.477398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.477398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.596235 (E_RNA) where: Base-Base interactions energy: -769.888 where: short stacking energy: -333.545 Base-Backbone interact. energy: 1.526 local terms energy: -363.234160 where: bonds (distance) C4'-P energy: -65.194 bonds (distance) P-C4' energy: -64.405 flat angles C4'-P-C4' energy: -73.943 flat angles P-C4'-P energy: -53.099 tors. eta vs tors. theta energy: -106.593 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1031.616396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.616396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.358120 (E_RNA) where: Base-Base interactions energy: -700.328 where: short stacking energy: -309.004 Base-Backbone interact. energy: 0.017 local terms energy: -332.046892 where: bonds (distance) C4'-P energy: -62.934 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -72.768 flat angles P-C4'-P energy: -51.172 tors. eta vs tors. theta energy: -92.726 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: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1035.233660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.233660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.776587 (E_RNA) where: Base-Base interactions energy: -701.034 where: short stacking energy: -301.200 Base-Backbone interact. energy: -2.428 local terms energy: -332.314748 where: bonds (distance) C4'-P energy: -60.552 bonds (distance) P-C4' energy: -58.767 flat angles C4'-P-C4' energy: -75.017 flat angles P-C4'-P energy: -47.520 tors. eta vs tors. theta energy: -90.459 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: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -946.413171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.413171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.568994 (E_RNA) where: Base-Base interactions energy: -635.769 where: short stacking energy: -271.347 Base-Backbone interact. energy: 0.148 local terms energy: -311.948419 where: bonds (distance) C4'-P energy: -58.765 bonds (distance) P-C4' energy: -64.479 flat angles C4'-P-C4' energy: -68.362 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -82.870 Dist. restrs. and SS energy: 1.156 (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: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -881.452556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.452556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.679190 (E_RNA) where: Base-Base interactions energy: -591.321 where: short stacking energy: -256.807 Base-Backbone interact. energy: -2.645 local terms energy: -288.713047 where: bonds (distance) C4'-P energy: -54.725 bonds (distance) P-C4' energy: -57.852 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -46.207 tors. eta vs tors. theta energy: -74.884 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -860.765887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.765887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.314089 (E_RNA) where: Base-Base interactions energy: -585.838 where: short stacking energy: -252.788 Base-Backbone interact. energy: 0.022 local terms energy: -275.498213 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -59.177 flat angles C4'-P-C4' energy: -62.445 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -72.779 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: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -828.171202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.171202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.749787 (E_RNA) where: Base-Base interactions energy: -572.294 where: short stacking energy: -248.215 Base-Backbone interact. energy: -0.558 local terms energy: -255.897986 where: bonds (distance) C4'-P energy: -53.109 bonds (distance) P-C4' energy: -61.371 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -62.917 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: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -793.899280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.899280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.207678 (E_RNA) where: Base-Base interactions energy: -539.543 where: short stacking energy: -235.240 Base-Backbone interact. energy: -1.644 local terms energy: -254.020211 where: bonds (distance) C4'-P energy: -58.532 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -60.209 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -758.254056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.254056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.561968 (E_RNA) where: Base-Base interactions energy: -516.608 where: short stacking energy: -219.577 Base-Backbone interact. energy: -0.388 local terms energy: -244.566096 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -55.708 flat angles C4'-P-C4' energy: -62.838 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1154.083253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.083253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.669535 (E_RNA) where: Base-Base interactions energy: -793.021 where: short stacking energy: -346.829 Base-Backbone interact. energy: 2.386 local terms energy: -364.035193 where: bonds (distance) C4'-P energy: -68.461 bonds (distance) P-C4' energy: -66.684 flat angles C4'-P-C4' energy: -76.281 flat angles P-C4'-P energy: -49.287 tors. eta vs tors. theta energy: -103.322 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: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1099.277072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.277072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.454409 (E_RNA) where: Base-Base interactions energy: -751.084 where: short stacking energy: -321.886 Base-Backbone interact. energy: -2.131 local terms energy: -347.239884 where: bonds (distance) C4'-P energy: -61.473 bonds (distance) P-C4' energy: -65.599 flat angles C4'-P-C4' energy: -76.123 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -102.853 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: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1047.283461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.283461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.632266 (E_RNA) where: Base-Base interactions energy: -709.897 where: short stacking energy: -315.676 Base-Backbone interact. energy: -1.488 local terms energy: -336.247404 where: bonds (distance) C4'-P energy: -61.634 bonds (distance) P-C4' energy: -66.432 flat angles C4'-P-C4' energy: -72.612 flat angles P-C4'-P energy: -50.909 tors. eta vs tors. theta energy: -84.661 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: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -970.419754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.419754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.346456 (E_RNA) where: Base-Base interactions energy: -655.504 where: short stacking energy: -305.916 Base-Backbone interact. energy: -0.203 local terms energy: -315.640107 where: bonds (distance) C4'-P energy: -65.222 bonds (distance) P-C4' energy: -54.369 flat angles C4'-P-C4' energy: -71.006 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -88.844 Dist. restrs. and SS energy: 0.927 (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: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -978.922045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.922045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.312808 (E_RNA) where: Base-Base interactions energy: -672.728 where: short stacking energy: -302.197 Base-Backbone interact. energy: -0.789 local terms energy: -305.796038 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -66.449 flat angles C4'-P-C4' energy: -65.234 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -90.920 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: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -874.000876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.000876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.348209 (E_RNA) where: Base-Base interactions energy: -587.133 where: short stacking energy: -258.799 Base-Backbone interact. energy: -1.280 local terms energy: -286.934968 where: bonds (distance) C4'-P energy: -53.779 bonds (distance) P-C4' energy: -56.570 flat angles C4'-P-C4' energy: -67.089 flat angles P-C4'-P energy: -42.671 tors. eta vs tors. theta energy: -66.826 Dist. restrs. and SS energy: 1.347 (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: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -857.322536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.322536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.267952 (E_RNA) where: Base-Base interactions energy: -611.500 where: short stacking energy: -244.568 Base-Backbone interact. energy: 2.517 local terms energy: -249.284677 where: bonds (distance) C4'-P energy: -48.693 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -68.279 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -54.391 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: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -814.208518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.208518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.880204 (E_RNA) where: Base-Base interactions energy: -554.925 where: short stacking energy: -230.240 Base-Backbone interact. energy: 0.384 local terms energy: -260.338958 where: bonds (distance) C4'-P energy: -57.130 bonds (distance) P-C4' energy: -56.525 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -56.952 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: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -819.696809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.696809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.323354 (E_RNA) where: Base-Base interactions energy: -561.469 where: short stacking energy: -237.477 Base-Backbone interact. energy: -1.284 local terms energy: -258.570704 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -64.482 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -64.599 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: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -770.507702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.507702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.620064 (E_RNA) where: Base-Base interactions energy: -530.845 where: short stacking energy: -216.666 Base-Backbone interact. energy: -0.654 local terms energy: -242.120364 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -54.122 Dist. restrs. and SS energy: 3.112 (S_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: 324 Temperature: 0.900000 Total energy: -1112.249537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.249537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.783136 (E_RNA) where: Base-Base interactions energy: -755.887 where: short stacking energy: -321.672 Base-Backbone interact. energy: 2.559 local terms energy: -359.455342 where: bonds (distance) C4'-P energy: -63.041 bonds (distance) P-C4' energy: -70.524 flat angles C4'-P-C4' energy: -70.689 flat angles P-C4'-P energy: -53.363 tors. eta vs tors. theta energy: -101.838 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: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1131.877695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.877695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.572600 (E_RNA) where: Base-Base interactions energy: -774.570 where: short stacking energy: -337.060 Base-Backbone interact. energy: -2.161 local terms energy: -355.841912 where: bonds (distance) C4'-P energy: -67.130 bonds (distance) P-C4' energy: -59.659 flat angles C4'-P-C4' energy: -76.614 flat angles P-C4'-P energy: -49.994 tors. eta vs tors. theta energy: -102.445 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: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1026.631176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.631176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.994720 (E_RNA) where: Base-Base interactions energy: -708.458 where: short stacking energy: -314.669 Base-Backbone interact. energy: -1.280 local terms energy: -318.256963 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -58.144 flat angles C4'-P-C4' energy: -70.833 flat angles P-C4'-P energy: -43.335 tors. eta vs tors. theta energy: -94.823 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: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -979.605459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.605459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.094977 (E_RNA) where: Base-Base interactions energy: -657.096 where: short stacking energy: -295.605 Base-Backbone interact. energy: -2.093 local terms energy: -320.905518 where: bonds (distance) C4'-P energy: -63.000 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -67.937 flat angles P-C4'-P energy: -48.806 tors. eta vs tors. theta energy: -87.106 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: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -949.339409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.339409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.907993 (E_RNA) where: Base-Base interactions energy: -652.606 where: short stacking energy: -294.158 Base-Backbone interact. energy: 0.835 local terms energy: -298.137644 where: bonds (distance) C4'-P energy: -55.137 bonds (distance) P-C4' energy: -60.287 flat angles C4'-P-C4' energy: -56.605 flat angles P-C4'-P energy: -46.395 tors. eta vs tors. theta energy: -79.713 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: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -944.299855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.299855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.080750 (E_RNA) where: Base-Base interactions energy: -651.374 where: short stacking energy: -302.510 Base-Backbone interact. energy: -0.374 local terms energy: -293.332488 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -69.333 flat angles P-C4'-P energy: -38.965 tors. eta vs tors. theta energy: -91.688 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: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -869.524359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.524359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.656461 (E_RNA) where: Base-Base interactions energy: -595.102 where: short stacking energy: -252.538 Base-Backbone interact. energy: -1.131 local terms energy: -274.423105 where: bonds (distance) C4'-P energy: -58.836 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -58.172 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -68.076 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: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -819.599655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.599655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.622370 (E_RNA) where: Base-Base interactions energy: -549.033 where: short stacking energy: -232.360 Base-Backbone interact. energy: -0.462 local terms energy: -271.127296 where: bonds (distance) C4'-P energy: -56.076 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -56.285 flat angles P-C4'-P energy: -43.312 tors. eta vs tors. theta energy: -57.988 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: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -783.809634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.809634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.333223 (E_RNA) where: Base-Base interactions energy: -521.818 where: short stacking energy: -220.313 Base-Backbone interact. energy: -1.494 local terms energy: -262.020844 where: bonds (distance) C4'-P energy: -54.950 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -61.358 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: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -801.963637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.963637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.025009 (E_RNA) where: Base-Base interactions energy: -545.477 where: short stacking energy: -229.091 Base-Backbone interact. energy: -0.293 local terms energy: -257.254770 where: bonds (distance) C4'-P energy: -49.242 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -69.863 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: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1118.016877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.016877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.415210 (E_RNA) where: Base-Base interactions energy: -762.151 where: short stacking energy: -338.675 Base-Backbone interact. energy: -0.602 local terms energy: -355.662072 where: bonds (distance) C4'-P energy: -65.222 bonds (distance) P-C4' energy: -66.837 flat angles C4'-P-C4' energy: -65.889 flat angles P-C4'-P energy: -53.485 tors. eta vs tors. theta energy: -104.228 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: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1105.830150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.830150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.259740 (E_RNA) where: Base-Base interactions energy: -768.212 where: short stacking energy: -327.449 Base-Backbone interact. energy: -1.578 local terms energy: -337.469481 where: bonds (distance) C4'-P energy: -65.661 bonds (distance) P-C4' energy: -59.978 flat angles C4'-P-C4' energy: -75.932 flat angles P-C4'-P energy: -43.540 tors. eta vs tors. theta energy: -92.360 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1032.499245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.499245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.122176 (E_RNA) where: Base-Base interactions energy: -699.674 where: short stacking energy: -314.247 Base-Backbone interact. energy: -0.789 local terms energy: -332.659156 where: bonds (distance) C4'-P energy: -63.981 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -73.783 flat angles P-C4'-P energy: -46.598 tors. eta vs tors. theta energy: -95.484 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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -957.573431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.573431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.704099 (E_RNA) where: Base-Base interactions energy: -629.304 where: short stacking energy: -273.040 Base-Backbone interact. energy: -3.718 local terms energy: -325.682771 where: bonds (distance) C4'-P energy: -65.272 bonds (distance) P-C4' energy: -66.925 flat angles C4'-P-C4' energy: -72.667 flat angles P-C4'-P energy: -44.202 tors. eta vs tors. theta energy: -76.615 Dist. restrs. and SS energy: 1.131 (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: 325 Temperature: 1.100000 Total energy: -951.439687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.439687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.105724 (E_RNA) where: Base-Base interactions energy: -631.722 where: short stacking energy: -287.124 Base-Backbone interact. energy: -1.269 local terms energy: -319.114006 where: bonds (distance) C4'-P energy: -59.209 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -74.787 flat angles P-C4'-P energy: -49.494 tors. eta vs tors. theta energy: -85.996 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: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -894.030325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.030325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.335519 (E_RNA) where: Base-Base interactions energy: -609.216 where: short stacking energy: -275.628 Base-Backbone interact. energy: -0.354 local terms energy: -286.765696 where: bonds (distance) C4'-P energy: -53.401 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -63.211 flat angles P-C4'-P energy: -41.952 tors. eta vs tors. theta energy: -74.981 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: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -873.464031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.464031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.861986 (E_RNA) where: Base-Base interactions energy: -597.129 where: short stacking energy: -254.610 Base-Backbone interact. energy: -0.935 local terms energy: -277.797750 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -56.706 flat angles C4'-P-C4' energy: -64.965 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -66.570 Dist. restrs. and SS energy: 2.398 (S_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: 325 Temperature: 1.250000 Total energy: -833.290456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.290456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.192812 (E_RNA) where: Base-Base interactions energy: -562.123 where: short stacking energy: -241.880 Base-Backbone interact. energy: -2.401 local terms energy: -269.668453 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -58.069 flat angles C4'-P-C4' energy: -63.973 flat angles P-C4'-P energy: -43.336 tors. eta vs tors. theta energy: -54.477 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: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -784.651948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.651948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.106526 (E_RNA) where: Base-Base interactions energy: -528.716 where: short stacking energy: -220.772 Base-Backbone interact. energy: -0.698 local terms energy: -257.692142 where: bonds (distance) C4'-P energy: -55.206 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 2.455 (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: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -757.889840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.889840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.570564 (E_RNA) where: Base-Base interactions energy: -496.930 where: short stacking energy: -193.739 Base-Backbone interact. energy: -0.579 local terms energy: -261.061731 where: bonds (distance) C4'-P energy: -62.083 bonds (distance) P-C4' energy: -59.937 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -44.968 tors. eta vs tors. theta energy: -46.180 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: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1102.511912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.511912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.040720 (E_RNA) where: Base-Base interactions energy: -753.062 where: short stacking energy: -329.252 Base-Backbone interact. energy: -0.870 local terms energy: -349.108565 where: bonds (distance) C4'-P energy: -61.652 bonds (distance) P-C4' energy: -63.671 flat angles C4'-P-C4' energy: -68.420 flat angles P-C4'-P energy: -56.875 tors. eta vs tors. theta energy: -98.491 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: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1075.118723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.118723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.107356 (E_RNA) where: Base-Base interactions energy: -744.745 where: short stacking energy: -320.837 Base-Backbone interact. energy: -0.022 local terms energy: -331.340148 where: bonds (distance) C4'-P energy: -64.175 bonds (distance) P-C4' energy: -62.303 flat angles C4'-P-C4' energy: -64.876 flat angles P-C4'-P energy: -44.140 tors. eta vs tors. theta energy: -95.845 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: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1039.689459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.689459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.069848 (E_RNA) where: Base-Base interactions energy: -726.460 where: short stacking energy: -303.288 Base-Backbone interact. energy: -1.923 local terms energy: -311.687306 where: bonds (distance) C4'-P energy: -66.452 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -63.453 flat angles P-C4'-P energy: -44.519 tors. eta vs tors. theta energy: -84.221 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: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -971.488204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.488204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.980325 (E_RNA) where: Base-Base interactions energy: -640.323 where: short stacking energy: -292.787 Base-Backbone interact. energy: -1.594 local terms energy: -330.063166 where: bonds (distance) C4'-P energy: -53.611 bonds (distance) P-C4' energy: -67.794 flat angles C4'-P-C4' energy: -78.550 flat angles P-C4'-P energy: -52.880 tors. eta vs tors. theta energy: -77.227 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: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -899.957736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.957736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.838821 (E_RNA) where: Base-Base interactions energy: -624.335 where: short stacking energy: -286.865 Base-Backbone interact. energy: -0.911 local terms energy: -277.592594 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -60.203 flat angles P-C4'-P energy: -39.393 tors. eta vs tors. theta energy: -81.852 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: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -886.768325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.768325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.599813 (E_RNA) where: Base-Base interactions energy: -571.008 where: short stacking energy: -263.158 Base-Backbone interact. energy: -1.027 local terms energy: -316.564129 where: bonds (distance) C4'-P energy: -65.509 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -70.308 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -82.421 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: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -845.355872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.355872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.142680 (E_RNA) where: Base-Base interactions energy: -583.967 where: short stacking energy: -248.025 Base-Backbone interact. energy: -1.202 local terms energy: -260.973733 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -56.429 flat angles C4'-P-C4' energy: -57.970 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -66.625 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: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -825.566540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.566540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.354150 (E_RNA) where: Base-Base interactions energy: -555.177 where: short stacking energy: -237.153 Base-Backbone interact. energy: 0.036 local terms energy: -272.213268 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -67.232 flat angles C4'-P-C4' energy: -61.066 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -65.569 Dist. restrs. and SS energy: 1.788 (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: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -801.175710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.175710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.891020 (E_RNA) where: Base-Base interactions energy: -555.752 where: short stacking energy: -242.599 Base-Backbone interact. energy: -1.164 local terms energy: -244.974901 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -61.555 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -63.076 Dist. restrs. and SS energy: 0.715 (S_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: 326 Temperature: 1.350000 Total energy: -754.330339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.330339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.524783 (E_RNA) where: Base-Base interactions energy: -516.499 where: short stacking energy: -221.698 Base-Backbone interact. energy: -0.167 local terms energy: -238.858973 where: bonds (distance) C4'-P energy: -54.893 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -54.585 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -57.451 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: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1116.682468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.682468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.323180 (E_RNA) where: Base-Base interactions energy: -765.666 where: short stacking energy: -336.615 Base-Backbone interact. energy: -0.955 local terms energy: -350.701305 where: bonds (distance) C4'-P energy: -63.394 bonds (distance) P-C4' energy: -66.996 flat angles C4'-P-C4' energy: -66.628 flat angles P-C4'-P energy: -51.970 tors. eta vs tors. theta energy: -101.712 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: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1092.848432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.848432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.391582 (E_RNA) where: Base-Base interactions energy: -758.217 where: short stacking energy: -321.077 Base-Backbone interact. energy: -3.991 local terms energy: -331.184118 where: bonds (distance) C4'-P energy: -60.723 bonds (distance) P-C4' energy: -62.312 flat angles C4'-P-C4' energy: -67.727 flat angles P-C4'-P energy: -46.553 tors. eta vs tors. theta energy: -93.870 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: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -999.658731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.658731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.285688 (E_RNA) where: Base-Base interactions energy: -686.785 where: short stacking energy: -292.062 Base-Backbone interact. energy: -1.282 local terms energy: -312.218621 where: bonds (distance) C4'-P energy: -59.010 bonds (distance) P-C4' energy: -59.031 flat angles C4'-P-C4' energy: -67.975 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -85.978 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: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -965.827268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.827268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.290564 (E_RNA) where: Base-Base interactions energy: -655.015 where: short stacking energy: -273.930 Base-Backbone interact. energy: -1.808 local terms energy: -309.467087 where: bonds (distance) C4'-P energy: -55.409 bonds (distance) P-C4' energy: -61.125 flat angles C4'-P-C4' energy: -71.586 flat angles P-C4'-P energy: -42.564 tors. eta vs tors. theta energy: -78.783 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: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -954.691669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.691669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.927715 (E_RNA) where: Base-Base interactions energy: -642.892 where: short stacking energy: -290.765 Base-Backbone interact. energy: -1.881 local terms energy: -310.155003 where: bonds (distance) C4'-P energy: -56.378 bonds (distance) P-C4' energy: -57.146 flat angles C4'-P-C4' energy: -69.644 flat angles P-C4'-P energy: -44.070 tors. eta vs tors. theta energy: -82.916 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: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -923.429504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.429504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.504808 (E_RNA) where: Base-Base interactions energy: -635.858 where: short stacking energy: -286.943 Base-Backbone interact. energy: -1.583 local terms energy: -287.063890 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -59.025 flat angles C4'-P-C4' energy: -57.913 flat angles P-C4'-P energy: -42.935 tors. eta vs tors. theta energy: -78.037 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: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -819.478119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.478119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.698232 (E_RNA) where: Base-Base interactions energy: -552.393 where: short stacking energy: -230.825 Base-Backbone interact. energy: 0.660 local terms energy: -268.965389 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -63.512 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -44.130 tors. eta vs tors. theta energy: -54.159 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: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -778.400415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.400415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.626139 (E_RNA) where: Base-Base interactions energy: -547.109 where: short stacking energy: -236.068 Base-Backbone interact. energy: 2.761 local terms energy: -235.278802 where: bonds (distance) C4'-P energy: -50.310 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -50.789 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: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -793.372766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.372766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.770362 (E_RNA) where: Base-Base interactions energy: -535.738 where: short stacking energy: -217.022 Base-Backbone interact. energy: -1.512 local terms energy: -256.520090 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -62.036 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -43.542 tors. eta vs tors. theta energy: -55.814 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: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -805.182587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.182587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.950835 (E_RNA) where: Base-Base interactions energy: -542.240 where: short stacking energy: -243.228 Base-Backbone interact. energy: 1.061 local terms energy: -264.771526 where: bonds (distance) C4'-P energy: -54.448 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -60.920 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -63.322 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: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1112.073348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.073348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.686528 (E_RNA) where: Base-Base interactions energy: -772.295 where: short stacking energy: -346.692 Base-Backbone interact. energy: -1.698 local terms energy: -338.693432 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -64.414 flat angles C4'-P-C4' energy: -71.668 flat angles P-C4'-P energy: -53.245 tors. eta vs tors. theta energy: -103.951 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: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1118.903548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.903548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.210262 (E_RNA) where: Base-Base interactions energy: -771.577 where: short stacking energy: -319.898 Base-Backbone interact. energy: -2.653 local terms energy: -345.980424 where: bonds (distance) C4'-P energy: -65.366 bonds (distance) P-C4' energy: -62.773 flat angles C4'-P-C4' energy: -77.277 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -100.195 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: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1059.860981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.860981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.132572 (E_RNA) where: Base-Base interactions energy: -708.336 where: short stacking energy: -324.652 Base-Backbone interact. energy: -1.616 local terms energy: -351.180984 where: bonds (distance) C4'-P energy: -64.821 bonds (distance) P-C4' energy: -66.406 flat angles C4'-P-C4' energy: -74.935 flat angles P-C4'-P energy: -47.275 tors. eta vs tors. theta energy: -97.743 Dist. restrs. and SS energy: 1.272 (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: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -971.791419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.791419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.608241 (E_RNA) where: Base-Base interactions energy: -658.985 where: short stacking energy: -301.574 Base-Backbone interact. energy: -1.897 local terms energy: -311.726215 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -58.358 flat angles C4'-P-C4' energy: -64.521 flat angles P-C4'-P energy: -43.720 tors. eta vs tors. theta energy: -94.778 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: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -932.185520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.185520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.528452 (E_RNA) where: Base-Base interactions energy: -634.689 where: short stacking energy: -270.056 Base-Backbone interact. energy: -1.300 local terms energy: -298.539343 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -65.255 flat angles C4'-P-C4' energy: -66.665 flat angles P-C4'-P energy: -44.231 tors. eta vs tors. theta energy: -71.466 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: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -907.711701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.711701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.422659 (E_RNA) where: Base-Base interactions energy: -616.933 where: short stacking energy: -281.838 Base-Backbone interact. energy: -0.091 local terms energy: -291.398316 where: bonds (distance) C4'-P energy: -60.210 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -57.854 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -90.936 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: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -827.443232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.443232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.130277 (E_RNA) where: Base-Base interactions energy: -576.175 where: short stacking energy: -235.838 Base-Backbone interact. energy: -1.012 local terms energy: -250.943844 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -64.228 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -60.700 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: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -827.140649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.140649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.603021 (E_RNA) where: Base-Base interactions energy: -557.161 where: short stacking energy: -250.030 Base-Backbone interact. energy: 0.416 local terms energy: -270.858401 where: bonds (distance) C4'-P energy: -53.587 bonds (distance) P-C4' energy: -62.718 flat angles C4'-P-C4' energy: -63.534 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -61.192 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: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -798.391214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.391214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.327378 (E_RNA) where: Base-Base interactions energy: -534.470 where: short stacking energy: -208.085 Base-Backbone interact. energy: -0.231 local terms energy: -264.626321 where: bonds (distance) C4'-P energy: -52.852 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -64.879 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -57.617 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: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -761.137809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.137809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.618180 (E_RNA) where: Base-Base interactions energy: -512.241 where: short stacking energy: -215.661 Base-Backbone interact. energy: -0.692 local terms energy: -251.685082 where: bonds (distance) C4'-P energy: -58.562 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -55.508 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -61.407 Dist. restrs. and SS energy: 3.480 (S_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: 329 Temperature: 0.900000 Total energy: -1135.577727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.577727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.156448 (E_RNA) where: Base-Base interactions energy: -765.704 where: short stacking energy: -342.120 Base-Backbone interact. energy: -0.523 local terms energy: -369.929196 where: bonds (distance) C4'-P energy: -65.392 bonds (distance) P-C4' energy: -73.555 flat angles C4'-P-C4' energy: -75.630 flat angles P-C4'-P energy: -54.561 tors. eta vs tors. theta energy: -100.791 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: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1098.324767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.324767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.716484 (E_RNA) where: Base-Base interactions energy: -780.880 where: short stacking energy: -319.964 Base-Backbone interact. energy: -1.993 local terms energy: -315.843495 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -56.839 flat angles C4'-P-C4' energy: -69.536 flat angles P-C4'-P energy: -44.213 tors. eta vs tors. theta energy: -96.680 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: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1041.808233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.808233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.427026 (E_RNA) where: Base-Base interactions energy: -718.217 where: short stacking energy: -329.175 Base-Backbone interact. energy: 1.916 local terms energy: -326.126175 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -58.335 flat angles C4'-P-C4' energy: -71.714 flat angles P-C4'-P energy: -52.213 tors. eta vs tors. theta energy: -90.791 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: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -979.454786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.454786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.935935 (E_RNA) where: Base-Base interactions energy: -661.645 where: short stacking energy: -282.754 Base-Backbone interact. energy: -1.849 local terms energy: -316.441901 where: bonds (distance) C4'-P energy: -58.017 bonds (distance) P-C4' energy: -60.548 flat angles C4'-P-C4' energy: -68.577 flat angles P-C4'-P energy: -41.918 tors. eta vs tors. theta energy: -87.382 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: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -888.721286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.721286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.003016 (E_RNA) where: Base-Base interactions energy: -599.877 where: short stacking energy: -258.494 Base-Backbone interact. energy: 0.230 local terms energy: -290.356021 where: bonds (distance) C4'-P energy: -60.647 bonds (distance) P-C4' energy: -61.537 flat angles C4'-P-C4' energy: -62.363 flat angles P-C4'-P energy: -40.244 tors. eta vs tors. theta energy: -65.566 Dist. restrs. and SS energy: 1.282 (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: 329 Temperature: 1.150000 Total energy: -885.932362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.932362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.182627 (E_RNA) where: Base-Base interactions energy: -594.318 where: short stacking energy: -255.896 Base-Backbone interact. energy: 0.272 local terms energy: -293.137374 where: bonds (distance) C4'-P energy: -55.382 bonds (distance) P-C4' energy: -60.042 flat angles C4'-P-C4' energy: -68.158 flat angles P-C4'-P energy: -46.042 tors. eta vs tors. theta energy: -63.513 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: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -861.893888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.893888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.305190 (E_RNA) where: Base-Base interactions energy: -588.117 where: short stacking energy: -249.667 Base-Backbone interact. energy: 6.514 local terms energy: -281.702285 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -57.850 flat angles C4'-P-C4' energy: -59.723 flat angles P-C4'-P energy: -48.464 tors. eta vs tors. theta energy: -67.194 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: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -834.121537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.121537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.459683 (E_RNA) where: Base-Base interactions energy: -580.929 where: short stacking energy: -263.375 Base-Backbone interact. energy: 1.868 local terms energy: -256.398959 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -52.350 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -67.745 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: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -797.095543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.095543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.343245 (E_RNA) where: Base-Base interactions energy: -565.105 where: short stacking energy: -263.298 Base-Backbone interact. energy: 0.865 local terms energy: -234.102652 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -53.779 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -65.148 Dist. restrs. and SS energy: 1.248 (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: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -754.846616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.846616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.405454 (E_RNA) where: Base-Base interactions energy: -514.811 where: short stacking energy: -214.085 Base-Backbone interact. energy: -0.114 local terms energy: -243.480379 where: bonds (distance) C4'-P energy: -69.611 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 3.559 (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: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1124.267373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.267373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.056967 (E_RNA) where: Base-Base interactions energy: -761.278 where: short stacking energy: -343.215 Base-Backbone interact. energy: -1.937 local terms energy: -361.842577 where: bonds (distance) C4'-P energy: -70.307 bonds (distance) P-C4' energy: -68.373 flat angles C4'-P-C4' energy: -68.233 flat angles P-C4'-P energy: -45.189 tors. eta vs tors. theta energy: -109.740 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: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1101.225778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.225778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.836950 (E_RNA) where: Base-Base interactions energy: -743.587 where: short stacking energy: -336.662 Base-Backbone interact. energy: -3.833 local terms energy: -354.417353 where: bonds (distance) C4'-P energy: -58.527 bonds (distance) P-C4' energy: -65.425 flat angles C4'-P-C4' energy: -74.104 flat angles P-C4'-P energy: -56.613 tors. eta vs tors. theta energy: -99.749 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: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1014.691936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.691936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.289553 (E_RNA) where: Base-Base interactions energy: -701.235 where: short stacking energy: -323.908 Base-Backbone interact. energy: -1.075 local terms energy: -312.979465 where: bonds (distance) C4'-P energy: -65.154 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -62.675 flat angles P-C4'-P energy: -45.751 tors. eta vs tors. theta energy: -89.667 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: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -996.571212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.571212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.773332 (E_RNA) where: Base-Base interactions energy: -678.469 where: short stacking energy: -303.429 Base-Backbone interact. energy: -0.660 local terms energy: -318.644458 where: bonds (distance) C4'-P energy: -60.610 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -74.530 flat angles P-C4'-P energy: -43.827 tors. eta vs tors. theta energy: -86.532 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: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -887.099735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.099735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.718757 (E_RNA) where: Base-Base interactions energy: -594.514 where: short stacking energy: -247.404 Base-Backbone interact. energy: -0.767 local terms energy: -292.437509 where: bonds (distance) C4'-P energy: -64.584 bonds (distance) P-C4' energy: -62.247 flat angles C4'-P-C4' energy: -66.408 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -62.662 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: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -874.978994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.978994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.674624 (E_RNA) where: Base-Base interactions energy: -600.218 where: short stacking energy: -252.379 Base-Backbone interact. energy: -0.603 local terms energy: -275.854011 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -60.999 flat angles C4'-P-C4' energy: -66.248 flat angles P-C4'-P energy: -46.510 tors. eta vs tors. theta energy: -53.592 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: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -886.585934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.585934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.103020 (E_RNA) where: Base-Base interactions energy: -598.920 where: short stacking energy: -262.462 Base-Backbone interact. energy: -0.292 local terms energy: -288.891320 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -58.628 flat angles C4'-P-C4' energy: -62.898 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -74.911 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -835.230008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.230008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.306361 (E_RNA) where: Base-Base interactions energy: -568.419 where: short stacking energy: -240.771 Base-Backbone interact. energy: 1.107 local terms energy: -268.993801 where: bonds (distance) C4'-P energy: -57.130 bonds (distance) P-C4' energy: -51.526 flat angles C4'-P-C4' energy: -63.980 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -59.125 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: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -797.774681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.774681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.526615 (E_RNA) where: Base-Base interactions energy: -550.535 where: short stacking energy: -225.543 Base-Backbone interact. energy: -2.567 local terms energy: -245.424816 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -62.287 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -49.813 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: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -777.465060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.465060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.992728 (E_RNA) where: Base-Base interactions energy: -516.018 where: short stacking energy: -221.513 Base-Backbone interact. energy: 1.145 local terms energy: -263.120010 where: bonds (distance) C4'-P energy: -57.546 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -65.300 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -54.925 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: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1142.899650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.899650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.499008 (E_RNA) where: Base-Base interactions energy: -786.323 where: short stacking energy: -360.883 Base-Backbone interact. energy: -3.285 local terms energy: -353.890753 where: bonds (distance) C4'-P energy: -57.839 bonds (distance) P-C4' energy: -68.465 flat angles C4'-P-C4' energy: -75.063 flat angles P-C4'-P energy: -46.420 tors. eta vs tors. theta energy: -106.104 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: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1073.586380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.586380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.661829 (E_RNA) where: Base-Base interactions energy: -768.087 where: short stacking energy: -311.140 Base-Backbone interact. energy: -2.183 local terms energy: -304.392159 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -60.451 flat angles C4'-P-C4' energy: -65.460 flat angles P-C4'-P energy: -44.770 tors. eta vs tors. theta energy: -84.110 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: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1005.677196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.677196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.734287 (E_RNA) where: Base-Base interactions energy: -680.045 where: short stacking energy: -300.068 Base-Backbone interact. energy: -1.300 local terms energy: -325.389045 where: bonds (distance) C4'-P energy: -58.167 bonds (distance) P-C4' energy: -61.721 flat angles C4'-P-C4' energy: -73.535 flat angles P-C4'-P energy: -49.246 tors. eta vs tors. theta energy: -82.720 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: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -995.947330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.947330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.287153 (E_RNA) where: Base-Base interactions energy: -672.154 where: short stacking energy: -290.484 Base-Backbone interact. energy: -1.407 local terms energy: -322.726094 where: bonds (distance) C4'-P energy: -64.737 bonds (distance) P-C4' energy: -56.683 flat angles C4'-P-C4' energy: -67.939 flat angles P-C4'-P energy: -46.817 tors. eta vs tors. theta energy: -86.550 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: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -890.689085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.689085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.788803 (E_RNA) where: Base-Base interactions energy: -598.695 where: short stacking energy: -267.181 Base-Backbone interact. energy: -3.523 local terms energy: -289.570850 where: bonds (distance) C4'-P energy: -57.068 bonds (distance) P-C4' energy: -63.984 flat angles C4'-P-C4' energy: -67.953 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -67.856 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: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -886.132915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.132915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.340029 (E_RNA) where: Base-Base interactions energy: -598.590 where: short stacking energy: -286.471 Base-Backbone interact. energy: -0.491 local terms energy: -288.258870 where: bonds (distance) C4'-P energy: -58.699 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -60.388 flat angles P-C4'-P energy: -43.550 tors. eta vs tors. theta energy: -73.484 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: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -854.372098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.372098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.622870 (E_RNA) where: Base-Base interactions energy: -581.080 where: short stacking energy: -244.847 Base-Backbone interact. energy: -1.563 local terms energy: -272.980429 where: bonds (distance) C4'-P energy: -56.558 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -62.135 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -69.680 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: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -832.826884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.826884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.215836 (E_RNA) where: Base-Base interactions energy: -586.759 where: short stacking energy: -233.127 Base-Backbone interact. energy: -1.130 local terms energy: -245.327481 where: bonds (distance) C4'-P energy: -52.218 bonds (distance) P-C4' energy: -63.260 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -50.525 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: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -796.962975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.962975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.857103 (E_RNA) where: Base-Base interactions energy: -548.681 where: short stacking energy: -232.994 Base-Backbone interact. energy: -0.968 local terms energy: -248.208273 where: bonds (distance) C4'-P energy: -47.701 bonds (distance) P-C4' energy: -54.290 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -57.881 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: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -741.871933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.871933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.969259 (E_RNA) where: Base-Base interactions energy: -516.742 where: short stacking energy: -221.915 Base-Backbone interact. energy: 0.033 local terms energy: -226.260346 where: bonds (distance) C4'-P energy: -57.615 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -43.250 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: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1118.529049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.529049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.394691 (E_RNA) where: Base-Base interactions energy: -768.408 where: short stacking energy: -327.799 Base-Backbone interact. energy: 0.013 local terms energy: -350.999958 where: bonds (distance) C4'-P energy: -62.578 bonds (distance) P-C4' energy: -68.891 flat angles C4'-P-C4' energy: -71.201 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -104.371 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: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1105.736837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.736837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.070610 (E_RNA) where: Base-Base interactions energy: -770.269 where: short stacking energy: -317.637 Base-Backbone interact. energy: -1.841 local terms energy: -333.960603 where: bonds (distance) C4'-P energy: -63.531 bonds (distance) P-C4' energy: -61.925 flat angles C4'-P-C4' energy: -69.426 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -98.396 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: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1027.951742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.951742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.305899 (E_RNA) where: Base-Base interactions energy: -713.497 where: short stacking energy: -299.660 Base-Backbone interact. energy: -0.416 local terms energy: -315.393213 where: bonds (distance) C4'-P energy: -57.053 bonds (distance) P-C4' energy: -59.263 flat angles C4'-P-C4' energy: -69.303 flat angles P-C4'-P energy: -45.463 tors. eta vs tors. theta energy: -84.311 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: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -982.695701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.695701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.365798 (E_RNA) where: Base-Base interactions energy: -662.441 where: short stacking energy: -273.177 Base-Backbone interact. energy: -0.646 local terms energy: -320.278762 where: bonds (distance) C4'-P energy: -67.851 bonds (distance) P-C4' energy: -58.749 flat angles C4'-P-C4' energy: -68.743 flat angles P-C4'-P energy: -49.820 tors. eta vs tors. theta energy: -75.115 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: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -948.023758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.023758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.419459 (E_RNA) where: Base-Base interactions energy: -627.362 where: short stacking energy: -288.293 Base-Backbone interact. energy: -1.780 local terms energy: -319.277149 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -65.793 flat angles C4'-P-C4' energy: -67.578 flat angles P-C4'-P energy: -47.818 tors. eta vs tors. theta energy: -84.012 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: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -895.842781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.842781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.208671 (E_RNA) where: Base-Base interactions energy: -612.647 where: short stacking energy: -270.793 Base-Backbone interact. energy: 0.239 local terms energy: -284.800736 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -71.425 flat angles P-C4'-P energy: -43.808 tors. eta vs tors. theta energy: -65.306 Dist. restrs. and SS energy: 1.366 (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: 332 Temperature: 1.200000 Total energy: -831.150037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.150037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.376751 (E_RNA) where: Base-Base interactions energy: -566.105 where: short stacking energy: -237.662 Base-Backbone interact. energy: -1.397 local terms energy: -265.874208 where: bonds (distance) C4'-P energy: -58.448 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -61.036 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -61.357 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. 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: -847.430912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.430912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.976761 (E_RNA) where: Base-Base interactions energy: -587.657 where: short stacking energy: -249.178 Base-Backbone interact. energy: 3.387 local terms energy: -263.706461 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -53.763 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -69.964 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: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -787.794705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.794705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.991079 (E_RNA) where: Base-Base interactions energy: -528.527 where: short stacking energy: -232.704 Base-Backbone interact. energy: -0.417 local terms energy: -260.046579 where: bonds (distance) C4'-P energy: -58.366 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -55.177 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: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -771.349267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.349267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.092442 (E_RNA) where: Base-Base interactions energy: -522.408 where: short stacking energy: -222.082 Base-Backbone interact. energy: -0.466 local terms energy: -250.218521 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -63.756 flat angles C4'-P-C4' energy: -58.368 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 1.743 (S_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: 333 Temperature: 0.900000 Total energy: -1143.104987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.104987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.419564 (E_RNA) where: Base-Base interactions energy: -774.113 where: short stacking energy: -355.609 Base-Backbone interact. energy: -0.515 local terms energy: -368.791072 where: bonds (distance) C4'-P energy: -65.126 bonds (distance) P-C4' energy: -71.786 flat angles C4'-P-C4' energy: -77.646 flat angles P-C4'-P energy: -51.496 tors. eta vs tors. theta energy: -102.737 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: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1097.314589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.314589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.212110 (E_RNA) where: Base-Base interactions energy: -757.661 where: short stacking energy: -316.357 Base-Backbone interact. energy: -1.975 local terms energy: -339.576615 where: bonds (distance) C4'-P energy: -63.103 bonds (distance) P-C4' energy: -61.183 flat angles C4'-P-C4' energy: -71.457 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -98.090 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: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1016.482200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.482200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.820359 (E_RNA) where: Base-Base interactions energy: -683.063 where: short stacking energy: -300.490 Base-Backbone interact. energy: -1.760 local terms energy: -331.996679 where: bonds (distance) C4'-P energy: -61.558 bonds (distance) P-C4' energy: -63.706 flat angles C4'-P-C4' energy: -66.994 flat angles P-C4'-P energy: -55.466 tors. eta vs tors. theta energy: -84.273 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: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -962.886876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.886876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.646419 (E_RNA) where: Base-Base interactions energy: -636.667 where: short stacking energy: -266.373 Base-Backbone interact. energy: -1.065 local terms energy: -325.914554 where: bonds (distance) C4'-P energy: -65.694 bonds (distance) P-C4' energy: -64.152 flat angles C4'-P-C4' energy: -64.565 flat angles P-C4'-P energy: -54.594 tors. eta vs tors. theta energy: -76.910 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: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -949.548637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.548637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.037003 (E_RNA) where: Base-Base interactions energy: -645.963 where: short stacking energy: -294.187 Base-Backbone interact. energy: -0.744 local terms energy: -303.329384 where: bonds (distance) C4'-P energy: -55.107 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -68.963 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -82.716 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: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -860.448039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.448039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.163891 (E_RNA) where: Base-Base interactions energy: -571.865 where: short stacking energy: -252.723 Base-Backbone interact. energy: 0.090 local terms energy: -289.389555 where: bonds (distance) C4'-P energy: -59.404 bonds (distance) P-C4' energy: -57.243 flat angles C4'-P-C4' energy: -55.979 flat angles P-C4'-P energy: -44.933 tors. eta vs tors. theta energy: -71.830 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: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -849.139118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.139118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.476099 (E_RNA) where: Base-Base interactions energy: -584.274 where: short stacking energy: -240.683 Base-Backbone interact. energy: -0.583 local terms energy: -265.619854 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -64.467 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -64.623 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: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -803.511985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.511985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.693242 (E_RNA) where: Base-Base interactions energy: -539.626 where: short stacking energy: -231.324 Base-Backbone interact. energy: -0.843 local terms energy: -265.224364 where: bonds (distance) C4'-P energy: -57.428 bonds (distance) P-C4' energy: -61.573 flat angles C4'-P-C4' energy: -63.403 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -55.253 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -834.414850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.414850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.430425 (E_RNA) where: Base-Base interactions energy: -564.311 where: short stacking energy: -238.925 Base-Backbone interact. energy: -0.447 local terms energy: -273.672924 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -55.142 flat angles C4'-P-C4' energy: -65.148 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -64.946 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: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -763.011216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.011216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.873938 (E_RNA) where: Base-Base interactions energy: -524.507 where: short stacking energy: -214.468 Base-Backbone interact. energy: -0.909 local terms energy: -238.458379 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -61.186 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -55.413 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1110.970314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.970314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.649514 (E_RNA) where: Base-Base interactions energy: -768.283 where: short stacking energy: -323.123 Base-Backbone interact. energy: -1.095 local terms energy: -342.271510 where: bonds (distance) C4'-P energy: -72.887 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -71.705 flat angles P-C4'-P energy: -48.235 tors. eta vs tors. theta energy: -95.650 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: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1116.996847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.996847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.495695 (E_RNA) where: Base-Base interactions energy: -755.617 where: short stacking energy: -327.400 Base-Backbone interact. energy: -2.240 local terms energy: -359.638864 where: bonds (distance) C4'-P energy: -64.837 bonds (distance) P-C4' energy: -67.270 flat angles C4'-P-C4' energy: -70.975 flat angles P-C4'-P energy: -56.718 tors. eta vs tors. theta energy: -99.839 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: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -995.282549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.282549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.017925 (E_RNA) where: Base-Base interactions energy: -681.905 where: short stacking energy: -282.589 Base-Backbone interact. energy: 0.632 local terms energy: -315.744905 where: bonds (distance) C4'-P energy: -61.107 bonds (distance) P-C4' energy: -59.142 flat angles C4'-P-C4' energy: -65.296 flat angles P-C4'-P energy: -44.285 tors. eta vs tors. theta energy: -85.915 Dist. restrs. and SS energy: 1.735 (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: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1013.901759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.901759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.832581 (E_RNA) where: Base-Base interactions energy: -691.430 where: short stacking energy: -294.058 Base-Backbone interact. energy: -1.343 local terms energy: -322.059978 where: bonds (distance) C4'-P energy: -62.635 bonds (distance) P-C4' energy: -59.156 flat angles C4'-P-C4' energy: -69.332 flat angles P-C4'-P energy: -43.736 tors. eta vs tors. theta energy: -87.200 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: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -888.797952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.797952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.562859 (E_RNA) where: Base-Base interactions energy: -608.071 where: short stacking energy: -275.471 Base-Backbone interact. energy: 2.524 local terms energy: -284.016249 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -55.308 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -45.032 tors. eta vs tors. theta energy: -74.151 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: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -891.787115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.787115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.415327 (E_RNA) where: Base-Base interactions energy: -604.272 where: short stacking energy: -277.999 Base-Backbone interact. energy: -0.416 local terms energy: -287.726371 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -65.531 flat angles P-C4'-P energy: -47.026 tors. eta vs tors. theta energy: -78.347 Dist. restrs. and SS energy: 0.628 (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: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -862.169521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.169521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.147967 (E_RNA) where: Base-Base interactions energy: -588.689 where: short stacking energy: -252.752 Base-Backbone interact. energy: -1.139 local terms energy: -273.320410 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -62.571 flat angles P-C4'-P energy: -43.496 tors. eta vs tors. theta energy: -65.846 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: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -823.163776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.163776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.786586 (E_RNA) where: Base-Base interactions energy: -537.088 where: short stacking energy: -231.788 Base-Backbone interact. energy: 0.263 local terms energy: -286.960875 where: bonds (distance) C4'-P energy: -59.166 bonds (distance) P-C4' energy: -58.174 flat angles C4'-P-C4' energy: -67.899 flat angles P-C4'-P energy: -41.111 tors. eta vs tors. theta energy: -60.612 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: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -770.228117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.228117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.070890 (E_RNA) where: Base-Base interactions energy: -532.153 where: short stacking energy: -210.477 Base-Backbone interact. energy: -1.371 local terms energy: -240.547097 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -778.436958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.436958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.026688 (E_RNA) where: Base-Base interactions energy: -515.965 where: short stacking energy: -228.674 Base-Backbone interact. energy: -0.750 local terms energy: -266.311196 where: bonds (distance) C4'-P energy: -55.268 bonds (distance) P-C4' energy: -64.224 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -64.043 Dist. restrs. and SS energy: 4.590 (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: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1138.091037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.091037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.663778 (E_RNA) where: Base-Base interactions energy: -796.109 where: short stacking energy: -337.475 Base-Backbone interact. energy: -0.519 local terms energy: -342.036280 where: bonds (distance) C4'-P energy: -60.180 bonds (distance) P-C4' energy: -64.481 flat angles C4'-P-C4' energy: -65.384 flat angles P-C4'-P energy: -52.321 tors. eta vs tors. theta energy: -99.670 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: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1114.564196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.564196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.171306 (E_RNA) where: Base-Base interactions energy: -779.270 where: short stacking energy: -329.698 Base-Backbone interact. energy: -1.638 local terms energy: -334.263425 where: bonds (distance) C4'-P energy: -58.762 bonds (distance) P-C4' energy: -65.615 flat angles C4'-P-C4' energy: -66.432 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -102.489 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: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1006.365758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.365758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.960707 (E_RNA) where: Base-Base interactions energy: -665.635 where: short stacking energy: -321.963 Base-Backbone interact. energy: -2.269 local terms energy: -339.056297 where: bonds (distance) C4'-P energy: -66.068 bonds (distance) P-C4' energy: -58.879 flat angles C4'-P-C4' energy: -68.248 flat angles P-C4'-P energy: -46.939 tors. eta vs tors. theta energy: -98.921 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: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1028.274680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.274680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.913981 (E_RNA) where: Base-Base interactions energy: -715.104 where: short stacking energy: -319.114 Base-Backbone interact. energy: 0.964 local terms energy: -317.773925 where: bonds (distance) C4'-P energy: -59.192 bonds (distance) P-C4' energy: -53.236 flat angles C4'-P-C4' energy: -77.678 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -95.394 Dist. restrs. and SS energy: 3.639 (S_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: 335 Temperature: 1.100000 Total energy: -940.316872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.316872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.852625 (E_RNA) where: Base-Base interactions energy: -646.333 where: short stacking energy: -274.777 Base-Backbone interact. energy: 0.506 local terms energy: -295.025759 where: bonds (distance) C4'-P energy: -52.238 bonds (distance) P-C4' energy: -57.273 flat angles C4'-P-C4' energy: -73.919 flat angles P-C4'-P energy: -41.146 tors. eta vs tors. theta energy: -70.450 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: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -875.387602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.387602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.316478 (E_RNA) where: Base-Base interactions energy: -587.744 where: short stacking energy: -253.136 Base-Backbone interact. energy: -2.353 local terms energy: -286.219789 where: bonds (distance) C4'-P energy: -62.283 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -68.066 flat angles P-C4'-P energy: -43.008 tors. eta vs tors. theta energy: -65.566 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -867.077198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.077198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.707334 (E_RNA) where: Base-Base interactions energy: -589.013 where: short stacking energy: -248.530 Base-Backbone interact. energy: 1.096 local terms energy: -280.790053 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -61.594 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -77.179 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: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -802.461373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.461373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.497058 (E_RNA) where: Base-Base interactions energy: -549.178 where: short stacking energy: -231.010 Base-Backbone interact. energy: 5.895 local terms energy: -260.214314 where: bonds (distance) C4'-P energy: -55.485 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -65.797 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -63.430 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: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -769.589861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.589861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.446995 (E_RNA) where: Base-Base interactions energy: -523.362 where: short stacking energy: -213.953 Base-Backbone interact. energy: -1.236 local terms energy: -246.849286 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -742.240802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.240802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.498550 (E_RNA) where: Base-Base interactions energy: -527.437 where: short stacking energy: -218.712 Base-Backbone interact. energy: -1.740 local terms energy: -216.321484 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -55.373 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -47.035 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: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1133.472448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.472448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.843911 (E_RNA) where: Base-Base interactions energy: -779.197 where: short stacking energy: -337.168 Base-Backbone interact. energy: -2.251 local terms energy: -353.395135 where: bonds (distance) C4'-P energy: -62.389 bonds (distance) P-C4' energy: -61.322 flat angles C4'-P-C4' energy: -74.063 flat angles P-C4'-P energy: -54.589 tors. eta vs tors. theta energy: -101.031 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: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1101.725368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.725368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.383020 (E_RNA) where: Base-Base interactions energy: -747.270 where: short stacking energy: -327.327 Base-Backbone interact. energy: 0.385 local terms energy: -355.497846 where: bonds (distance) C4'-P energy: -64.255 bonds (distance) P-C4' energy: -62.940 flat angles C4'-P-C4' energy: -72.815 flat angles P-C4'-P energy: -54.548 tors. eta vs tors. theta energy: -100.940 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: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1008.935676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.935676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.075143 (E_RNA) where: Base-Base interactions energy: -687.239 where: short stacking energy: -283.596 Base-Backbone interact. energy: -0.585 local terms energy: -323.250990 where: bonds (distance) C4'-P energy: -55.599 bonds (distance) P-C4' energy: -59.289 flat angles C4'-P-C4' energy: -67.691 flat angles P-C4'-P energy: -50.155 tors. eta vs tors. theta energy: -90.517 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: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -983.628909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.628909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.075971 (E_RNA) where: Base-Base interactions energy: -658.677 where: short stacking energy: -275.855 Base-Backbone interact. energy: -1.348 local terms energy: -325.050916 where: bonds (distance) C4'-P energy: -64.706 bonds (distance) P-C4' energy: -64.037 flat angles C4'-P-C4' energy: -68.908 flat angles P-C4'-P energy: -40.851 tors. eta vs tors. theta energy: -86.550 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: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -943.728364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.728364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.965654 (E_RNA) where: Base-Base interactions energy: -634.906 where: short stacking energy: -290.835 Base-Backbone interact. energy: 1.180 local terms energy: -312.239262 where: bonds (distance) C4'-P energy: -54.058 bonds (distance) P-C4' energy: -60.044 flat angles C4'-P-C4' energy: -71.439 flat angles P-C4'-P energy: -52.843 tors. eta vs tors. theta energy: -73.856 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: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -902.720555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.720555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.574643 (E_RNA) where: Base-Base interactions energy: -615.513 where: short stacking energy: -277.760 Base-Backbone interact. energy: 1.309 local terms energy: -289.370394 where: bonds (distance) C4'-P energy: -58.647 bonds (distance) P-C4' energy: -62.640 flat angles C4'-P-C4' energy: -60.322 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -72.359 Dist. restrs. and SS energy: 0.854 (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: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -867.728447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.728447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.605445 (E_RNA) where: Base-Base interactions energy: -600.477 where: short stacking energy: -247.632 Base-Backbone interact. energy: -0.564 local terms energy: -267.564209 where: bonds (distance) C4'-P energy: -59.909 bonds (distance) P-C4' energy: -60.234 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -64.706 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -857.977100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.977100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.458214 (E_RNA) where: Base-Base interactions energy: -573.782 where: short stacking energy: -240.965 Base-Backbone interact. energy: 0.644 local terms energy: -285.319860 where: bonds (distance) C4'-P energy: -55.394 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -61.080 flat angles P-C4'-P energy: -45.002 tors. eta vs tors. theta energy: -68.431 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: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -807.203804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.203804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.523774 (E_RNA) where: Base-Base interactions energy: -552.601 where: short stacking energy: -247.789 Base-Backbone interact. energy: -0.567 local terms energy: -259.356139 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -63.941 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -65.311 Dist. restrs. and SS energy: 5.320 (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: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -752.961056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.961056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.023052 (E_RNA) where: Base-Base interactions energy: -518.855 where: short stacking energy: -212.584 Base-Backbone interact. energy: -0.689 local terms energy: -236.480005 where: bonds (distance) C4'-P energy: -54.705 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1152.809051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.809051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.994709 (E_RNA) where: Base-Base interactions energy: -793.575 where: short stacking energy: -319.853 Base-Backbone interact. energy: -2.187 local terms energy: -357.232696 where: bonds (distance) C4'-P energy: -59.267 bonds (distance) P-C4' energy: -70.127 flat angles C4'-P-C4' energy: -73.608 flat angles P-C4'-P energy: -51.885 tors. eta vs tors. theta energy: -102.346 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: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1110.574243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.574243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.168349 (E_RNA) where: Base-Base interactions energy: -757.170 where: short stacking energy: -336.309 Base-Backbone interact. energy: -0.490 local terms energy: -353.508787 where: bonds (distance) C4'-P energy: -66.628 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -72.660 flat angles P-C4'-P energy: -58.940 tors. eta vs tors. theta energy: -100.450 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: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1027.443244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.443244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.376027 (E_RNA) where: Base-Base interactions energy: -709.746 where: short stacking energy: -293.883 Base-Backbone interact. energy: -1.626 local terms energy: -317.004127 where: bonds (distance) C4'-P energy: -56.054 bonds (distance) P-C4' energy: -64.347 flat angles C4'-P-C4' energy: -67.817 flat angles P-C4'-P energy: -50.058 tors. eta vs tors. theta energy: -78.729 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: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -938.807581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.807581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.403060 (E_RNA) where: Base-Base interactions energy: -640.924 where: short stacking energy: -282.971 Base-Backbone interact. energy: -1.037 local terms energy: -297.442513 where: bonds (distance) C4'-P energy: -56.770 bonds (distance) P-C4' energy: -68.454 flat angles C4'-P-C4' energy: -58.588 flat angles P-C4'-P energy: -41.877 tors. eta vs tors. theta energy: -71.754 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: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -954.725266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.725266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.425453 (E_RNA) where: Base-Base interactions energy: -634.709 where: short stacking energy: -282.201 Base-Backbone interact. energy: 0.750 local terms energy: -321.466660 where: bonds (distance) C4'-P energy: -57.333 bonds (distance) P-C4' energy: -64.486 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -55.035 tors. eta vs tors. theta energy: -86.405 Dist. restrs. and SS energy: 0.700 (S_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: -903.158562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.158562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.622619 (E_RNA) where: Base-Base interactions energy: -615.315 where: short stacking energy: -280.026 Base-Backbone interact. energy: -0.281 local terms energy: -289.026991 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -59.710 flat angles C4'-P-C4' energy: -56.156 flat angles P-C4'-P energy: -46.875 tors. eta vs tors. theta energy: -77.898 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: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -822.016037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.016037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.539959 (E_RNA) where: Base-Base interactions energy: -572.086 where: short stacking energy: -237.968 Base-Backbone interact. energy: -0.810 local terms energy: -250.644075 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -62.617 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -57.180 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: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -837.541838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.541838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.756104 (E_RNA) where: Base-Base interactions energy: -583.327 where: short stacking energy: -241.844 Base-Backbone interact. energy: -1.773 local terms energy: -255.655904 where: bonds (distance) C4'-P energy: -56.024 bonds (distance) P-C4' energy: -46.336 flat angles C4'-P-C4' energy: -60.697 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -62.623 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -786.975519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.975519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.257897 (E_RNA) where: Base-Base interactions energy: -550.256 where: short stacking energy: -228.849 Base-Backbone interact. energy: -0.465 local terms energy: -238.537037 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -51.434 flat angles C4'-P-C4' energy: -57.636 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 2.282 (S_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: 337 Temperature: 1.350000 Total energy: -758.058883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.058883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.739808 (E_RNA) where: Base-Base interactions energy: -507.655 where: short stacking energy: -206.414 Base-Backbone interact. energy: -2.167 local terms energy: -249.918193 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -57.982 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -40.726 tors. eta vs tors. theta energy: -46.477 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: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1126.291818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.291818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.664969 (E_RNA) where: Base-Base interactions energy: -787.252 where: short stacking energy: -334.848 Base-Backbone interact. energy: -2.549 local terms energy: -337.863218 where: bonds (distance) C4'-P energy: -60.068 bonds (distance) P-C4' energy: -58.709 flat angles C4'-P-C4' energy: -69.075 flat angles P-C4'-P energy: -47.818 tors. eta vs tors. theta energy: -102.192 Dist. restrs. and SS energy: 1.373 (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: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1113.801660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.801660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.161004 (E_RNA) where: Base-Base interactions energy: -768.741 where: short stacking energy: -338.736 Base-Backbone interact. energy: 0.762 local terms energy: -346.182608 where: bonds (distance) C4'-P energy: -59.140 bonds (distance) P-C4' energy: -63.972 flat angles C4'-P-C4' energy: -73.869 flat angles P-C4'-P energy: -47.994 tors. eta vs tors. theta energy: -101.208 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: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1014.860759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.860759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.418576 (E_RNA) where: Base-Base interactions energy: -707.932 where: short stacking energy: -298.792 Base-Backbone interact. energy: 1.184 local terms energy: -308.670475 where: bonds (distance) C4'-P energy: -56.937 bonds (distance) P-C4' energy: -61.144 flat angles C4'-P-C4' energy: -61.378 flat angles P-C4'-P energy: -45.468 tors. eta vs tors. theta energy: -83.744 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: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -957.422234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.422234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.134628 (E_RNA) where: Base-Base interactions energy: -656.591 where: short stacking energy: -281.150 Base-Backbone interact. energy: -0.579 local terms energy: -301.964810 where: bonds (distance) C4'-P energy: -53.783 bonds (distance) P-C4' energy: -65.033 flat angles C4'-P-C4' energy: -66.326 flat angles P-C4'-P energy: -44.387 tors. eta vs tors. theta energy: -72.436 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: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -933.783563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.783563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.680397 (E_RNA) where: Base-Base interactions energy: -641.552 where: short stacking energy: -272.971 Base-Backbone interact. energy: 1.576 local terms energy: -294.704843 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -74.027 flat angles P-C4'-P energy: -44.951 tors. eta vs tors. theta energy: -74.181 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: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -861.563038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.563038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.602471 (E_RNA) where: Base-Base interactions energy: -577.214 where: short stacking energy: -241.687 Base-Backbone interact. energy: 1.152 local terms energy: -286.540382 where: bonds (distance) C4'-P energy: -54.045 bonds (distance) P-C4' energy: -62.663 flat angles C4'-P-C4' energy: -65.155 flat angles P-C4'-P energy: -46.722 tors. eta vs tors. theta energy: -57.956 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: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -823.318307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.318307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.809145 (E_RNA) where: Base-Base interactions energy: -556.696 where: short stacking energy: -246.255 Base-Backbone interact. energy: -0.921 local terms energy: -267.192158 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -61.935 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -63.699 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: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -797.543554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.543554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.539723 (E_RNA) where: Base-Base interactions energy: -523.640 where: short stacking energy: -216.419 Base-Backbone interact. energy: 0.399 local terms energy: -275.298655 where: bonds (distance) C4'-P energy: -64.286 bonds (distance) P-C4' energy: -57.569 flat angles C4'-P-C4' energy: -59.973 flat angles P-C4'-P energy: -39.513 tors. eta vs tors. theta energy: -53.957 Dist. restrs. and SS energy: 0.996 (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: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -775.397974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.397974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.118210 (E_RNA) where: Base-Base interactions energy: -526.003 where: short stacking energy: -208.674 Base-Backbone interact. energy: 0.029 local terms energy: -250.144124 where: bonds (distance) C4'-P energy: -57.995 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -51.959 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: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -760.716586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.716586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.545984 (E_RNA) where: Base-Base interactions energy: -535.586 where: short stacking energy: -222.232 Base-Backbone interact. energy: -1.486 local terms energy: -225.473194 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -56.406 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: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1134.263569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.263569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.076243 (E_RNA) where: Base-Base interactions energy: -778.285 where: short stacking energy: -332.589 Base-Backbone interact. energy: -0.622 local terms energy: -356.169432 where: bonds (distance) C4'-P energy: -59.943 bonds (distance) P-C4' energy: -72.432 flat angles C4'-P-C4' energy: -66.468 flat angles P-C4'-P energy: -53.522 tors. eta vs tors. theta energy: -103.804 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: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1141.235517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.235517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.074293 (E_RNA) where: Base-Base interactions energy: -796.870 where: short stacking energy: -338.532 Base-Backbone interact. energy: -0.645 local terms energy: -344.559219 where: bonds (distance) C4'-P energy: -58.483 bonds (distance) P-C4' energy: -62.369 flat angles C4'-P-C4' energy: -71.227 flat angles P-C4'-P energy: -52.578 tors. eta vs tors. theta energy: -99.901 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: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1023.401947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.401947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.061606 (E_RNA) where: Base-Base interactions energy: -697.154 where: short stacking energy: -308.187 Base-Backbone interact. energy: -1.179 local terms energy: -325.729041 where: bonds (distance) C4'-P energy: -70.595 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -75.237 flat angles P-C4'-P energy: -41.637 tors. eta vs tors. theta energy: -88.805 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: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -951.476736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.476736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.140543 (E_RNA) where: Base-Base interactions energy: -652.966 where: short stacking energy: -282.561 Base-Backbone interact. energy: 0.140 local terms energy: -299.314388 where: bonds (distance) C4'-P energy: -58.602 bonds (distance) P-C4' energy: -64.671 flat angles C4'-P-C4' energy: -67.416 flat angles P-C4'-P energy: -39.787 tors. eta vs tors. theta energy: -68.839 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: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -947.324950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.324950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.721042 (E_RNA) where: Base-Base interactions energy: -644.309 where: short stacking energy: -277.090 Base-Backbone interact. energy: -0.381 local terms energy: -303.031278 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -63.566 flat angles C4'-P-C4' energy: -65.761 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -79.243 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: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -916.497716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.497716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.963735 (E_RNA) where: Base-Base interactions energy: -610.305 where: short stacking energy: -256.973 Base-Backbone interact. energy: -1.306 local terms energy: -305.353601 where: bonds (distance) C4'-P energy: -58.768 bonds (distance) P-C4' energy: -61.289 flat angles C4'-P-C4' energy: -71.647 flat angles P-C4'-P energy: -45.996 tors. eta vs tors. theta energy: -67.654 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: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -884.469623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.469623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.660007 (E_RNA) where: Base-Base interactions energy: -612.103 where: short stacking energy: -256.942 Base-Backbone interact. energy: -1.266 local terms energy: -274.290702 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -63.667 flat angles P-C4'-P energy: -44.012 tors. eta vs tors. theta energy: -65.130 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: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -823.205950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.205950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.484030 (E_RNA) where: Base-Base interactions energy: -561.768 where: short stacking energy: -249.865 Base-Backbone interact. energy: -1.676 local terms energy: -263.040145 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -68.682 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: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -766.402525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.402525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.156595 (E_RNA) where: Base-Base interactions energy: -539.831 where: short stacking energy: -229.900 Base-Backbone interact. energy: -1.555 local terms energy: -226.770631 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -51.645 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: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -745.044411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.044411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.995735 (E_RNA) where: Base-Base interactions energy: -527.645 where: short stacking energy: -226.084 Base-Backbone interact. energy: -1.090 local terms energy: -217.260728 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -64.864 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -45.562 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: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1143.822525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.822525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.844447 (E_RNA) where: Base-Base interactions energy: -792.095 where: short stacking energy: -315.692 Base-Backbone interact. energy: -2.889 local terms energy: -349.860929 where: bonds (distance) C4'-P energy: -64.648 bonds (distance) P-C4' energy: -62.298 flat angles C4'-P-C4' energy: -78.011 flat angles P-C4'-P energy: -53.630 tors. eta vs tors. theta energy: -91.273 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: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1117.702875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.702875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.431829 (E_RNA) where: Base-Base interactions energy: -772.699 where: short stacking energy: -320.321 Base-Backbone interact. energy: -2.130 local terms energy: -343.601926 where: bonds (distance) C4'-P energy: -56.867 bonds (distance) P-C4' energy: -66.041 flat angles C4'-P-C4' energy: -74.814 flat angles P-C4'-P energy: -45.050 tors. eta vs tors. theta energy: -100.830 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: 340 Temperature: 1.000000 Total energy: -1036.403982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.403982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.481600 (E_RNA) where: Base-Base interactions energy: -722.762 where: short stacking energy: -318.880 Base-Backbone interact. energy: 0.349 local terms energy: -315.068964 where: bonds (distance) C4'-P energy: -54.457 bonds (distance) P-C4' energy: -62.189 flat angles C4'-P-C4' energy: -73.714 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -92.838 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: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -953.363354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.363354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.802151 (E_RNA) where: Base-Base interactions energy: -638.792 where: short stacking energy: -296.852 Base-Backbone interact. energy: -3.664 local terms energy: -311.346886 where: bonds (distance) C4'-P energy: -55.808 bonds (distance) P-C4' energy: -66.102 flat angles C4'-P-C4' energy: -59.239 flat angles P-C4'-P energy: -46.367 tors. eta vs tors. theta energy: -83.830 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: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -966.832181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.832181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.553524 (E_RNA) where: Base-Base interactions energy: -659.736 where: short stacking energy: -281.805 Base-Backbone interact. energy: -0.985 local terms energy: -306.832121 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -67.546 flat angles C4'-P-C4' energy: -63.372 flat angles P-C4'-P energy: -44.975 tors. eta vs tors. theta energy: -81.777 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: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -926.771836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.771836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.942040 (E_RNA) where: Base-Base interactions energy: -640.305 where: short stacking energy: -272.373 Base-Backbone interact. energy: -0.569 local terms energy: -287.068055 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -56.762 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -42.613 tors. eta vs tors. theta energy: -81.719 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: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -888.351348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.351348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.949849 (E_RNA) where: Base-Base interactions energy: -594.572 where: short stacking energy: -254.232 Base-Backbone interact. energy: -0.712 local terms energy: -294.665832 where: bonds (distance) C4'-P energy: -56.081 bonds (distance) P-C4' energy: -58.006 flat angles C4'-P-C4' energy: -68.172 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: -68.243 Dist. restrs. and SS energy: 1.599 (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: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -824.881028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.881028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.449743 (E_RNA) where: Base-Base interactions energy: -565.585 where: short stacking energy: -242.680 Base-Backbone interact. energy: -0.592 local terms energy: -259.273094 where: bonds (distance) C4'-P energy: -55.864 bonds (distance) P-C4' energy: -56.582 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -62.325 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -769.640692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.640692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.303255 (E_RNA) where: Base-Base interactions energy: -532.672 where: short stacking energy: -226.534 Base-Backbone interact. energy: -0.924 local terms energy: -237.706542 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -61.554 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 1.663 (S_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: 340 Temperature: 1.350000 Total energy: -782.920456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.920456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.876284 (E_RNA) where: Base-Base interactions energy: -537.178 where: short stacking energy: -230.807 Base-Backbone interact. energy: -0.898 local terms energy: -246.800000 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -57.139 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -64.651 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: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1132.120589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.120589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.300470 (E_RNA) where: Base-Base interactions energy: -787.541 where: short stacking energy: -327.799 Base-Backbone interact. energy: -2.608 local terms energy: -343.151383 where: bonds (distance) C4'-P energy: -70.306 bonds (distance) P-C4' energy: -60.738 flat angles C4'-P-C4' energy: -65.419 flat angles P-C4'-P energy: -52.862 tors. eta vs tors. theta energy: -93.826 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: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1109.828550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.828550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.393676 (E_RNA) where: Base-Base interactions energy: -755.075 where: short stacking energy: -327.221 Base-Backbone interact. energy: -1.554 local terms energy: -353.765143 where: bonds (distance) C4'-P energy: -69.605 bonds (distance) P-C4' energy: -61.283 flat angles C4'-P-C4' energy: -70.567 flat angles P-C4'-P energy: -53.563 tors. eta vs tors. theta energy: -98.747 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: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1039.429836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.429836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.787485 (E_RNA) where: Base-Base interactions energy: -708.912 where: short stacking energy: -298.363 Base-Backbone interact. energy: -0.311 local terms energy: -331.564432 where: bonds (distance) C4'-P energy: -70.317 bonds (distance) P-C4' energy: -60.407 flat angles C4'-P-C4' energy: -64.930 flat angles P-C4'-P energy: -48.431 tors. eta vs tors. theta energy: -87.479 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. 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: -979.034363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.034363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.082354 (E_RNA) where: Base-Base interactions energy: -655.082 where: short stacking energy: -279.664 Base-Backbone interact. energy: -2.035 local terms energy: -323.965168 where: bonds (distance) C4'-P energy: -66.897 bonds (distance) P-C4' energy: -63.418 flat angles C4'-P-C4' energy: -65.275 flat angles P-C4'-P energy: -48.249 tors. eta vs tors. theta energy: -80.127 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -936.844238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.844238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.315507 (E_RNA) where: Base-Base interactions energy: -639.426 where: short stacking energy: -269.236 Base-Backbone interact. energy: 0.756 local terms energy: -298.645270 where: bonds (distance) C4'-P energy: -53.927 bonds (distance) P-C4' energy: -55.546 flat angles C4'-P-C4' energy: -69.615 flat angles P-C4'-P energy: -45.632 tors. eta vs tors. theta energy: -73.925 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: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -905.112746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.112746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.212930 (E_RNA) where: Base-Base interactions energy: -640.940 where: short stacking energy: -270.051 Base-Backbone interact. energy: -0.053 local terms energy: -265.219294 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -41.168 tors. eta vs tors. theta energy: -74.122 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: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -908.765315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.765315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.252681 (E_RNA) where: Base-Base interactions energy: -613.166 where: short stacking energy: -270.264 Base-Backbone interact. energy: -0.188 local terms energy: -296.898472 where: bonds (distance) C4'-P energy: -55.414 bonds (distance) P-C4' energy: -58.721 flat angles C4'-P-C4' energy: -59.898 flat angles P-C4'-P energy: -42.149 tors. eta vs tors. theta energy: -80.716 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: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -860.785774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.785774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.593644 (E_RNA) where: Base-Base interactions energy: -580.120 where: short stacking energy: -256.921 Base-Backbone interact. energy: -1.102 local terms energy: -281.372316 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -59.319 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -72.826 Dist. restrs. and SS energy: 1.808 (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: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -774.415615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.415615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.269989 (E_RNA) where: Base-Base interactions energy: -523.273 where: short stacking energy: -225.322 Base-Backbone interact. energy: -0.034 local terms energy: -251.962934 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -60.199 flat angles C4'-P-C4' energy: -58.433 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.854 (S_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: 341 Temperature: 1.350000 Total energy: -749.007185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.007185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.214269 (E_RNA) where: Base-Base interactions energy: -506.820 where: short stacking energy: -225.447 Base-Backbone interact. energy: 0.735 local terms energy: -244.129726 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -63.393 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -53.847 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: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1139.478765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.478765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.934346 (E_RNA) where: Base-Base interactions energy: -798.030 where: short stacking energy: -344.999 Base-Backbone interact. energy: -2.601 local terms energy: -339.302833 where: bonds (distance) C4'-P energy: -61.653 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -79.397 flat angles P-C4'-P energy: -49.548 tors. eta vs tors. theta energy: -95.164 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: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1124.648815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.648815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.270587 (E_RNA) where: Base-Base interactions energy: -788.159 where: short stacking energy: -311.535 Base-Backbone interact. energy: -1.034 local terms energy: -337.077384 where: bonds (distance) C4'-P energy: -58.294 bonds (distance) P-C4' energy: -60.618 flat angles C4'-P-C4' energy: -69.885 flat angles P-C4'-P energy: -53.476 tors. eta vs tors. theta energy: -94.804 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: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1026.320408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.320408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.330927 (E_RNA) where: Base-Base interactions energy: -709.777 where: short stacking energy: -304.299 Base-Backbone interact. energy: 0.777 local terms energy: -318.330520 where: bonds (distance) C4'-P energy: -53.914 bonds (distance) P-C4' energy: -66.613 flat angles C4'-P-C4' energy: -68.025 flat angles P-C4'-P energy: -46.909 tors. eta vs tors. theta energy: -82.868 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: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -949.943634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.943634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.368781 (E_RNA) where: Base-Base interactions energy: -645.101 where: short stacking energy: -280.848 Base-Backbone interact. energy: -0.356 local terms energy: -306.911415 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -54.058 flat angles C4'-P-C4' energy: -72.847 flat angles P-C4'-P energy: -45.266 tors. eta vs tors. theta energy: -86.831 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: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -908.241940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.241940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.389164 (E_RNA) where: Base-Base interactions energy: -614.696 where: short stacking energy: -274.008 Base-Backbone interact. energy: 0.926 local terms energy: -295.619394 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -64.475 flat angles C4'-P-C4' energy: -72.419 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -72.390 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: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -874.845498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.845498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.385247 (E_RNA) where: Base-Base interactions energy: -599.834 where: short stacking energy: -270.061 Base-Backbone interact. energy: -1.535 local terms energy: -274.016576 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -67.121 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -66.451 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: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -873.941180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.941180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.167388 (E_RNA) where: Base-Base interactions energy: -606.425 where: short stacking energy: -273.425 Base-Backbone interact. energy: -1.294 local terms energy: -267.448348 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -63.961 flat angles P-C4'-P energy: -39.607 tors. eta vs tors. theta energy: -65.389 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: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -854.184190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.184190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.590878 (E_RNA) where: Base-Base interactions energy: -570.086 where: short stacking energy: -237.437 Base-Backbone interact. energy: -0.813 local terms energy: -284.691479 where: bonds (distance) C4'-P energy: -52.802 bonds (distance) P-C4' energy: -62.511 flat angles C4'-P-C4' energy: -58.255 flat angles P-C4'-P energy: -44.263 tors. eta vs tors. theta energy: -66.861 Dist. restrs. and SS energy: 1.407 (S_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: 342 Temperature: 1.300000 Total energy: -762.774351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.774351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.359656 (E_RNA) where: Base-Base interactions energy: -543.645 where: short stacking energy: -226.117 Base-Backbone interact. energy: -1.032 local terms energy: -218.682551 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -51.919 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: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -802.066825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.066825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.187388 (E_RNA) where: Base-Base interactions energy: -544.800 where: short stacking energy: -238.335 Base-Backbone interact. energy: -1.269 local terms energy: -257.118186 where: bonds (distance) C4'-P energy: -60.976 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -62.011 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: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1148.874297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.874297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.808845 (E_RNA) where: Base-Base interactions energy: -792.649 where: short stacking energy: -338.284 Base-Backbone interact. energy: -2.725 local terms energy: -354.434829 where: bonds (distance) C4'-P energy: -66.031 bonds (distance) P-C4' energy: -66.459 flat angles C4'-P-C4' energy: -71.709 flat angles P-C4'-P energy: -49.244 tors. eta vs tors. theta energy: -100.993 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: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1120.642528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.642528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.974694 (E_RNA) where: Base-Base interactions energy: -769.934 where: short stacking energy: -330.933 Base-Backbone interact. energy: -3.137 local terms energy: -350.904566 where: bonds (distance) C4'-P energy: -59.122 bonds (distance) P-C4' energy: -60.225 flat angles C4'-P-C4' energy: -76.521 flat angles P-C4'-P energy: -47.479 tors. eta vs tors. theta energy: -107.558 Dist. restrs. and SS energy: 3.332 (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: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1028.031707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.031707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.302084 (E_RNA) where: Base-Base interactions energy: -711.659 where: short stacking energy: -309.781 Base-Backbone interact. energy: -2.697 local terms energy: -313.945926 where: bonds (distance) C4'-P energy: -60.294 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -61.005 flat angles P-C4'-P energy: -52.305 tors. eta vs tors. theta energy: -85.633 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: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -999.761227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.761227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.977403 (E_RNA) where: Base-Base interactions energy: -666.901 where: short stacking energy: -291.564 Base-Backbone interact. energy: -1.331 local terms energy: -332.745034 where: bonds (distance) C4'-P energy: -66.565 bonds (distance) P-C4' energy: -61.206 flat angles C4'-P-C4' energy: -73.505 flat angles P-C4'-P energy: -46.577 tors. eta vs tors. theta energy: -84.892 Dist. restrs. and SS energy: 1.216 (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: 343 Temperature: 1.100000 Total energy: -903.056079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.056079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.901957 (E_RNA) where: Base-Base interactions energy: -607.584 where: short stacking energy: -264.437 Base-Backbone interact. energy: -0.940 local terms energy: -295.378464 where: bonds (distance) C4'-P energy: -58.129 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -68.967 flat angles P-C4'-P energy: -48.157 tors. eta vs tors. theta energy: -68.120 Dist. restrs. and SS energy: 0.846 (S_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: -888.033308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.033308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.710548 (E_RNA) where: Base-Base interactions energy: -594.830 where: short stacking energy: -269.873 Base-Backbone interact. energy: -1.781 local terms energy: -292.100019 where: bonds (distance) C4'-P energy: -56.934 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -63.678 flat angles P-C4'-P energy: -42.091 tors. eta vs tors. theta energy: -74.430 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: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -859.942956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.942956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.019731 (E_RNA) where: Base-Base interactions energy: -579.158 where: short stacking energy: -237.767 Base-Backbone interact. energy: -0.941 local terms energy: -280.921565 where: bonds (distance) C4'-P energy: -58.074 bonds (distance) P-C4' energy: -52.265 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -45.392 tors. eta vs tors. theta energy: -61.582 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: 343 Temperature: 1.250000 Total energy: -840.930441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.930441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.725344 (E_RNA) where: Base-Base interactions energy: -580.903 where: short stacking energy: -243.481 Base-Backbone interact. energy: 2.062 local terms energy: -262.884836 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -60.099 flat angles C4'-P-C4' energy: -62.948 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -60.631 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: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -781.632288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.632288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.159388 (E_RNA) where: Base-Base interactions energy: -542.345 where: short stacking energy: -222.542 Base-Backbone interact. energy: -1.109 local terms energy: -238.705418 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -41.787 tors. eta vs tors. theta energy: -53.292 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: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -787.300583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.300583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.999570 (E_RNA) where: Base-Base interactions energy: -540.273 where: short stacking energy: -229.645 Base-Backbone interact. energy: -1.410 local terms energy: -246.315663 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -63.828 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: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1165.774694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.774694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.334509 (E_RNA) where: Base-Base interactions energy: -797.844 where: short stacking energy: -337.754 Base-Backbone interact. energy: -2.390 local terms energy: -367.100690 where: bonds (distance) C4'-P energy: -65.441 bonds (distance) P-C4' energy: -65.441 flat angles C4'-P-C4' energy: -73.575 flat angles P-C4'-P energy: -54.871 tors. eta vs tors. theta energy: -107.773 Dist. restrs. and SS energy: 1.560 (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: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1113.884046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.884046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.489980 (E_RNA) where: Base-Base interactions energy: -764.907 where: short stacking energy: -316.172 Base-Backbone interact. energy: -1.308 local terms energy: -348.274282 where: bonds (distance) C4'-P energy: -53.727 bonds (distance) P-C4' energy: -70.158 flat angles C4'-P-C4' energy: -68.992 flat angles P-C4'-P energy: -58.398 tors. eta vs tors. theta energy: -97.000 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: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1006.278265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.278265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.979334 (E_RNA) where: Base-Base interactions energy: -672.818 where: short stacking energy: -304.305 Base-Backbone interact. energy: -1.475 local terms energy: -332.686235 where: bonds (distance) C4'-P energy: -57.074 bonds (distance) P-C4' energy: -62.988 flat angles C4'-P-C4' energy: -77.451 flat angles P-C4'-P energy: -47.503 tors. eta vs tors. theta energy: -87.670 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: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -988.096541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.096541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.882233 (E_RNA) where: Base-Base interactions energy: -667.057 where: short stacking energy: -285.007 Base-Backbone interact. energy: 0.851 local terms energy: -322.676131 where: bonds (distance) C4'-P energy: -61.066 bonds (distance) P-C4' energy: -66.991 flat angles C4'-P-C4' energy: -66.618 flat angles P-C4'-P energy: -48.938 tors. eta vs tors. theta energy: -79.063 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: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -943.840983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.840983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.752080 (E_RNA) where: Base-Base interactions energy: -628.719 where: short stacking energy: -296.075 Base-Backbone interact. energy: -0.509 local terms energy: -315.523632 where: bonds (distance) C4'-P energy: -58.467 bonds (distance) P-C4' energy: -61.670 flat angles C4'-P-C4' energy: -68.929 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -82.761 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: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -889.940495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.940495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.748817 (E_RNA) where: Base-Base interactions energy: -611.494 where: short stacking energy: -256.504 Base-Backbone interact. energy: -1.686 local terms energy: -277.568136 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -57.813 flat angles C4'-P-C4' energy: -70.388 flat angles P-C4'-P energy: -39.870 tors. eta vs tors. theta energy: -64.304 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: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -875.026453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.026453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.768312 (E_RNA) where: Base-Base interactions energy: -582.025 where: short stacking energy: -257.462 Base-Backbone interact. energy: 0.741 local terms energy: -294.484765 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -63.674 flat angles C4'-P-C4' energy: -67.137 flat angles P-C4'-P energy: -44.990 tors. eta vs tors. theta energy: -66.653 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: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -818.087070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.087070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.335921 (E_RNA) where: Base-Base interactions energy: -573.275 where: short stacking energy: -220.161 Base-Backbone interact. energy: -1.461 local terms energy: -244.600585 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -62.328 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -54.111 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: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -789.275476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.275476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.862916 (E_RNA) where: Base-Base interactions energy: -533.119 where: short stacking energy: -209.611 Base-Backbone interact. energy: 0.384 local terms energy: -257.127985 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -58.532 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -41.582 tors. eta vs tors. theta energy: -51.901 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: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -776.779179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.779179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.097319 (E_RNA) where: Base-Base interactions energy: -518.587 where: short stacking energy: -223.161 Base-Backbone interact. energy: -2.128 local terms energy: -257.383031 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -63.838 flat angles C4'-P-C4' energy: -57.778 flat angles P-C4'-P energy: -43.996 tors. eta vs tors. theta energy: -57.882 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: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1136.747857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.747857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.710195 (E_RNA) where: Base-Base interactions energy: -788.793 where: short stacking energy: -350.365 Base-Backbone interact. energy: -1.906 local terms energy: -347.010693 where: bonds (distance) C4'-P energy: -55.518 bonds (distance) P-C4' energy: -61.752 flat angles C4'-P-C4' energy: -69.075 flat angles P-C4'-P energy: -54.842 tors. eta vs tors. theta energy: -105.823 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: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1116.191064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.191064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.368030 (E_RNA) where: Base-Base interactions energy: -778.781 where: short stacking energy: -325.097 Base-Backbone interact. energy: -0.485 local terms energy: -338.102105 where: bonds (distance) C4'-P energy: -61.384 bonds (distance) P-C4' energy: -61.097 flat angles C4'-P-C4' energy: -69.789 flat angles P-C4'-P energy: -49.706 tors. eta vs tors. theta energy: -96.126 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: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1007.419684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.419684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.821038 (E_RNA) where: Base-Base interactions energy: -677.184 where: short stacking energy: -328.682 Base-Backbone interact. energy: -0.927 local terms energy: -329.710198 where: bonds (distance) C4'-P energy: -64.956 bonds (distance) P-C4' energy: -59.580 flat angles C4'-P-C4' energy: -69.710 flat angles P-C4'-P energy: -43.213 tors. eta vs tors. theta energy: -92.251 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: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -992.023860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.023860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.381855 (E_RNA) where: Base-Base interactions energy: -675.001 where: short stacking energy: -297.573 Base-Backbone interact. energy: -1.375 local terms energy: -316.005270 where: bonds (distance) C4'-P energy: -60.662 bonds (distance) P-C4' energy: -60.158 flat angles C4'-P-C4' energy: -62.261 flat angles P-C4'-P energy: -50.722 tors. eta vs tors. theta energy: -82.202 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: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -964.670133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.670133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.146959 (E_RNA) where: Base-Base interactions energy: -664.486 where: short stacking energy: -290.626 Base-Backbone interact. energy: -0.853 local terms energy: -300.807827 where: bonds (distance) C4'-P energy: -61.083 bonds (distance) P-C4' energy: -53.127 flat angles C4'-P-C4' energy: -61.144 flat angles P-C4'-P energy: -43.692 tors. eta vs tors. theta energy: -81.762 Dist. restrs. and SS energy: 1.477 (S_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: 345 Temperature: 1.150000 Total energy: -895.386733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.386733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.364794 (E_RNA) where: Base-Base interactions energy: -604.085 where: short stacking energy: -253.447 Base-Backbone interact. energy: -1.300 local terms energy: -291.979906 where: bonds (distance) C4'-P energy: -56.017 bonds (distance) P-C4' energy: -53.757 flat angles C4'-P-C4' energy: -66.854 flat angles P-C4'-P energy: -46.634 tors. eta vs tors. theta energy: -68.718 Dist. restrs. and SS energy: 1.978 (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: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -831.024194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.024194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.837282 (E_RNA) where: Base-Base interactions energy: -563.386 where: short stacking energy: -250.300 Base-Backbone interact. energy: 1.073 local terms energy: -269.524591 where: bonds (distance) C4'-P energy: -74.632 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -67.218 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: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -797.355184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.355184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.159196 (E_RNA) where: Base-Base interactions energy: -541.954 where: short stacking energy: -241.786 Base-Backbone interact. energy: -0.034 local terms energy: -257.170640 where: bonds (distance) C4'-P energy: -55.158 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -60.808 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -58.309 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: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -777.408433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.408433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.558004 (E_RNA) where: Base-Base interactions energy: -531.299 where: short stacking energy: -230.447 Base-Backbone interact. energy: 0.403 local terms energy: -248.662726 where: bonds (distance) C4'-P energy: -55.522 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -61.729 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -55.904 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: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -750.529043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.529043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.593610 (E_RNA) where: Base-Base interactions energy: -500.143 where: short stacking energy: -204.068 Base-Backbone interact. energy: 0.766 local terms energy: -252.216748 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -50.991 flat angles C4'-P-C4' energy: -58.873 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -51.596 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: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1122.330573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.330573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.364133 (E_RNA) where: Base-Base interactions energy: -764.460 where: short stacking energy: -324.959 Base-Backbone interact. energy: -2.312 local terms energy: -356.592022 where: bonds (distance) C4'-P energy: -68.466 bonds (distance) P-C4' energy: -66.588 flat angles C4'-P-C4' energy: -73.056 flat angles P-C4'-P energy: -52.097 tors. eta vs tors. theta energy: -96.385 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: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1112.033047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.033047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.157878 (E_RNA) where: Base-Base interactions energy: -761.943 where: short stacking energy: -318.010 Base-Backbone interact. energy: -3.461 local terms energy: -347.753694 where: bonds (distance) C4'-P energy: -66.855 bonds (distance) P-C4' energy: -64.011 flat angles C4'-P-C4' energy: -73.684 flat angles P-C4'-P energy: -49.322 tors. eta vs tors. theta energy: -93.882 Dist. restrs. and SS energy: 1.125 (S_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: 346 Temperature: 1.000000 Total energy: -1032.483234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.483234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.145546 (E_RNA) where: Base-Base interactions energy: -699.116 where: short stacking energy: -324.397 Base-Backbone interact. energy: -1.202 local terms energy: -332.827449 where: bonds (distance) C4'-P energy: -64.750 bonds (distance) P-C4' energy: -56.949 flat angles C4'-P-C4' energy: -63.985 flat angles P-C4'-P energy: -48.877 tors. eta vs tors. theta energy: -98.267 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: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1013.389027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.389027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.106044 (E_RNA) where: Base-Base interactions energy: -677.597 where: short stacking energy: -299.809 Base-Backbone interact. energy: 0.118 local terms energy: -336.626124 where: bonds (distance) C4'-P energy: -63.636 bonds (distance) P-C4' energy: -64.206 flat angles C4'-P-C4' energy: -74.556 flat angles P-C4'-P energy: -42.629 tors. eta vs tors. theta energy: -91.599 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: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -925.948519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.948519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.394440 (E_RNA) where: Base-Base interactions energy: -619.850 where: short stacking energy: -261.781 Base-Backbone interact. energy: -1.043 local terms energy: -305.500789 where: bonds (distance) C4'-P energy: -59.052 bonds (distance) P-C4' energy: -64.645 flat angles C4'-P-C4' energy: -65.229 flat angles P-C4'-P energy: -46.727 tors. eta vs tors. theta energy: -69.848 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: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -906.322413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.322413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.634319 (E_RNA) where: Base-Base interactions energy: -619.859 where: short stacking energy: -269.390 Base-Backbone interact. energy: 0.126 local terms energy: -286.901727 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -61.797 flat angles C4'-P-C4' energy: -60.673 flat angles P-C4'-P energy: -46.638 tors. eta vs tors. theta energy: -70.083 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -859.264361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.264361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.632100 (E_RNA) where: Base-Base interactions energy: -580.361 where: short stacking energy: -246.983 Base-Backbone interact. energy: -1.011 local terms energy: -279.260743 where: bonds (distance) C4'-P energy: -58.621 bonds (distance) P-C4' energy: -58.305 flat angles C4'-P-C4' energy: -57.709 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -70.105 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -823.694070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.694070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.559473 (E_RNA) where: Base-Base interactions energy: -557.870 where: short stacking energy: -243.378 Base-Backbone interact. energy: -0.813 local terms energy: -266.876447 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -54.540 flat angles C4'-P-C4' energy: -63.588 flat angles P-C4'-P energy: -43.245 tors. eta vs tors. theta energy: -57.738 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: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -780.240790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.240790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.463664 (E_RNA) where: Base-Base interactions energy: -533.822 where: short stacking energy: -210.856 Base-Backbone interact. energy: -1.966 local terms energy: -244.675122 where: bonds (distance) C4'-P energy: -54.939 bonds (distance) P-C4' energy: -54.245 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -52.801 Dist. restrs. and SS energy: 0.223 (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: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -800.063167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.063167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.835278 (E_RNA) where: Base-Base interactions energy: -546.892 where: short stacking energy: -241.968 Base-Backbone interact. energy: 0.414 local terms energy: -260.357440 where: bonds (distance) C4'-P energy: -54.650 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -59.489 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -61.046 Dist. restrs. and SS energy: 6.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1140.878728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.878728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.584467 (E_RNA) where: Base-Base interactions energy: -779.814 where: short stacking energy: -320.552 Base-Backbone interact. energy: -1.290 local terms energy: -360.480595 where: bonds (distance) C4'-P energy: -71.467 bonds (distance) P-C4' energy: -71.535 flat angles C4'-P-C4' energy: -75.585 flat angles P-C4'-P energy: -49.874 tors. eta vs tors. theta energy: -92.019 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: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1108.117474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.117474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.921179 (E_RNA) where: Base-Base interactions energy: -771.710 where: short stacking energy: -329.746 Base-Backbone interact. energy: -1.465 local terms energy: -335.745854 where: bonds (distance) C4'-P energy: -57.093 bonds (distance) P-C4' energy: -70.182 flat angles C4'-P-C4' energy: -63.792 flat angles P-C4'-P energy: -46.634 tors. eta vs tors. theta energy: -98.044 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: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1020.977525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.977525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.043387 (E_RNA) where: Base-Base interactions energy: -695.098 where: short stacking energy: -299.043 Base-Backbone interact. energy: -0.651 local terms energy: -326.294498 where: bonds (distance) C4'-P energy: -58.884 bonds (distance) P-C4' energy: -63.923 flat angles C4'-P-C4' energy: -65.629 flat angles P-C4'-P energy: -42.044 tors. eta vs tors. theta energy: -95.814 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: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1004.387811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.387811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.446523 (E_RNA) where: Base-Base interactions energy: -668.690 where: short stacking energy: -309.992 Base-Backbone interact. energy: -0.461 local terms energy: -336.295889 where: bonds (distance) C4'-P energy: -59.468 bonds (distance) P-C4' energy: -55.859 flat angles C4'-P-C4' energy: -75.257 flat angles P-C4'-P energy: -52.377 tors. eta vs tors. theta energy: -93.335 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: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -946.374645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.374645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.078046 (E_RNA) where: Base-Base interactions energy: -633.872 where: short stacking energy: -280.774 Base-Backbone interact. energy: -1.906 local terms energy: -311.300069 where: bonds (distance) C4'-P energy: -54.532 bonds (distance) P-C4' energy: -63.610 flat angles C4'-P-C4' energy: -59.659 flat angles P-C4'-P energy: -54.413 tors. eta vs tors. theta energy: -79.086 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: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -908.188132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.188132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.756179 (E_RNA) where: Base-Base interactions energy: -633.786 where: short stacking energy: -258.833 Base-Backbone interact. energy: -1.638 local terms energy: -275.331471 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -56.040 flat angles C4'-P-C4' energy: -68.813 flat angles P-C4'-P energy: -46.600 tors. eta vs tors. theta energy: -66.740 Dist. restrs. and SS energy: 2.568 (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: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -860.363744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.363744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.122723 (E_RNA) where: Base-Base interactions energy: -578.004 where: short stacking energy: -228.462 Base-Backbone interact. energy: -0.646 local terms energy: -283.472411 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -60.817 flat angles C4'-P-C4' energy: -60.099 flat angles P-C4'-P energy: -42.081 tors. eta vs tors. theta energy: -68.340 Dist. restrs. and SS energy: 1.759 (S_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: 347 Temperature: 1.250000 Total energy: -803.843723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.843723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.796398 (E_RNA) where: Base-Base interactions energy: -547.205 where: short stacking energy: -242.265 Base-Backbone interact. energy: -1.399 local terms energy: -256.192270 where: bonds (distance) C4'-P energy: -57.688 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -43.854 tors. eta vs tors. theta energy: -54.564 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: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -800.675150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.675150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.210369 (E_RNA) where: Base-Base interactions energy: -549.030 where: short stacking energy: -242.887 Base-Backbone interact. energy: -0.877 local terms energy: -253.304222 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -45.179 tors. eta vs tors. theta energy: -60.456 Dist. restrs. and SS energy: 2.535 (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: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -760.038337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.038337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.381922 (E_RNA) where: Base-Base interactions energy: -518.647 where: short stacking energy: -227.034 Base-Backbone interact. energy: 1.332 local terms energy: -246.067548 where: bonds (distance) C4'-P energy: -55.311 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -45.424 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: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1121.460688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.460688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.641175 (E_RNA) where: Base-Base interactions energy: -751.637 where: short stacking energy: -324.948 Base-Backbone interact. energy: -3.353 local terms energy: -367.651429 where: bonds (distance) C4'-P energy: -69.735 bonds (distance) P-C4' energy: -68.498 flat angles C4'-P-C4' energy: -71.693 flat angles P-C4'-P energy: -52.162 tors. eta vs tors. theta energy: -105.563 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: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1116.476103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.476103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.000189 (E_RNA) where: Base-Base interactions energy: -775.642 where: short stacking energy: -337.350 Base-Backbone interact. energy: -3.067 local terms energy: -338.291508 where: bonds (distance) C4'-P energy: -57.833 bonds (distance) P-C4' energy: -66.449 flat angles C4'-P-C4' energy: -75.339 flat angles P-C4'-P energy: -44.798 tors. eta vs tors. theta energy: -93.872 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: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1025.324006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.324006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.512003 (E_RNA) where: Base-Base interactions energy: -697.448 where: short stacking energy: -321.269 Base-Backbone interact. energy: -0.769 local terms energy: -328.295459 where: bonds (distance) C4'-P energy: -62.965 bonds (distance) P-C4' energy: -56.374 flat angles C4'-P-C4' energy: -74.504 flat angles P-C4'-P energy: -45.469 tors. eta vs tors. theta energy: -88.982 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: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -999.459327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.459327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.016255 (E_RNA) where: Base-Base interactions energy: -667.512 where: short stacking energy: -276.197 Base-Backbone interact. energy: -0.733 local terms energy: -331.771268 where: bonds (distance) C4'-P energy: -60.157 bonds (distance) P-C4' energy: -70.855 flat angles C4'-P-C4' energy: -67.786 flat angles P-C4'-P energy: -43.112 tors. eta vs tors. theta energy: -89.861 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: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -931.024790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.024790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.222900 (E_RNA) where: Base-Base interactions energy: -639.359 where: short stacking energy: -283.771 Base-Backbone interact. energy: 2.271 local terms energy: -296.134786 where: bonds (distance) C4'-P energy: -61.216 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -61.254 flat angles P-C4'-P energy: -42.488 tors. eta vs tors. theta energy: -87.661 Dist. restrs. and SS energy: 2.198 (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: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -917.509450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.509450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.146888 (E_RNA) where: Base-Base interactions energy: -621.397 where: short stacking energy: -267.564 Base-Backbone interact. energy: -1.730 local terms energy: -296.020360 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -62.646 flat angles C4'-P-C4' energy: -60.641 flat angles P-C4'-P energy: -53.773 tors. eta vs tors. theta energy: -72.857 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: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -912.443565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.443565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.024603 (E_RNA) where: Base-Base interactions energy: -602.573 where: short stacking energy: -277.174 Base-Backbone interact. energy: -1.034 local terms energy: -313.417784 where: bonds (distance) C4'-P energy: -61.125 bonds (distance) P-C4' energy: -59.850 flat angles C4'-P-C4' energy: -66.467 flat angles P-C4'-P energy: -45.905 tors. eta vs tors. theta energy: -80.071 Dist. restrs. and SS energy: 4.581 (S_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: 348 Temperature: 1.250000 Total energy: -813.663251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.663251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.585145 (E_RNA) where: Base-Base interactions energy: -530.123 where: short stacking energy: -229.136 Base-Backbone interact. energy: -0.712 local terms energy: -283.750246 where: bonds (distance) C4'-P energy: -61.871 bonds (distance) P-C4' energy: -66.454 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -57.647 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: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -799.442780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.442780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.176667 (E_RNA) where: Base-Base interactions energy: -536.293 where: short stacking energy: -238.020 Base-Backbone interact. energy: -0.861 local terms energy: -263.021990 where: bonds (distance) C4'-P energy: -50.875 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -65.501 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -68.285 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: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -723.462877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.462877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.119552 (E_RNA) where: Base-Base interactions energy: -488.136 where: short stacking energy: -196.943 Base-Backbone interact. energy: 0.178 local terms energy: -236.162173 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -56.668 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -44.635 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: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1130.275145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.275145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.897991 (E_RNA) where: Base-Base interactions energy: -785.867 where: short stacking energy: -321.716 Base-Backbone interact. energy: -3.372 local terms energy: -341.659044 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -65.124 flat angles C4'-P-C4' energy: -72.739 flat angles P-C4'-P energy: -48.747 tors. eta vs tors. theta energy: -103.836 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: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1073.818092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.818092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.933876 (E_RNA) where: Base-Base interactions energy: -734.142 where: short stacking energy: -313.518 Base-Backbone interact. energy: -1.481 local terms energy: -339.311011 where: bonds (distance) C4'-P energy: -54.699 bonds (distance) P-C4' energy: -65.014 flat angles C4'-P-C4' energy: -68.674 flat angles P-C4'-P energy: -54.122 tors. eta vs tors. theta energy: -96.802 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: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1035.062828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.062828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.825232 (E_RNA) where: Base-Base interactions energy: -699.098 where: short stacking energy: -304.903 Base-Backbone interact. energy: 0.150 local terms energy: -336.877176 where: bonds (distance) C4'-P energy: -66.047 bonds (distance) P-C4' energy: -66.335 flat angles C4'-P-C4' energy: -67.646 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -92.935 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: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -971.569026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.569026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.529875 (E_RNA) where: Base-Base interactions energy: -652.262 where: short stacking energy: -273.483 Base-Backbone interact. energy: 0.358 local terms energy: -320.626441 where: bonds (distance) C4'-P energy: -64.168 bonds (distance) P-C4' energy: -70.751 flat angles C4'-P-C4' energy: -65.825 flat angles P-C4'-P energy: -46.131 tors. eta vs tors. theta energy: -73.750 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: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -946.438611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.438611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.740461 (E_RNA) where: Base-Base interactions energy: -640.514 where: short stacking energy: -274.687 Base-Backbone interact. energy: -1.695 local terms energy: -304.532048 where: bonds (distance) C4'-P energy: -58.448 bonds (distance) P-C4' energy: -59.342 flat angles C4'-P-C4' energy: -66.002 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -80.721 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: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -874.296360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.296360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.035049 (E_RNA) where: Base-Base interactions energy: -590.924 where: short stacking energy: -249.773 Base-Backbone interact. energy: -0.676 local terms energy: -287.435476 where: bonds (distance) C4'-P energy: -68.720 bonds (distance) P-C4' energy: -58.184 flat angles C4'-P-C4' energy: -58.122 flat angles P-C4'-P energy: -38.829 tors. eta vs tors. theta energy: -63.580 Dist. restrs. and SS energy: 4.739 (S_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: 349 Temperature: 1.200000 Total energy: -900.630411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.630411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.403730 (E_RNA) where: Base-Base interactions energy: -624.678 where: short stacking energy: -270.717 Base-Backbone interact. energy: -1.067 local terms energy: -275.658774 where: bonds (distance) C4'-P energy: -62.218 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -70.747 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: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -808.217394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.217394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.399220 (E_RNA) where: Base-Base interactions energy: -550.163 where: short stacking energy: -228.061 Base-Backbone interact. energy: -0.264 local terms energy: -258.972826 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -56.040 flat angles C4'-P-C4' energy: -55.508 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -63.819 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -791.035421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.035421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.790897 (E_RNA) where: Base-Base interactions energy: -526.582 where: short stacking energy: -236.849 Base-Backbone interact. energy: -1.057 local terms energy: -267.151564 where: bonds (distance) C4'-P energy: -55.914 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -60.761 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -64.768 Dist. restrs. and SS energy: 3.755 (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: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -766.674787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.674787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.039800 (E_RNA) where: Base-Base interactions energy: -521.285 where: short stacking energy: -216.138 Base-Backbone interact. energy: 1.749 local terms energy: -248.503999 where: bonds (distance) C4'-P energy: -55.959 bonds (distance) P-C4' energy: -59.765 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -45.040 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: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1141.126423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.126423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.648798 (E_RNA) where: Base-Base interactions energy: -793.402 where: short stacking energy: -335.223 Base-Backbone interact. energy: -1.099 local terms energy: -347.147762 where: bonds (distance) C4'-P energy: -61.579 bonds (distance) P-C4' energy: -66.515 flat angles C4'-P-C4' energy: -70.660 flat angles P-C4'-P energy: -49.750 tors. eta vs tors. theta energy: -98.643 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: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1107.134564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.134564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.223183 (E_RNA) where: Base-Base interactions energy: -773.598 where: short stacking energy: -312.128 Base-Backbone interact. energy: -2.301 local terms energy: -332.324035 where: bonds (distance) C4'-P energy: -60.755 bonds (distance) P-C4' energy: -69.099 flat angles C4'-P-C4' energy: -64.031 flat angles P-C4'-P energy: -51.654 tors. eta vs tors. theta energy: -86.784 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: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1043.529847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.529847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.417378 (E_RNA) where: Base-Base interactions energy: -719.304 where: short stacking energy: -312.843 Base-Backbone interact. energy: 1.820 local terms energy: -326.932986 where: bonds (distance) C4'-P energy: -64.601 bonds (distance) P-C4' energy: -58.256 flat angles C4'-P-C4' energy: -64.852 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -96.415 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: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -976.192160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.192160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.364332 (E_RNA) where: Base-Base interactions energy: -660.036 where: short stacking energy: -289.190 Base-Backbone interact. energy: 0.350 local terms energy: -317.677910 where: bonds (distance) C4'-P energy: -60.750 bonds (distance) P-C4' energy: -62.006 flat angles C4'-P-C4' energy: -69.820 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -87.860 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: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -920.016919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.016919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.899087 (E_RNA) where: Base-Base interactions energy: -610.171 where: short stacking energy: -287.814 Base-Backbone interact. energy: 0.380 local terms energy: -311.108221 where: bonds (distance) C4'-P energy: -57.001 bonds (distance) P-C4' energy: -58.313 flat angles C4'-P-C4' energy: -67.298 flat angles P-C4'-P energy: -49.151 tors. eta vs tors. theta energy: -79.346 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: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -905.153148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.153148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.147161 (E_RNA) where: Base-Base interactions energy: -600.005 where: short stacking energy: -265.841 Base-Backbone interact. energy: -0.223 local terms energy: -307.919821 where: bonds (distance) C4'-P energy: -54.085 bonds (distance) P-C4' energy: -65.710 flat angles C4'-P-C4' energy: -67.040 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -80.374 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: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -884.662130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.662130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.509180 (E_RNA) where: Base-Base interactions energy: -589.367 where: short stacking energy: -251.696 Base-Backbone interact. energy: -0.755 local terms energy: -295.387626 where: bonds (distance) C4'-P energy: -59.175 bonds (distance) P-C4' energy: -65.038 flat angles C4'-P-C4' energy: -70.003 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -64.776 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: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -850.977651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.977651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.228298 (E_RNA) where: Base-Base interactions energy: -578.716 where: short stacking energy: -246.020 Base-Backbone interact. energy: -2.660 local terms energy: -269.852442 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -54.433 flat angles C4'-P-C4' energy: -68.505 flat angles P-C4'-P energy: -42.483 tors. eta vs tors. theta energy: -53.263 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: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -788.641925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.641925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.799702 (E_RNA) where: Base-Base interactions energy: -520.043 where: short stacking energy: -224.588 Base-Backbone interact. energy: -0.396 local terms energy: -270.360888 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -63.289 flat angles C4'-P-C4' energy: -68.132 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -60.674 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: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -758.035413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.035413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.855837 (E_RNA) where: Base-Base interactions energy: -495.663 where: short stacking energy: -209.661 Base-Backbone interact. energy: -1.006 local terms energy: -263.186670 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -63.505 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -60.961 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: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1124.641595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.641595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.422669 (E_RNA) where: Base-Base interactions energy: -773.547 where: short stacking energy: -341.370 Base-Backbone interact. energy: -2.216 local terms energy: -351.659960 where: bonds (distance) C4'-P energy: -64.996 bonds (distance) P-C4' energy: -71.268 flat angles C4'-P-C4' energy: -66.797 flat angles P-C4'-P energy: -47.887 tors. eta vs tors. theta energy: -100.712 Dist. restrs. and SS energy: 2.781 (S_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: 351 Temperature: 0.950000 Total energy: -1084.241042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.241042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.603083 (E_RNA) where: Base-Base interactions energy: -743.745 where: short stacking energy: -327.867 Base-Backbone interact. energy: -2.040 local terms energy: -338.817745 where: bonds (distance) C4'-P energy: -57.118 bonds (distance) P-C4' energy: -58.617 flat angles C4'-P-C4' energy: -68.256 flat angles P-C4'-P energy: -55.040 tors. eta vs tors. theta energy: -99.787 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: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1072.978753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.978753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.408901 (E_RNA) where: Base-Base interactions energy: -752.572 where: short stacking energy: -299.395 Base-Backbone interact. energy: -0.861 local terms energy: -319.975812 where: bonds (distance) C4'-P energy: -59.173 bonds (distance) P-C4' energy: -57.019 flat angles C4'-P-C4' energy: -74.257 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -92.964 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: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1019.518778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.518778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.000582 (E_RNA) where: Base-Base interactions energy: -709.476 where: short stacking energy: -322.386 Base-Backbone interact. energy: 2.130 local terms energy: -313.654679 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -63.382 flat angles C4'-P-C4' energy: -68.206 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -88.592 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: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -921.589535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.589535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.123381 (E_RNA) where: Base-Base interactions energy: -612.028 where: short stacking energy: -254.573 Base-Backbone interact. energy: 0.681 local terms energy: -310.776371 where: bonds (distance) C4'-P energy: -63.436 bonds (distance) P-C4' energy: -59.029 flat angles C4'-P-C4' energy: -67.458 flat angles P-C4'-P energy: -46.415 tors. eta vs tors. theta energy: -74.439 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: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -905.766000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.766000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.480818 (E_RNA) where: Base-Base interactions energy: -605.313 where: short stacking energy: -248.925 Base-Backbone interact. energy: -0.214 local terms energy: -301.953859 where: bonds (distance) C4'-P energy: -58.489 bonds (distance) P-C4' energy: -62.967 flat angles C4'-P-C4' energy: -67.970 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -74.164 Dist. restrs. and SS energy: 1.715 (S_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: 351 Temperature: 1.200000 Total energy: -884.237971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.237971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.792231 (E_RNA) where: Base-Base interactions energy: -598.280 where: short stacking energy: -254.570 Base-Backbone interact. energy: -0.580 local terms energy: -289.931406 where: bonds (distance) C4'-P energy: -49.115 bonds (distance) P-C4' energy: -57.739 flat angles C4'-P-C4' energy: -63.302 flat angles P-C4'-P energy: -53.008 tors. eta vs tors. theta energy: -66.768 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -838.942753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.942753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.222037 (E_RNA) where: Base-Base interactions energy: -577.201 where: short stacking energy: -251.265 Base-Backbone interact. energy: -1.492 local terms energy: -261.529075 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -63.336 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -69.965 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: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -800.722216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.722216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.238110 (E_RNA) where: Base-Base interactions energy: -576.045 where: short stacking energy: -247.170 Base-Backbone interact. energy: 1.874 local terms energy: -228.067548 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -56.029 Dist. restrs. and SS energy: 1.516 (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: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -744.206373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.206373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.740200 (E_RNA) where: Base-Base interactions energy: -515.506 where: short stacking energy: -221.145 Base-Backbone interact. energy: -0.892 local terms energy: -228.342411 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -63.182 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -42.541 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: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1142.339170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.339170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.956340 (E_RNA) where: Base-Base interactions energy: -794.670 where: short stacking energy: -327.537 Base-Backbone interact. energy: 0.226 local terms energy: -350.511844 where: bonds (distance) C4'-P energy: -68.977 bonds (distance) P-C4' energy: -63.347 flat angles C4'-P-C4' energy: -69.233 flat angles P-C4'-P energy: -49.463 tors. eta vs tors. theta energy: -99.491 Dist. restrs. and SS energy: 2.617 (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: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1081.673918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.673918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.760169 (E_RNA) where: Base-Base interactions energy: -732.143 where: short stacking energy: -317.475 Base-Backbone interact. energy: -2.280 local terms energy: -348.337150 where: bonds (distance) C4'-P energy: -69.667 bonds (distance) P-C4' energy: -62.681 flat angles C4'-P-C4' energy: -73.103 flat angles P-C4'-P energy: -47.471 tors. eta vs tors. theta energy: -95.416 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: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1058.755807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.755807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.850386 (E_RNA) where: Base-Base interactions energy: -737.602 where: short stacking energy: -315.776 Base-Backbone interact. energy: 0.257 local terms energy: -321.505384 where: bonds (distance) C4'-P energy: -55.883 bonds (distance) P-C4' energy: -65.672 flat angles C4'-P-C4' energy: -67.326 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -94.548 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: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1000.448620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.448620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.342137 (E_RNA) where: Base-Base interactions energy: -686.689 where: short stacking energy: -302.772 Base-Backbone interact. energy: -1.199 local terms energy: -313.454775 where: bonds (distance) C4'-P energy: -58.907 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -74.743 flat angles P-C4'-P energy: -42.088 tors. eta vs tors. theta energy: -81.181 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: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -913.412165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.412165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.289519 (E_RNA) where: Base-Base interactions energy: -596.755 where: short stacking energy: -249.820 Base-Backbone interact. energy: -2.373 local terms energy: -315.161627 where: bonds (distance) C4'-P energy: -59.267 bonds (distance) P-C4' energy: -71.757 flat angles C4'-P-C4' energy: -74.819 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -68.668 Dist. restrs. and SS energy: 0.877 (S_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: -912.244486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.244486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.576848 (E_RNA) where: Base-Base interactions energy: -622.681 where: short stacking energy: -278.701 Base-Backbone interact. energy: -0.379 local terms energy: -290.517133 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -58.012 flat angles C4'-P-C4' energy: -65.359 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -79.842 Dist. restrs. and SS energy: 1.332 (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: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -869.579822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.579822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.497525 (E_RNA) where: Base-Base interactions energy: -581.183 where: short stacking energy: -251.980 Base-Backbone interact. energy: -2.742 local terms energy: -286.572799 where: bonds (distance) C4'-P energy: -56.800 bonds (distance) P-C4' energy: -61.591 flat angles C4'-P-C4' energy: -64.371 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -67.764 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: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -840.786887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.786887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.136320 (E_RNA) where: Base-Base interactions energy: -563.608 where: short stacking energy: -250.524 Base-Backbone interact. energy: -1.024 local terms energy: -279.505034 where: bonds (distance) C4'-P energy: -54.028 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -59.296 flat angles P-C4'-P energy: -46.606 tors. eta vs tors. theta energy: -66.296 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: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -783.026793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.026793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.349901 (E_RNA) where: Base-Base interactions energy: -531.614 where: short stacking energy: -216.751 Base-Backbone interact. energy: -0.010 local terms energy: -252.725319 where: bonds (distance) C4'-P energy: -52.756 bonds (distance) P-C4' energy: -56.156 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -47.786 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: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -737.414127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.414127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.820844 (E_RNA) where: Base-Base interactions energy: -498.150 where: short stacking energy: -210.904 Base-Backbone interact. energy: -0.508 local terms energy: -240.162829 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -44.435 tors. eta vs tors. theta energy: -58.436 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1134.014178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.014178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.354868 (E_RNA) where: Base-Base interactions energy: -780.570 where: short stacking energy: -330.338 Base-Backbone interact. energy: -1.424 local terms energy: -353.361343 where: bonds (distance) C4'-P energy: -61.176 bonds (distance) P-C4' energy: -59.819 flat angles C4'-P-C4' energy: -74.708 flat angles P-C4'-P energy: -55.479 tors. eta vs tors. theta energy: -102.179 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: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1078.050897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.050897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.830801 (E_RNA) where: Base-Base interactions energy: -747.087 where: short stacking energy: -327.057 Base-Backbone interact. energy: -0.456 local terms energy: -332.288482 where: bonds (distance) C4'-P energy: -60.370 bonds (distance) P-C4' energy: -61.674 flat angles C4'-P-C4' energy: -72.644 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -93.278 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: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1059.526078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.526078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.450681 (E_RNA) where: Base-Base interactions energy: -734.799 where: short stacking energy: -307.106 Base-Backbone interact. energy: -1.078 local terms energy: -325.573483 where: bonds (distance) C4'-P energy: -62.195 bonds (distance) P-C4' energy: -61.352 flat angles C4'-P-C4' energy: -68.431 flat angles P-C4'-P energy: -45.060 tors. eta vs tors. theta energy: -88.537 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: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -987.109020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.109020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.753733 (E_RNA) where: Base-Base interactions energy: -679.955 where: short stacking energy: -289.901 Base-Backbone interact. energy: -0.934 local terms energy: -306.864885 where: bonds (distance) C4'-P energy: -54.518 bonds (distance) P-C4' energy: -59.221 flat angles C4'-P-C4' energy: -65.963 flat angles P-C4'-P energy: -44.736 tors. eta vs tors. theta energy: -82.427 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: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -932.945865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.945865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.093210 (E_RNA) where: Base-Base interactions energy: -646.523 where: short stacking energy: -287.207 Base-Backbone interact. energy: -1.640 local terms energy: -284.930019 where: bonds (distance) C4'-P energy: -58.491 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -64.443 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -78.103 Dist. restrs. and SS energy: 0.147 (S_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: -899.035081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.035081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.091123 (E_RNA) where: Base-Base interactions energy: -588.343 where: short stacking energy: -255.519 Base-Backbone interact. energy: -1.312 local terms energy: -310.436397 where: bonds (distance) C4'-P energy: -57.477 bonds (distance) P-C4' energy: -62.125 flat angles C4'-P-C4' energy: -69.653 flat angles P-C4'-P energy: -43.234 tors. eta vs tors. theta energy: -77.948 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: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -844.467741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.467741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.209533 (E_RNA) where: Base-Base interactions energy: -589.251 where: short stacking energy: -256.986 Base-Backbone interact. energy: -2.734 local terms energy: -253.224202 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -56.969 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -65.081 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: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -834.294719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.294719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.091265 (E_RNA) where: Base-Base interactions energy: -559.917 where: short stacking energy: -254.404 Base-Backbone interact. energy: -0.915 local terms energy: -278.259275 where: bonds (distance) C4'-P energy: -56.862 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -61.501 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -67.500 Dist. restrs. and SS energy: 4.797 (S_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: 353 Temperature: 1.300000 Total energy: -763.068115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.068115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.480152 (E_RNA) where: Base-Base interactions energy: -514.679 where: short stacking energy: -226.125 Base-Backbone interact. energy: 2.537 local terms energy: -251.337796 where: bonds (distance) C4'-P energy: -55.434 bonds (distance) P-C4' energy: -65.925 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -54.245 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: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -720.922870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.922870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.426616 (E_RNA) where: Base-Base interactions energy: -496.994 where: short stacking energy: -217.278 Base-Backbone interact. energy: -0.161 local terms energy: -228.271382 where: bonds (distance) C4'-P energy: -50.101 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 4.504 (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: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1126.562771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.562771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.140442 (E_RNA) where: Base-Base interactions energy: -775.646 where: short stacking energy: -334.422 Base-Backbone interact. energy: -2.667 local terms energy: -348.827202 where: bonds (distance) C4'-P energy: -59.149 bonds (distance) P-C4' energy: -64.815 flat angles C4'-P-C4' energy: -74.726 flat angles P-C4'-P energy: -50.309 tors. eta vs tors. theta energy: -99.829 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: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1080.938536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.938536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.824950 (E_RNA) where: Base-Base interactions energy: -731.200 where: short stacking energy: -318.232 Base-Backbone interact. energy: -0.806 local terms energy: -349.819308 where: bonds (distance) C4'-P energy: -57.654 bonds (distance) P-C4' energy: -68.434 flat angles C4'-P-C4' energy: -74.286 flat angles P-C4'-P energy: -52.874 tors. eta vs tors. theta energy: -96.572 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: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1059.642375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.642375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.819597 (E_RNA) where: Base-Base interactions energy: -732.305 where: short stacking energy: -318.939 Base-Backbone interact. energy: -0.650 local terms energy: -327.864393 where: bonds (distance) C4'-P energy: -61.403 bonds (distance) P-C4' energy: -54.180 flat angles C4'-P-C4' energy: -72.216 flat angles P-C4'-P energy: -38.187 tors. eta vs tors. theta energy: -101.878 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: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -965.989478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.989478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.474486 (E_RNA) where: Base-Base interactions energy: -658.740 where: short stacking energy: -293.689 Base-Backbone interact. energy: -1.373 local terms energy: -307.361274 where: bonds (distance) C4'-P energy: -59.351 bonds (distance) P-C4' energy: -65.464 flat angles C4'-P-C4' energy: -65.437 flat angles P-C4'-P energy: -43.652 tors. eta vs tors. theta energy: -73.456 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: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -919.002212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.002212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.094909 (E_RNA) where: Base-Base interactions energy: -625.884 where: short stacking energy: -277.255 Base-Backbone interact. energy: -0.121 local terms energy: -295.089659 where: bonds (distance) C4'-P energy: -60.946 bonds (distance) P-C4' energy: -62.341 flat angles C4'-P-C4' energy: -58.759 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -74.603 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: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -913.596889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.596889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.450557 (E_RNA) where: Base-Base interactions energy: -631.653 where: short stacking energy: -256.710 Base-Backbone interact. energy: -1.301 local terms energy: -281.497425 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -55.200 flat angles C4'-P-C4' energy: -61.157 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -76.789 Dist. restrs. and SS energy: 0.854 (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: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -866.002396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.002396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.523384 (E_RNA) where: Base-Base interactions energy: -593.527 where: short stacking energy: -246.928 Base-Backbone interact. energy: -0.222 local terms energy: -275.773788 where: bonds (distance) C4'-P energy: -56.607 bonds (distance) P-C4' energy: -59.771 flat angles C4'-P-C4' energy: -64.892 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -71.801 Dist. restrs. and SS energy: 3.521 (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: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -829.434361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.434361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.816393 (E_RNA) where: Base-Base interactions energy: -563.761 where: short stacking energy: -231.706 Base-Backbone interact. energy: 2.081 local terms energy: -269.136692 where: bonds (distance) C4'-P energy: -55.255 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -55.406 flat angles P-C4'-P energy: -46.929 tors. eta vs tors. theta energy: -62.139 Dist. restrs. and SS energy: 1.382 (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: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -772.014878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.014878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.680136 (E_RNA) where: Base-Base interactions energy: -518.787 where: short stacking energy: -195.346 Base-Backbone interact. energy: 0.654 local terms energy: -254.546529 where: bonds (distance) C4'-P energy: -59.318 bonds (distance) P-C4' energy: -56.929 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -49.945 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: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -726.474006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.474006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.925973 (E_RNA) where: Base-Base interactions energy: -498.920 where: short stacking energy: -215.112 Base-Backbone interact. energy: -0.562 local terms energy: -228.444855 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -45.102 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1128.644755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.644755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.820909 (E_RNA) where: Base-Base interactions energy: -768.244 where: short stacking energy: -326.488 Base-Backbone interact. energy: -2.008 local terms energy: -359.569174 where: bonds (distance) C4'-P energy: -66.777 bonds (distance) P-C4' energy: -67.016 flat angles C4'-P-C4' energy: -71.329 flat angles P-C4'-P energy: -51.934 tors. eta vs tors. theta energy: -102.513 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: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1103.670703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.670703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.147932 (E_RNA) where: Base-Base interactions energy: -767.367 where: short stacking energy: -343.103 Base-Backbone interact. energy: -2.980 local terms energy: -333.801112 where: bonds (distance) C4'-P energy: -65.618 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -78.889 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -97.025 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: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1046.030646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.030646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.402354 (E_RNA) where: Base-Base interactions energy: -724.570 where: short stacking energy: -331.937 Base-Backbone interact. energy: -0.183 local terms energy: -321.649216 where: bonds (distance) C4'-P energy: -54.617 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -70.308 flat angles P-C4'-P energy: -42.643 tors. eta vs tors. theta energy: -98.183 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: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -970.462729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.462729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.336341 (E_RNA) where: Base-Base interactions energy: -654.553 where: short stacking energy: -279.420 Base-Backbone interact. energy: -0.458 local terms energy: -316.324830 where: bonds (distance) C4'-P energy: -72.032 bonds (distance) P-C4' energy: -60.259 flat angles C4'-P-C4' energy: -71.188 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -72.655 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: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -909.934244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.934244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.481269 (E_RNA) where: Base-Base interactions energy: -617.418 where: short stacking energy: -260.781 Base-Backbone interact. energy: -0.084 local terms energy: -294.979449 where: bonds (distance) C4'-P energy: -54.348 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -70.242 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -72.264 Dist. restrs. and SS energy: 2.547 (S_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: 355 Temperature: 1.150000 Total energy: -899.191118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.191118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.695292 (E_RNA) where: Base-Base interactions energy: -616.008 where: short stacking energy: -245.501 Base-Backbone interact. energy: 1.932 local terms energy: -288.619941 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -68.488 flat angles P-C4'-P energy: -44.433 tors. eta vs tors. theta energy: -74.652 Dist. restrs. and SS energy: 3.504 (S_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: 355 Temperature: 1.200000 Total energy: -871.849152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.849152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.552711 (E_RNA) where: Base-Base interactions energy: -604.567 where: short stacking energy: -247.479 Base-Backbone interact. energy: -1.027 local terms energy: -267.958599 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -63.075 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -70.929 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: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -812.610264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.610264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.794986 (E_RNA) where: Base-Base interactions energy: -527.585 where: short stacking energy: -231.290 Base-Backbone interact. energy: -0.497 local terms energy: -285.713362 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -63.227 flat angles C4'-P-C4' energy: -65.872 flat angles P-C4'-P energy: -42.811 tors. eta vs tors. theta energy: -68.234 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -809.651248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.651248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.256794 (E_RNA) where: Base-Base interactions energy: -552.536 where: short stacking energy: -239.343 Base-Backbone interact. energy: -0.582 local terms energy: -258.138131 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -53.980 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -46.787 tors. eta vs tors. theta energy: -61.590 Dist. restrs. and SS energy: 1.606 (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: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -776.054560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.054560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.940878 (E_RNA) where: Base-Base interactions energy: -519.364 where: short stacking energy: -230.704 Base-Backbone interact. energy: -2.236 local terms energy: -255.340464 where: bonds (distance) C4'-P energy: -51.257 bonds (distance) P-C4' energy: -52.985 flat angles C4'-P-C4' energy: -60.449 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -60.434 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: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1141.998875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.998875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.276494 (E_RNA) where: Base-Base interactions energy: -796.352 where: short stacking energy: -350.411 Base-Backbone interact. energy: -1.074 local terms energy: -344.850073 where: bonds (distance) C4'-P energy: -59.793 bonds (distance) P-C4' energy: -62.992 flat angles C4'-P-C4' energy: -71.178 flat angles P-C4'-P energy: -47.402 tors. eta vs tors. theta energy: -103.486 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: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1100.547639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.547639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.234304 (E_RNA) where: Base-Base interactions energy: -754.982 where: short stacking energy: -320.665 Base-Backbone interact. energy: -0.925 local terms energy: -345.327701 where: bonds (distance) C4'-P energy: -53.555 bonds (distance) P-C4' energy: -63.928 flat angles C4'-P-C4' energy: -68.689 flat angles P-C4'-P energy: -57.421 tors. eta vs tors. theta energy: -101.735 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: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1046.972019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.972019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.280927 (E_RNA) where: Base-Base interactions energy: -715.450 where: short stacking energy: -320.277 Base-Backbone interact. energy: -0.393 local terms energy: -332.437639 where: bonds (distance) C4'-P energy: -56.639 bonds (distance) P-C4' energy: -66.300 flat angles C4'-P-C4' energy: -76.349 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: -92.223 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -953.058098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.058098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.514252 (E_RNA) where: Base-Base interactions energy: -629.398 where: short stacking energy: -289.650 Base-Backbone interact. energy: -1.766 local terms energy: -322.350403 where: bonds (distance) C4'-P energy: -63.681 bonds (distance) P-C4' energy: -60.243 flat angles C4'-P-C4' energy: -70.403 flat angles P-C4'-P energy: -44.537 tors. eta vs tors. theta energy: -83.486 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: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -943.306118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.306118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.899272 (E_RNA) where: Base-Base interactions energy: -646.036 where: short stacking energy: -281.424 Base-Backbone interact. energy: -0.329 local terms energy: -298.534199 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -54.355 flat angles C4'-P-C4' energy: -70.910 flat angles P-C4'-P energy: -42.945 tors. eta vs tors. theta energy: -79.693 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -888.550353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.550353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.501275 (E_RNA) where: Base-Base interactions energy: -614.080 where: short stacking energy: -272.598 Base-Backbone interact. energy: -0.845 local terms energy: -277.577114 where: bonds (distance) C4'-P energy: -56.470 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -64.187 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -78.760 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -853.935952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.935952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.714088 (E_RNA) where: Base-Base interactions energy: -590.601 where: short stacking energy: -261.370 Base-Backbone interact. energy: -0.640 local terms energy: -266.472834 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -51.729 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -45.672 tors. eta vs tors. theta energy: -69.593 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: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -784.534626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.534626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.105804 (E_RNA) where: Base-Base interactions energy: -513.874 where: short stacking energy: -209.187 Base-Backbone interact. energy: -0.952 local terms energy: -270.278978 where: bonds (distance) C4'-P energy: -59.616 bonds (distance) P-C4' energy: -65.629 flat angles C4'-P-C4' energy: -56.900 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -57.823 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: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -775.896430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.896430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.693222 (E_RNA) where: Base-Base interactions energy: -526.420 where: short stacking energy: -222.737 Base-Backbone interact. energy: -0.956 local terms energy: -249.316623 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -56.966 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -49.429 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: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -757.722659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.722659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.374947 (E_RNA) where: Base-Base interactions energy: -524.634 where: short stacking energy: -224.324 Base-Backbone interact. energy: -1.233 local terms energy: -235.508123 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -62.786 Dist. restrs. and SS energy: 3.652 (S_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: 357 Temperature: 0.900000 Total energy: -1132.001498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.001498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.832937 (E_RNA) where: Base-Base interactions energy: -788.982 where: short stacking energy: -340.121 Base-Backbone interact. energy: -1.334 local terms energy: -342.517351 where: bonds (distance) C4'-P energy: -57.961 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -75.910 flat angles P-C4'-P energy: -52.987 tors. eta vs tors. theta energy: -98.077 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: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1043.458287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.458287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.877013 (E_RNA) where: Base-Base interactions energy: -710.718 where: short stacking energy: -300.433 Base-Backbone interact. energy: -1.192 local terms energy: -331.967264 where: bonds (distance) C4'-P energy: -65.739 bonds (distance) P-C4' energy: -60.635 flat angles C4'-P-C4' energy: -63.035 flat angles P-C4'-P energy: -47.548 tors. eta vs tors. theta energy: -95.009 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: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1090.215961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.215961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.917426 (E_RNA) where: Base-Base interactions energy: -744.037 where: short stacking energy: -317.228 Base-Backbone interact. energy: -1.754 local terms energy: -345.126684 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -66.233 flat angles C4'-P-C4' energy: -75.712 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -101.274 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: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -972.791634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.791634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.113996 (E_RNA) where: Base-Base interactions energy: -649.251 where: short stacking energy: -293.497 Base-Backbone interact. energy: -2.183 local terms energy: -321.680124 where: bonds (distance) C4'-P energy: -57.515 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -70.807 flat angles P-C4'-P energy: -55.472 tors. eta vs tors. theta energy: -87.717 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: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -945.870746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.870746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.345927 (E_RNA) where: Base-Base interactions energy: -647.152 where: short stacking energy: -280.132 Base-Backbone interact. energy: -1.299 local terms energy: -300.894760 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -70.773 flat angles P-C4'-P energy: -47.917 tors. eta vs tors. theta energy: -76.101 Dist. restrs. and SS energy: 3.475 (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: 357 Temperature: 1.150000 Total energy: -914.088045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.088045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.965630 (E_RNA) where: Base-Base interactions energy: -635.102 where: short stacking energy: -281.182 Base-Backbone interact. energy: 1.878 local terms energy: -284.741056 where: bonds (distance) C4'-P energy: -57.094 bonds (distance) P-C4' energy: -57.408 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -79.395 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -843.393295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.393295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.010884 (E_RNA) where: Base-Base interactions energy: -571.258 where: short stacking energy: -247.029 Base-Backbone interact. energy: -0.080 local terms energy: -277.672710 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -56.755 flat angles C4'-P-C4' energy: -61.765 flat angles P-C4'-P energy: -42.645 tors. eta vs tors. theta energy: -62.427 Dist. restrs. and SS energy: 5.618 (S_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: 357 Temperature: 1.250000 Total energy: -821.752396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.752396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.352085 (E_RNA) where: Base-Base interactions energy: -555.550 where: short stacking energy: -235.125 Base-Backbone interact. energy: -1.022 local terms energy: -265.779426 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -60.555 flat angles C4'-P-C4' energy: -59.572 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -57.480 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: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -769.882196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.882196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.578155 (E_RNA) where: Base-Base interactions energy: -526.998 where: short stacking energy: -224.660 Base-Backbone interact. energy: -0.519 local terms energy: -243.061230 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -45.982 tors. eta vs tors. theta energy: -58.333 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: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -776.229068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.229068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.662170 (E_RNA) where: Base-Base interactions energy: -539.160 where: short stacking energy: -219.480 Base-Backbone interact. energy: 0.314 local terms energy: -238.816559 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -57.471 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: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1117.873154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.873154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.658153 (E_RNA) where: Base-Base interactions energy: -772.805 where: short stacking energy: -324.204 Base-Backbone interact. energy: -0.758 local terms energy: -345.094891 where: bonds (distance) C4'-P energy: -65.685 bonds (distance) P-C4' energy: -59.484 flat angles C4'-P-C4' energy: -74.630 flat angles P-C4'-P energy: -50.696 tors. eta vs tors. theta energy: -94.601 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: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1071.821637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.821637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.464284 (E_RNA) where: Base-Base interactions energy: -726.465 where: short stacking energy: -335.368 Base-Backbone interact. energy: -0.817 local terms energy: -345.182179 where: bonds (distance) C4'-P energy: -64.903 bonds (distance) P-C4' energy: -61.144 flat angles C4'-P-C4' energy: -69.245 flat angles P-C4'-P energy: -49.408 tors. eta vs tors. theta energy: -100.482 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: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1071.240106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.240106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.798299 (E_RNA) where: Base-Base interactions energy: -719.627 where: short stacking energy: -306.422 Base-Backbone interact. energy: -2.347 local terms energy: -350.824188 where: bonds (distance) C4'-P energy: -71.092 bonds (distance) P-C4' energy: -63.922 flat angles C4'-P-C4' energy: -70.073 flat angles P-C4'-P energy: -47.085 tors. eta vs tors. theta energy: -98.653 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: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -967.937973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.937973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.047343 (E_RNA) where: Base-Base interactions energy: -655.254 where: short stacking energy: -288.737 Base-Backbone interact. energy: 1.175 local terms energy: -315.967778 where: bonds (distance) C4'-P energy: -59.014 bonds (distance) P-C4' energy: -61.015 flat angles C4'-P-C4' energy: -63.860 flat angles P-C4'-P energy: -47.442 tors. eta vs tors. theta energy: -84.636 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: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -926.711059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.711059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.889990 (E_RNA) where: Base-Base interactions energy: -636.813 where: short stacking energy: -265.675 Base-Backbone interact. energy: -1.490 local terms energy: -292.587615 where: bonds (distance) C4'-P energy: -56.752 bonds (distance) P-C4' energy: -64.510 flat angles C4'-P-C4' energy: -61.451 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -73.709 Dist. restrs. and SS energy: 4.179 (S_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: 358 Temperature: 1.150000 Total energy: -899.840298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.840298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.790106 (E_RNA) where: Base-Base interactions energy: -603.184 where: short stacking energy: -266.138 Base-Backbone interact. energy: 1.099 local terms energy: -302.704412 where: bonds (distance) C4'-P energy: -62.700 bonds (distance) P-C4' energy: -55.423 flat angles C4'-P-C4' energy: -60.430 flat angles P-C4'-P energy: -50.409 tors. eta vs tors. theta energy: -73.742 Dist. restrs. and SS energy: 4.950 (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: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -838.914868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.914868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.665142 (E_RNA) where: Base-Base interactions energy: -573.770 where: short stacking energy: -240.876 Base-Backbone interact. energy: -2.555 local terms energy: -266.340192 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -55.507 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -74.099 Dist. restrs. and SS energy: 3.750 (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: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -814.620143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.620143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.111343 (E_RNA) where: Base-Base interactions energy: -555.933 where: short stacking energy: -241.079 Base-Backbone interact. energy: -0.409 local terms energy: -258.769450 where: bonds (distance) C4'-P energy: -57.397 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -58.101 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -65.758 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: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -835.968930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.968930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.021250 (E_RNA) where: Base-Base interactions energy: -576.723 where: short stacking energy: -247.171 Base-Backbone interact. energy: -0.256 local terms energy: -261.042513 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -61.889 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -67.674 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: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -773.930082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.930082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.135127 (E_RNA) where: Base-Base interactions energy: -519.225 where: short stacking energy: -207.563 Base-Backbone interact. energy: 2.676 local terms energy: -258.586499 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -57.360 flat angles C4'-P-C4' energy: -59.478 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -51.234 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: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1118.848379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.848379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.417535 (E_RNA) where: Base-Base interactions energy: -790.644 where: short stacking energy: -332.150 Base-Backbone interact. energy: -1.586 local terms energy: -327.188103 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -69.828 flat angles C4'-P-C4' energy: -71.917 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -99.343 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: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1098.484090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.484090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.629985 (E_RNA) where: Base-Base interactions energy: -761.927 where: short stacking energy: -315.426 Base-Backbone interact. energy: -3.139 local terms energy: -334.564905 where: bonds (distance) C4'-P energy: -56.015 bonds (distance) P-C4' energy: -60.726 flat angles C4'-P-C4' energy: -71.609 flat angles P-C4'-P energy: -51.359 tors. eta vs tors. theta energy: -94.856 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: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1035.584659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.584659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.018638 (E_RNA) where: Base-Base interactions energy: -701.149 where: short stacking energy: -310.159 Base-Backbone interact. energy: -0.593 local terms energy: -334.276706 where: bonds (distance) C4'-P energy: -61.260 bonds (distance) P-C4' energy: -63.391 flat angles C4'-P-C4' energy: -66.692 flat angles P-C4'-P energy: -47.193 tors. eta vs tors. theta energy: -95.741 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: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -983.398109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.398109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.373715 (E_RNA) where: Base-Base interactions energy: -677.868 where: short stacking energy: -290.608 Base-Backbone interact. energy: -1.417 local terms energy: -307.088404 where: bonds (distance) C4'-P energy: -52.981 bonds (distance) P-C4' energy: -59.758 flat angles C4'-P-C4' energy: -72.842 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -83.309 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: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -928.131400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.131400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.497648 (E_RNA) where: Base-Base interactions energy: -650.496 where: short stacking energy: -283.564 Base-Backbone interact. energy: -2.799 local terms energy: -278.202808 where: bonds (distance) C4'-P energy: -54.646 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -51.517 flat angles P-C4'-P energy: -45.099 tors. eta vs tors. theta energy: -80.861 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: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -911.628234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.628234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.420474 (E_RNA) where: Base-Base interactions energy: -612.762 where: short stacking energy: -263.353 Base-Backbone interact. energy: -1.020 local terms energy: -298.638214 where: bonds (distance) C4'-P energy: -63.021 bonds (distance) P-C4' energy: -58.146 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -83.155 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: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -864.951813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.951813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.217426 (E_RNA) where: Base-Base interactions energy: -600.249 where: short stacking energy: -273.145 Base-Backbone interact. energy: 0.230 local terms energy: -268.198566 where: bonds (distance) C4'-P energy: -50.308 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -75.811 Dist. restrs. and SS energy: 3.266 (S_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: 359 Temperature: 1.250000 Total energy: -832.598293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.598293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.506326 (E_RNA) where: Base-Base interactions energy: -563.926 where: short stacking energy: -236.025 Base-Backbone interact. energy: -1.618 local terms energy: -267.962547 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -60.723 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -60.439 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: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -781.199584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.199584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.642736 (E_RNA) where: Base-Base interactions energy: -552.784 where: short stacking energy: -242.129 Base-Backbone interact. energy: -0.072 local terms energy: -228.786519 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -56.598 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: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -761.269591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.269591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.093788 (E_RNA) where: Base-Base interactions energy: -529.473 where: short stacking energy: -218.882 Base-Backbone interact. energy: -0.934 local terms energy: -231.686874 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -60.586 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -42.162 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: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1115.859822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.859822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.002854 (E_RNA) where: Base-Base interactions energy: -790.453 where: short stacking energy: -327.334 Base-Backbone interact. energy: -0.743 local terms energy: -324.806169 where: bonds (distance) C4'-P energy: -65.724 bonds (distance) P-C4' energy: -60.263 flat angles C4'-P-C4' energy: -70.683 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -91.480 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: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1085.070807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.070807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.959276 (E_RNA) where: Base-Base interactions energy: -761.357 where: short stacking energy: -322.602 Base-Backbone interact. energy: -1.660 local terms energy: -327.942767 where: bonds (distance) C4'-P energy: -63.725 bonds (distance) P-C4' energy: -55.343 flat angles C4'-P-C4' energy: -67.153 flat angles P-C4'-P energy: -46.322 tors. eta vs tors. theta energy: -95.400 Dist. restrs. and SS energy: 5.888 (S_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: 360 Temperature: 1.000000 Total energy: -1037.555604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.555604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.415736 (E_RNA) where: Base-Base interactions energy: -705.329 where: short stacking energy: -324.384 Base-Backbone interact. energy: -1.742 local terms energy: -332.344765 where: bonds (distance) C4'-P energy: -61.333 bonds (distance) P-C4' energy: -59.986 flat angles C4'-P-C4' energy: -71.079 flat angles P-C4'-P energy: -45.348 tors. eta vs tors. theta energy: -94.598 Dist. restrs. and SS energy: 1.860 (S_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: -986.285299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.285299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.829806 (E_RNA) where: Base-Base interactions energy: -682.391 where: short stacking energy: -291.822 Base-Backbone interact. energy: 1.221 local terms energy: -306.659411 where: bonds (distance) C4'-P energy: -55.622 bonds (distance) P-C4' energy: -57.690 flat angles C4'-P-C4' energy: -63.879 flat angles P-C4'-P energy: -51.754 tors. eta vs tors. theta energy: -77.715 Dist. restrs. and SS energy: 1.545 (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: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -922.748143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.748143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.709231 (E_RNA) where: Base-Base interactions energy: -615.455 where: short stacking energy: -264.736 Base-Backbone interact. energy: -0.945 local terms energy: -307.308604 where: bonds (distance) C4'-P energy: -58.553 bonds (distance) P-C4' energy: -69.675 flat angles C4'-P-C4' energy: -58.611 flat angles P-C4'-P energy: -41.739 tors. eta vs tors. theta energy: -78.731 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: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -862.133733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.133733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.874705 (E_RNA) where: Base-Base interactions energy: -576.157 where: short stacking energy: -251.886 Base-Backbone interact. energy: -2.019 local terms energy: -287.698031 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -57.599 flat angles C4'-P-C4' energy: -60.921 flat angles P-C4'-P energy: -46.557 tors. eta vs tors. theta energy: -68.265 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: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -895.957382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.957382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.618709 (E_RNA) where: Base-Base interactions energy: -605.467 where: short stacking energy: -270.991 Base-Backbone interact. energy: 1.494 local terms energy: -292.646032 where: bonds (distance) C4'-P energy: -59.331 bonds (distance) P-C4' energy: -59.099 flat angles C4'-P-C4' energy: -56.561 flat angles P-C4'-P energy: -45.259 tors. eta vs tors. theta energy: -72.396 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: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -822.448642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.448642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.225415 (E_RNA) where: Base-Base interactions energy: -566.516 where: short stacking energy: -240.023 Base-Backbone interact. energy: -1.624 local terms energy: -255.084589 where: bonds (distance) C4'-P energy: -60.602 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -55.266 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -54.044 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: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -811.360397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.360397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.575256 (E_RNA) where: Base-Base interactions energy: -555.857 where: short stacking energy: -241.829 Base-Backbone interact. energy: -0.556 local terms energy: -255.162043 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -66.482 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -58.507 Dist. restrs. and SS energy: 0.215 (S_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: 360 Temperature: 1.350000 Total energy: -751.584154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.584154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.607203 (E_RNA) where: Base-Base interactions energy: -511.273 where: short stacking energy: -207.239 Base-Backbone interact. energy: -0.656 local terms energy: -240.677761 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -55.182 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: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1119.904233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.904233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.457130 (E_RNA) where: Base-Base interactions energy: -780.677 where: short stacking energy: -320.780 Base-Backbone interact. energy: -2.858 local terms energy: -336.922004 where: bonds (distance) C4'-P energy: -67.362 bonds (distance) P-C4' energy: -69.000 flat angles C4'-P-C4' energy: -71.470 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -89.854 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: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1102.032403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.032403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.541573 (E_RNA) where: Base-Base interactions energy: -753.579 where: short stacking energy: -305.693 Base-Backbone interact. energy: -0.833 local terms energy: -348.129601 where: bonds (distance) C4'-P energy: -57.595 bonds (distance) P-C4' energy: -68.925 flat angles C4'-P-C4' energy: -71.775 flat angles P-C4'-P energy: -51.848 tors. eta vs tors. theta energy: -97.986 Dist. restrs. and SS energy: 0.509 (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: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1022.907134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.907134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.050989 (E_RNA) where: Base-Base interactions energy: -695.911 where: short stacking energy: -317.073 Base-Backbone interact. energy: 0.104 local terms energy: -328.243673 where: bonds (distance) C4'-P energy: -57.503 bonds (distance) P-C4' energy: -67.213 flat angles C4'-P-C4' energy: -58.960 flat angles P-C4'-P energy: -52.897 tors. eta vs tors. theta energy: -91.670 Dist. restrs. and SS energy: 1.144 (S_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: -993.219662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.219662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.007718 (E_RNA) where: Base-Base interactions energy: -673.126 where: short stacking energy: -308.146 Base-Backbone interact. energy: -0.949 local terms energy: -319.933438 where: bonds (distance) C4'-P energy: -57.876 bonds (distance) P-C4' energy: -62.614 flat angles C4'-P-C4' energy: -68.734 flat angles P-C4'-P energy: -44.105 tors. eta vs tors. theta energy: -86.604 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: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -945.572913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.572913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.841791 (E_RNA) where: Base-Base interactions energy: -636.646 where: short stacking energy: -272.334 Base-Backbone interact. energy: -0.904 local terms energy: -312.291245 where: bonds (distance) C4'-P energy: -62.013 bonds (distance) P-C4' energy: -58.917 flat angles C4'-P-C4' energy: -66.798 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -80.786 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -910.190078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.190078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.930724 (E_RNA) where: Base-Base interactions energy: -630.196 where: short stacking energy: -264.125 Base-Backbone interact. energy: -0.883 local terms energy: -279.851594 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -68.506 flat angles P-C4'-P energy: -40.476 tors. eta vs tors. theta energy: -69.988 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: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -810.678357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.678357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.590321 (E_RNA) where: Base-Base interactions energy: -556.918 where: short stacking energy: -246.108 Base-Backbone interact. energy: 1.504 local terms energy: -259.176624 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -54.974 flat angles C4'-P-C4' energy: -59.759 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -59.558 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -804.504976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.504976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.812519 (E_RNA) where: Base-Base interactions energy: -554.414 where: short stacking energy: -234.279 Base-Backbone interact. energy: 0.222 local terms energy: -252.620273 where: bonds (distance) C4'-P energy: -55.053 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -61.087 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: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -800.048086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.048086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.064258 (E_RNA) where: Base-Base interactions energy: -566.255 where: short stacking energy: -235.595 Base-Backbone interact. energy: -0.829 local terms energy: -233.980821 where: bonds (distance) C4'-P energy: -51.954 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -58.905 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -63.720 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: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -751.684820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.684820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.403022 (E_RNA) where: Base-Base interactions energy: -506.048 where: short stacking energy: -206.735 Base-Backbone interact. energy: 0.166 local terms energy: -246.520401 where: bonds (distance) C4'-P energy: -63.126 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -39.413 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: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1119.595497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.595497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.089877 (E_RNA) where: Base-Base interactions energy: -772.077 where: short stacking energy: -332.006 Base-Backbone interact. energy: -0.849 local terms energy: -347.163658 where: bonds (distance) C4'-P energy: -63.839 bonds (distance) P-C4' energy: -71.952 flat angles C4'-P-C4' energy: -70.357 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -101.410 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1099.811084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.811084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.869055 (E_RNA) where: Base-Base interactions energy: -749.552 where: short stacking energy: -311.049 Base-Backbone interact. energy: -1.295 local terms energy: -350.021984 where: bonds (distance) C4'-P energy: -69.124 bonds (distance) P-C4' energy: -62.183 flat angles C4'-P-C4' energy: -76.087 flat angles P-C4'-P energy: -46.475 tors. eta vs tors. theta energy: -96.152 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: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1025.628169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.628169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.481707 (E_RNA) where: Base-Base interactions energy: -700.199 where: short stacking energy: -321.924 Base-Backbone interact. energy: -0.342 local terms energy: -325.940706 where: bonds (distance) C4'-P energy: -54.021 bonds (distance) P-C4' energy: -67.683 flat angles C4'-P-C4' energy: -69.517 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -99.061 Dist. restrs. and SS energy: 0.854 (S_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: 362 Temperature: 1.050000 Total energy: -978.384818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.384818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.989454 (E_RNA) where: Base-Base interactions energy: -656.731 where: short stacking energy: -280.085 Base-Backbone interact. energy: -0.255 local terms energy: -322.004004 where: bonds (distance) C4'-P energy: -58.499 bonds (distance) P-C4' energy: -67.869 flat angles C4'-P-C4' energy: -70.661 flat angles P-C4'-P energy: -50.945 tors. eta vs tors. theta energy: -74.030 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: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -933.033858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.033858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.737386 (E_RNA) where: Base-Base interactions energy: -623.063 where: short stacking energy: -274.633 Base-Backbone interact. energy: -0.622 local terms energy: -310.052119 where: bonds (distance) C4'-P energy: -58.505 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -68.882 flat angles P-C4'-P energy: -50.334 tors. eta vs tors. theta energy: -75.570 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: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -898.520114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.520114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.155992 (E_RNA) where: Base-Base interactions energy: -596.689 where: short stacking energy: -262.667 Base-Backbone interact. energy: -0.420 local terms energy: -303.047773 where: bonds (distance) C4'-P energy: -62.171 bonds (distance) P-C4' energy: -57.153 flat angles C4'-P-C4' energy: -65.398 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -76.366 Dist. restrs. and SS energy: 1.636 (S_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: 362 Temperature: 1.200000 Total energy: -840.419204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.419204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.863330 (E_RNA) where: Base-Base interactions energy: -564.237 where: short stacking energy: -252.701 Base-Backbone interact. energy: -0.133 local terms energy: -277.492812 where: bonds (distance) C4'-P energy: -58.290 bonds (distance) P-C4' energy: -52.534 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -41.449 tors. eta vs tors. theta energy: -70.630 Dist. restrs. and SS energy: 1.444 (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: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -825.385673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.385673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.975927 (E_RNA) where: Base-Base interactions energy: -556.703 where: short stacking energy: -239.436 Base-Backbone interact. energy: -0.421 local terms energy: -270.851639 where: bonds (distance) C4'-P energy: -57.156 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -74.641 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: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -788.661311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.661311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.131613 (E_RNA) where: Base-Base interactions energy: -524.200 where: short stacking energy: -202.857 Base-Backbone interact. energy: 1.020 local terms energy: -266.951667 where: bonds (distance) C4'-P energy: -54.407 bonds (distance) P-C4' energy: -57.774 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -48.418 tors. eta vs tors. theta energy: -60.640 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: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -745.968245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.968245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.355769 (E_RNA) where: Base-Base interactions energy: -522.618 where: short stacking energy: -210.200 Base-Backbone interact. energy: 0.426 local terms energy: -227.163897 where: bonds (distance) C4'-P energy: -54.589 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 3.388 (S_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: 363 Temperature: 0.900000 Total energy: -1134.293739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.293739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.923133 (E_RNA) where: Base-Base interactions energy: -767.335 where: short stacking energy: -331.057 Base-Backbone interact. energy: -1.761 local terms energy: -365.826584 where: bonds (distance) C4'-P energy: -64.304 bonds (distance) P-C4' energy: -70.743 flat angles C4'-P-C4' energy: -70.983 flat angles P-C4'-P energy: -56.015 tors. eta vs tors. theta energy: -103.782 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: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1090.523452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.523452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.079741 (E_RNA) where: Base-Base interactions energy: -749.398 where: short stacking energy: -310.676 Base-Backbone interact. energy: -0.244 local terms energy: -341.437300 where: bonds (distance) C4'-P energy: -55.756 bonds (distance) P-C4' energy: -65.685 flat angles C4'-P-C4' energy: -73.784 flat angles P-C4'-P energy: -49.948 tors. eta vs tors. theta energy: -96.264 Dist. restrs. and SS energy: 0.556 (S_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: 363 Temperature: 1.000000 Total energy: -1016.102506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.102506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.866367 (E_RNA) where: Base-Base interactions energy: -706.455 where: short stacking energy: -331.128 Base-Backbone interact. energy: -0.917 local terms energy: -309.494301 where: bonds (distance) C4'-P energy: -58.331 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -71.577 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -87.671 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: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -973.294259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.294259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.737911 (E_RNA) where: Base-Base interactions energy: -655.251 where: short stacking energy: -285.856 Base-Backbone interact. energy: 0.423 local terms energy: -319.910031 where: bonds (distance) C4'-P energy: -69.792 bonds (distance) P-C4' energy: -59.831 flat angles C4'-P-C4' energy: -65.363 flat angles P-C4'-P energy: -46.030 tors. eta vs tors. theta energy: -78.893 Dist. restrs. and SS energy: 1.444 (S_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: -936.578803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.578803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.653072 (E_RNA) where: Base-Base interactions energy: -628.422 where: short stacking energy: -287.149 Base-Backbone interact. energy: -2.380 local terms energy: -306.851631 where: bonds (distance) C4'-P energy: -53.943 bonds (distance) P-C4' energy: -66.680 flat angles C4'-P-C4' energy: -68.930 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -77.728 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: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -890.333351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.333351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.597013 (E_RNA) where: Base-Base interactions energy: -604.787 where: short stacking energy: -256.650 Base-Backbone interact. energy: -0.273 local terms energy: -285.536177 where: bonds (distance) C4'-P energy: -57.980 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -63.893 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -69.656 Dist. restrs. and SS energy: 0.264 (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: 363 Temperature: 1.200000 Total energy: -850.079575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.079575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.178331 (E_RNA) where: Base-Base interactions energy: -565.948 where: short stacking energy: -256.707 Base-Backbone interact. energy: 1.751 local terms energy: -286.981462 where: bonds (distance) C4'-P energy: -59.447 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -59.844 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -82.411 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: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -825.205566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.205566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.631622 (E_RNA) where: Base-Base interactions energy: -560.854 where: short stacking energy: -233.164 Base-Backbone interact. energy: -0.684 local terms energy: -267.093590 where: bonds (distance) C4'-P energy: -51.736 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -67.577 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -61.771 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -780.285148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.285148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.971255 (E_RNA) where: Base-Base interactions energy: -528.209 where: short stacking energy: -206.978 Base-Backbone interact. energy: 0.506 local terms energy: -253.267602 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -58.442 flat angles C4'-P-C4' energy: -59.679 flat angles P-C4'-P energy: -39.232 tors. eta vs tors. theta energy: -54.114 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: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -782.811190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.811190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.960437 (E_RNA) where: Base-Base interactions energy: -534.053 where: short stacking energy: -211.860 Base-Backbone interact. energy: -0.641 local terms energy: -249.266466 where: bonds (distance) C4'-P energy: -63.961 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -56.123 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -49.553 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: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1104.672350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.672350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.825383 (E_RNA) where: Base-Base interactions energy: -756.138 where: short stacking energy: -324.893 Base-Backbone interact. energy: -0.278 local terms energy: -349.409861 where: bonds (distance) C4'-P energy: -63.515 bonds (distance) P-C4' energy: -66.203 flat angles C4'-P-C4' energy: -73.894 flat angles P-C4'-P energy: -55.805 tors. eta vs tors. theta energy: -89.992 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: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1086.701981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.701981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.802426 (E_RNA) where: Base-Base interactions energy: -740.047 where: short stacking energy: -301.850 Base-Backbone interact. energy: -1.320 local terms energy: -346.435439 where: bonds (distance) C4'-P energy: -65.044 bonds (distance) P-C4' energy: -68.392 flat angles C4'-P-C4' energy: -67.343 flat angles P-C4'-P energy: -51.201 tors. eta vs tors. theta energy: -94.455 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: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1041.420940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.420940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.004546 (E_RNA) where: Base-Base interactions energy: -695.658 where: short stacking energy: -319.986 Base-Backbone interact. energy: -1.308 local terms energy: -345.038376 where: bonds (distance) C4'-P energy: -60.604 bonds (distance) P-C4' energy: -58.925 flat angles C4'-P-C4' energy: -76.339 flat angles P-C4'-P energy: -56.843 tors. eta vs tors. theta energy: -92.328 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: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -998.960438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.960438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.688338 (E_RNA) where: Base-Base interactions energy: -671.351 where: short stacking energy: -302.201 Base-Backbone interact. energy: -1.541 local terms energy: -326.796703 where: bonds (distance) C4'-P energy: -64.929 bonds (distance) P-C4' energy: -61.246 flat angles C4'-P-C4' energy: -68.020 flat angles P-C4'-P energy: -47.216 tors. eta vs tors. theta energy: -85.386 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: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -931.267931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.267931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.083020 (E_RNA) where: Base-Base interactions energy: -635.807 where: short stacking energy: -289.864 Base-Backbone interact. energy: 2.004 local terms energy: -298.279802 where: bonds (distance) C4'-P energy: -60.155 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -66.032 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -79.719 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: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -900.668837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.668837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.210054 (E_RNA) where: Base-Base interactions energy: -619.217 where: short stacking energy: -269.859 Base-Backbone interact. energy: -0.470 local terms energy: -281.522837 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -56.444 flat angles C4'-P-C4' energy: -63.719 flat angles P-C4'-P energy: -38.803 tors. eta vs tors. theta energy: -77.558 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: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -873.341380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.341380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.101816 (E_RNA) where: Base-Base interactions energy: -596.144 where: short stacking energy: -259.860 Base-Backbone interact. energy: -0.239 local terms energy: -280.719046 where: bonds (distance) C4'-P energy: -59.099 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -47.414 tors. eta vs tors. theta energy: -72.999 Dist. restrs. and SS energy: 3.760 (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: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -845.330638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.330638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.456103 (E_RNA) where: Base-Base interactions energy: -562.952 where: short stacking energy: -258.598 Base-Backbone interact. energy: -0.870 local terms energy: -282.634886 where: bonds (distance) C4'-P energy: -59.028 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -62.473 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -71.278 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -804.564778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.564778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.518200 (E_RNA) where: Base-Base interactions energy: -549.681 where: short stacking energy: -227.403 Base-Backbone interact. energy: -0.421 local terms energy: -257.416227 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -56.685 flat angles C4'-P-C4' energy: -60.579 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -58.585 Dist. restrs. and SS energy: 2.953 (S_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: 364 Temperature: 1.350000 Total energy: -774.082501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.082501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.290737 (E_RNA) where: Base-Base interactions energy: -514.750 where: short stacking energy: -221.457 Base-Backbone interact. energy: -1.456 local terms energy: -259.084287 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -58.291 flat angles C4'-P-C4' energy: -63.437 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -53.155 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: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1098.697822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.697822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.587042 (E_RNA) where: Base-Base interactions energy: -773.681 where: short stacking energy: -334.054 Base-Backbone interact. energy: -1.583 local terms energy: -324.323413 where: bonds (distance) C4'-P energy: -58.097 bonds (distance) P-C4' energy: -71.092 flat angles C4'-P-C4' energy: -66.133 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -91.788 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: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1092.974189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.974189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.623894 (E_RNA) where: Base-Base interactions energy: -752.748 where: short stacking energy: -329.064 Base-Backbone interact. energy: -0.634 local terms energy: -340.241685 where: bonds (distance) C4'-P energy: -64.365 bonds (distance) P-C4' energy: -60.276 flat angles C4'-P-C4' energy: -73.602 flat angles P-C4'-P energy: -46.479 tors. eta vs tors. theta energy: -95.520 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: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1004.140089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.140089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.393492 (E_RNA) where: Base-Base interactions energy: -672.828 where: short stacking energy: -307.001 Base-Backbone interact. energy: -1.525 local terms energy: -331.040092 where: bonds (distance) C4'-P energy: -62.968 bonds (distance) P-C4' energy: -56.860 flat angles C4'-P-C4' energy: -68.487 flat angles P-C4'-P energy: -47.610 tors. eta vs tors. theta energy: -95.116 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: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -996.907234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.907234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.037554 (E_RNA) where: Base-Base interactions energy: -687.107 where: short stacking energy: -308.209 Base-Backbone interact. energy: -0.875 local terms energy: -309.055531 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -62.905 flat angles C4'-P-C4' energy: -68.442 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -79.750 Dist. restrs. and SS energy: 0.130 (S_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: 365 Temperature: 1.100000 Total energy: -919.801060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.801060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.679180 (E_RNA) where: Base-Base interactions energy: -640.495 where: short stacking energy: -268.782 Base-Backbone interact. energy: -0.860 local terms energy: -279.324847 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -48.524 tors. eta vs tors. theta energy: -73.763 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: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -870.540757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.540757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.096318 (E_RNA) where: Base-Base interactions energy: -577.957 where: short stacking energy: -251.956 Base-Backbone interact. energy: -0.191 local terms energy: -294.948852 where: bonds (distance) C4'-P energy: -53.034 bonds (distance) P-C4' energy: -57.830 flat angles C4'-P-C4' energy: -63.619 flat angles P-C4'-P energy: -51.997 tors. eta vs tors. theta energy: -68.469 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: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -916.939661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.939661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.637828 (E_RNA) where: Base-Base interactions energy: -623.093 where: short stacking energy: -259.747 Base-Backbone interact. energy: 1.409 local terms energy: -296.954327 where: bonds (distance) C4'-P energy: -57.502 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -63.461 flat angles P-C4'-P energy: -45.862 tors. eta vs tors. theta energy: -78.586 Dist. restrs. and SS energy: 1.698 (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: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -831.370056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.370056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.845873 (E_RNA) where: Base-Base interactions energy: -558.261 where: short stacking energy: -244.228 Base-Backbone interact. energy: -2.368 local terms energy: -272.216702 where: bonds (distance) C4'-P energy: -54.668 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -69.294 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -62.356 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: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -803.089451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.089451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.463995 (E_RNA) where: Base-Base interactions energy: -553.588 where: short stacking energy: -231.138 Base-Backbone interact. energy: -1.052 local terms energy: -248.824599 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -65.322 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -54.580 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: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -772.507443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.507443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.553409 (E_RNA) where: Base-Base interactions energy: -525.928 where: short stacking energy: -221.094 Base-Backbone interact. energy: -1.417 local terms energy: -246.208465 where: bonds (distance) C4'-P energy: -56.768 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -66.241 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -62.045 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: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1102.810169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.810169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.932757 (E_RNA) where: Base-Base interactions energy: -768.651 where: short stacking energy: -341.278 Base-Backbone interact. energy: -1.204 local terms energy: -334.077731 where: bonds (distance) C4'-P energy: -61.595 bonds (distance) P-C4' energy: -61.640 flat angles C4'-P-C4' energy: -75.984 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -97.476 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: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1057.920559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.920559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.254692 (E_RNA) where: Base-Base interactions energy: -722.275 where: short stacking energy: -320.516 Base-Backbone interact. energy: -0.653 local terms energy: -335.326961 where: bonds (distance) C4'-P energy: -69.099 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -68.428 flat angles P-C4'-P energy: -49.996 tors. eta vs tors. theta energy: -94.817 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: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -990.417931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.417931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.315042 (E_RNA) where: Base-Base interactions energy: -673.722 where: short stacking energy: -298.180 Base-Backbone interact. energy: -1.923 local terms energy: -315.670436 where: bonds (distance) C4'-P energy: -48.456 bonds (distance) P-C4' energy: -59.083 flat angles C4'-P-C4' energy: -70.623 flat angles P-C4'-P energy: -52.766 tors. eta vs tors. theta energy: -84.742 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: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -973.489966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.489966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.390731 (E_RNA) where: Base-Base interactions energy: -653.964 where: short stacking energy: -272.553 Base-Backbone interact. energy: -2.265 local terms energy: -318.160978 where: bonds (distance) C4'-P energy: -54.630 bonds (distance) P-C4' energy: -67.124 flat angles C4'-P-C4' energy: -68.184 flat angles P-C4'-P energy: -47.544 tors. eta vs tors. theta energy: -80.678 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: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -910.407178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.407178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.125769 (E_RNA) where: Base-Base interactions energy: -599.994 where: short stacking energy: -289.252 Base-Backbone interact. energy: -0.270 local terms energy: -310.861249 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -59.758 flat angles C4'-P-C4' energy: -73.526 flat angles P-C4'-P energy: -46.416 tors. eta vs tors. theta energy: -81.247 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: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -910.616298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.616298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.418426 (E_RNA) where: Base-Base interactions energy: -617.751 where: short stacking energy: -253.620 Base-Backbone interact. energy: -1.216 local terms energy: -292.451890 where: bonds (distance) C4'-P energy: -57.233 bonds (distance) P-C4' energy: -56.758 flat angles C4'-P-C4' energy: -60.366 flat angles P-C4'-P energy: -44.066 tors. eta vs tors. theta energy: -74.028 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: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -864.934337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.934337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.456027 (E_RNA) where: Base-Base interactions energy: -584.030 where: short stacking energy: -237.987 Base-Backbone interact. energy: -1.354 local terms energy: -280.072121 where: bonds (distance) C4'-P energy: -64.675 bonds (distance) P-C4' energy: -66.001 flat angles C4'-P-C4' energy: -65.167 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -57.473 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: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -830.919387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.919387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.339886 (E_RNA) where: Base-Base interactions energy: -549.724 where: short stacking energy: -230.230 Base-Backbone interact. energy: -1.006 local terms energy: -280.609655 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -64.757 flat angles C4'-P-C4' energy: -61.182 flat angles P-C4'-P energy: -45.109 tors. eta vs tors. theta energy: -65.892 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: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -828.206360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.206360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.605013 (E_RNA) where: Base-Base interactions energy: -563.138 where: short stacking energy: -235.869 Base-Backbone interact. energy: -0.091 local terms energy: -266.375576 where: bonds (distance) C4'-P energy: -54.884 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -59.663 flat angles P-C4'-P energy: -41.135 tors. eta vs tors. theta energy: -64.606 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: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -778.273094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.273094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.552346 (E_RNA) where: Base-Base interactions energy: -545.873 where: short stacking energy: -230.941 Base-Backbone interact. energy: -1.025 local terms energy: -232.654646 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -57.267 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -52.753 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: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1127.046107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.046107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.225802 (E_RNA) where: Base-Base interactions energy: -779.377 where: short stacking energy: -331.802 Base-Backbone interact. energy: -1.695 local terms energy: -346.153760 where: bonds (distance) C4'-P energy: -65.822 bonds (distance) P-C4' energy: -62.074 flat angles C4'-P-C4' energy: -68.970 flat angles P-C4'-P energy: -52.612 tors. eta vs tors. theta energy: -96.675 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: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1080.283658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.283658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.980491 (E_RNA) where: Base-Base interactions energy: -747.595 where: short stacking energy: -333.845 Base-Backbone interact. energy: -1.589 local terms energy: -331.796759 where: bonds (distance) C4'-P energy: -61.506 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -71.859 flat angles P-C4'-P energy: -44.756 tors. eta vs tors. theta energy: -97.712 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: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1019.307940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.307940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.162983 (E_RNA) where: Base-Base interactions energy: -692.444 where: short stacking energy: -309.118 Base-Backbone interact. energy: -0.933 local terms energy: -326.786231 where: bonds (distance) C4'-P energy: -67.068 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -77.652 flat angles P-C4'-P energy: -44.018 tors. eta vs tors. theta energy: -85.565 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: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -942.463592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.463592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.737597 (E_RNA) where: Base-Base interactions energy: -634.657 where: short stacking energy: -277.128 Base-Backbone interact. energy: -0.818 local terms energy: -307.262912 where: bonds (distance) C4'-P energy: -57.956 bonds (distance) P-C4' energy: -66.110 flat angles C4'-P-C4' energy: -66.147 flat angles P-C4'-P energy: -38.639 tors. eta vs tors. theta energy: -78.411 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: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -924.617329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.617329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.466858 (E_RNA) where: Base-Base interactions energy: -631.671 where: short stacking energy: -280.330 Base-Backbone interact. energy: -0.808 local terms energy: -292.988089 where: bonds (distance) C4'-P energy: -60.080 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -66.192 flat angles P-C4'-P energy: -39.199 tors. eta vs tors. theta energy: -74.912 Dist. restrs. and SS energy: 0.850 (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: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -903.455169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.455169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.423548 (E_RNA) where: Base-Base interactions energy: -607.977 where: short stacking energy: -261.956 Base-Backbone interact. energy: -0.676 local terms energy: -295.770204 where: bonds (distance) C4'-P energy: -56.327 bonds (distance) P-C4' energy: -56.664 flat angles C4'-P-C4' energy: -59.524 flat angles P-C4'-P energy: -45.899 tors. eta vs tors. theta energy: -77.356 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: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -829.029444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.029444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.096276 (E_RNA) where: Base-Base interactions energy: -556.308 where: short stacking energy: -242.221 Base-Backbone interact. energy: 1.585 local terms energy: -276.373034 where: bonds (distance) C4'-P energy: -64.026 bonds (distance) P-C4' energy: -58.768 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -57.918 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. 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: -836.090348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.090348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.929638 (E_RNA) where: Base-Base interactions energy: -563.726 where: short stacking energy: -225.031 Base-Backbone interact. energy: 2.055 local terms energy: -275.258353 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -64.806 flat angles C4'-P-C4' energy: -64.572 flat angles P-C4'-P energy: -44.940 tors. eta vs tors. theta energy: -57.524 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: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -817.219189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.219189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.558780 (E_RNA) where: Base-Base interactions energy: -547.266 where: short stacking energy: -238.907 Base-Backbone interact. energy: -2.146 local terms energy: -269.146978 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -62.798 flat angles P-C4'-P energy: -42.243 tors. eta vs tors. theta energy: -63.098 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: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -755.667175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.667175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.120281 (E_RNA) where: Base-Base interactions energy: -522.299 where: short stacking energy: -226.259 Base-Backbone interact. energy: -0.826 local terms energy: -233.995335 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -53.980 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -48.259 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: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1125.349349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.349349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.955723 (E_RNA) where: Base-Base interactions energy: -776.496 where: short stacking energy: -342.740 Base-Backbone interact. energy: 0.726 local terms energy: -350.185201 where: bonds (distance) C4'-P energy: -65.928 bonds (distance) P-C4' energy: -69.003 flat angles C4'-P-C4' energy: -73.225 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -101.945 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: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1101.824778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.824778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.221802 (E_RNA) where: Base-Base interactions energy: -747.487 where: short stacking energy: -333.514 Base-Backbone interact. energy: -1.063 local terms energy: -353.671811 where: bonds (distance) C4'-P energy: -64.593 bonds (distance) P-C4' energy: -68.185 flat angles C4'-P-C4' energy: -69.090 flat angles P-C4'-P energy: -45.774 tors. eta vs tors. theta energy: -106.029 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: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -953.407485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.407485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.702732 (E_RNA) where: Base-Base interactions energy: -633.637 where: short stacking energy: -293.978 Base-Backbone interact. energy: -2.354 local terms energy: -317.712117 where: bonds (distance) C4'-P energy: -69.074 bonds (distance) P-C4' energy: -64.802 flat angles C4'-P-C4' energy: -64.785 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -82.981 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: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -988.035653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.035653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.808164 (E_RNA) where: Base-Base interactions energy: -675.880 where: short stacking energy: -295.754 Base-Backbone interact. energy: -0.900 local terms energy: -312.027725 where: bonds (distance) C4'-P energy: -61.155 bonds (distance) P-C4' energy: -59.952 flat angles C4'-P-C4' energy: -69.325 flat angles P-C4'-P energy: -44.277 tors. eta vs tors. theta energy: -77.318 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: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -944.967373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.967373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.133376 (E_RNA) where: Base-Base interactions energy: -654.326 where: short stacking energy: -289.574 Base-Backbone interact. energy: 0.663 local terms energy: -292.470543 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -64.616 flat angles P-C4'-P energy: -48.193 tors. eta vs tors. theta energy: -80.093 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: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -907.703044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.703044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.378005 (E_RNA) where: Base-Base interactions energy: -620.975 where: short stacking energy: -272.341 Base-Backbone interact. energy: -0.278 local terms energy: -288.124348 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -65.715 flat angles C4'-P-C4' energy: -62.535 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -73.142 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: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -837.125941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.125941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.758913 (E_RNA) where: Base-Base interactions energy: -572.954 where: short stacking energy: -253.213 Base-Backbone interact. energy: -1.384 local terms energy: -263.420763 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -63.869 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -70.043 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: 368 Temperature: 1.250000 Total energy: -835.650838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.650838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.706949 (E_RNA) where: Base-Base interactions energy: -553.901 where: short stacking energy: -226.230 Base-Backbone interact. energy: -1.841 local terms energy: -281.964591 where: bonds (distance) C4'-P energy: -63.710 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -63.378 flat angles P-C4'-P energy: -47.680 tors. eta vs tors. theta energy: -61.489 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: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -825.431694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.431694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.568457 (E_RNA) where: Base-Base interactions energy: -568.067 where: short stacking energy: -238.010 Base-Backbone interact. energy: -0.344 local terms energy: -258.158065 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -55.554 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -66.253 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: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -749.290424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.290424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.669692 (E_RNA) where: Base-Base interactions energy: -499.845 where: short stacking energy: -193.963 Base-Backbone interact. energy: -1.005 local terms energy: -249.820312 where: bonds (distance) C4'-P energy: -65.054 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -64.961 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -48.811 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: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1125.014125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.014125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.531771 (E_RNA) where: Base-Base interactions energy: -770.571 where: short stacking energy: -343.188 Base-Backbone interact. energy: -2.686 local terms energy: -352.274725 where: bonds (distance) C4'-P energy: -63.040 bonds (distance) P-C4' energy: -64.988 flat angles C4'-P-C4' energy: -69.289 flat angles P-C4'-P energy: -52.940 tors. eta vs tors. theta energy: -102.017 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: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1091.461405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.461405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.918219 (E_RNA) where: Base-Base interactions energy: -757.846 where: short stacking energy: -326.473 Base-Backbone interact. energy: 0.137 local terms energy: -334.208932 where: bonds (distance) C4'-P energy: -59.670 bonds (distance) P-C4' energy: -54.346 flat angles C4'-P-C4' energy: -73.092 flat angles P-C4'-P energy: -47.635 tors. eta vs tors. theta energy: -99.466 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: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1034.142071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.142071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.833487 (E_RNA) where: Base-Base interactions energy: -708.593 where: short stacking energy: -329.290 Base-Backbone interact. energy: -0.187 local terms energy: -326.053673 where: bonds (distance) C4'-P energy: -55.972 bonds (distance) P-C4' energy: -62.789 flat angles C4'-P-C4' energy: -68.565 flat angles P-C4'-P energy: -42.764 tors. eta vs tors. theta energy: -95.964 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: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -953.681295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.681295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.026666 (E_RNA) where: Base-Base interactions energy: -649.211 where: short stacking energy: -293.130 Base-Backbone interact. energy: -1.698 local terms energy: -303.117423 where: bonds (distance) C4'-P energy: -61.036 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -67.674 flat angles P-C4'-P energy: -47.065 tors. eta vs tors. theta energy: -73.279 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: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -944.047504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.047504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.815040 (E_RNA) where: Base-Base interactions energy: -631.803 where: short stacking energy: -275.798 Base-Backbone interact. energy: -1.545 local terms energy: -311.467295 where: bonds (distance) C4'-P energy: -64.797 bonds (distance) P-C4' energy: -66.606 flat angles C4'-P-C4' energy: -63.397 flat angles P-C4'-P energy: -44.258 tors. eta vs tors. theta energy: -72.409 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: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -898.865384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.865384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.263771 (E_RNA) where: Base-Base interactions energy: -594.988 where: short stacking energy: -262.565 Base-Backbone interact. energy: 3.211 local terms energy: -308.485847 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -73.682 flat angles C4'-P-C4' energy: -68.311 flat angles P-C4'-P energy: -47.014 tors. eta vs tors. theta energy: -74.767 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: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -873.354496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.354496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.188492 (E_RNA) where: Base-Base interactions energy: -578.400 where: short stacking energy: -256.464 Base-Backbone interact. energy: -0.621 local terms energy: -295.167174 where: bonds (distance) C4'-P energy: -53.293 bonds (distance) P-C4' energy: -57.645 flat angles C4'-P-C4' energy: -71.689 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -68.923 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: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -862.217719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.217719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.825969 (E_RNA) where: Base-Base interactions energy: -604.248 where: short stacking energy: -233.833 Base-Backbone interact. energy: 0.179 local terms energy: -258.756376 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -62.528 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -67.944 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: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -805.318035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.318035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.847632 (E_RNA) where: Base-Base interactions energy: -534.799 where: short stacking energy: -218.399 Base-Backbone interact. energy: 0.160 local terms energy: -272.209079 where: bonds (distance) C4'-P energy: -58.471 bonds (distance) P-C4' energy: -63.156 flat angles C4'-P-C4' energy: -61.136 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -57.359 Dist. restrs. and SS energy: 1.530 (S_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: 369 Temperature: 1.350000 Total energy: -756.606411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.606411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.882493 (E_RNA) where: Base-Base interactions energy: -530.765 where: short stacking energy: -228.451 Base-Backbone interact. energy: -1.888 local terms energy: -225.229577 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -52.223 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: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1139.441551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.441551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.319179 (E_RNA) where: Base-Base interactions energy: -783.230 where: short stacking energy: -338.762 Base-Backbone interact. energy: -1.090 local terms energy: -355.999385 where: bonds (distance) C4'-P energy: -57.969 bonds (distance) P-C4' energy: -65.257 flat angles C4'-P-C4' energy: -76.209 flat angles P-C4'-P energy: -51.728 tors. eta vs tors. theta energy: -104.836 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: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1089.538616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.538616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.857212 (E_RNA) where: Base-Base interactions energy: -735.398 where: short stacking energy: -326.766 Base-Backbone interact. energy: 2.152 local terms energy: -356.610948 where: bonds (distance) C4'-P energy: -64.041 bonds (distance) P-C4' energy: -59.841 flat angles C4'-P-C4' energy: -78.229 flat angles P-C4'-P energy: -49.925 tors. eta vs tors. theta energy: -104.575 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: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1027.249071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.249071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.748757 (E_RNA) where: Base-Base interactions energy: -683.907 where: short stacking energy: -314.426 Base-Backbone interact. energy: -3.540 local terms energy: -340.301596 where: bonds (distance) C4'-P energy: -71.647 bonds (distance) P-C4' energy: -59.599 flat angles C4'-P-C4' energy: -70.230 flat angles P-C4'-P energy: -46.938 tors. eta vs tors. theta energy: -91.888 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: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -975.754169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.754169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.751018 (E_RNA) where: Base-Base interactions energy: -662.795 where: short stacking energy: -306.091 Base-Backbone interact. energy: -0.515 local terms energy: -314.440576 where: bonds (distance) C4'-P energy: -64.812 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -65.214 flat angles P-C4'-P energy: -41.608 tors. eta vs tors. theta energy: -87.004 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: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -928.579531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.579531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.094925 (E_RNA) where: Base-Base interactions energy: -632.998 where: short stacking energy: -281.404 Base-Backbone interact. energy: -0.661 local terms energy: -299.435554 where: bonds (distance) C4'-P energy: -57.768 bonds (distance) P-C4' energy: -61.671 flat angles C4'-P-C4' energy: -63.260 flat angles P-C4'-P energy: -43.621 tors. eta vs tors. theta energy: -73.115 Dist. restrs. and SS energy: 4.515 (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: 370 Temperature: 1.150000 Total energy: -919.935322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.935322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.119059 (E_RNA) where: Base-Base interactions energy: -641.388 where: short stacking energy: -287.452 Base-Backbone interact. energy: 1.726 local terms energy: -280.457435 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -63.019 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -84.381 Dist. restrs. and SS energy: 0.184 (S_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: 370 Temperature: 1.200000 Total energy: -825.722862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.722862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.949019 (E_RNA) where: Base-Base interactions energy: -554.791 where: short stacking energy: -238.287 Base-Backbone interact. energy: -0.814 local terms energy: -271.343963 where: bonds (distance) C4'-P energy: -61.429 bonds (distance) P-C4' energy: -52.714 flat angles C4'-P-C4' energy: -59.676 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -57.740 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: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -828.570043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.570043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.278092 (E_RNA) where: Base-Base interactions energy: -544.712 where: short stacking energy: -223.260 Base-Backbone interact. energy: -1.236 local terms energy: -283.330208 where: bonds (distance) C4'-P energy: -62.586 bonds (distance) P-C4' energy: -63.491 flat angles C4'-P-C4' energy: -59.860 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -56.268 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: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -802.339191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.339191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.160115 (E_RNA) where: Base-Base interactions energy: -557.924 where: short stacking energy: -235.584 Base-Backbone interact. energy: -0.005 local terms energy: -246.230908 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -53.755 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -58.717 Dist. restrs. and SS energy: 1.821 (S_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: 370 Temperature: 1.350000 Total energy: -783.765500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.765500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.860165 (E_RNA) where: Base-Base interactions energy: -526.956 where: short stacking energy: -219.239 Base-Backbone interact. energy: -0.083 local terms energy: -257.821049 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -62.663 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -61.455 Dist. restrs. and SS energy: 1.095 (S_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: 371 Temperature: 0.900000 Total energy: -1122.725042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.725042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.543286 (E_RNA) where: Base-Base interactions energy: -750.675 where: short stacking energy: -333.438 Base-Backbone interact. energy: -4.161 local terms energy: -368.707723 where: bonds (distance) C4'-P energy: -69.847 bonds (distance) P-C4' energy: -69.099 flat angles C4'-P-C4' energy: -77.655 flat angles P-C4'-P energy: -52.457 tors. eta vs tors. theta energy: -99.650 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: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1053.595819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.595819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.014593 (E_RNA) where: Base-Base interactions energy: -703.999 where: short stacking energy: -307.650 Base-Backbone interact. energy: -1.702 local terms energy: -348.313594 where: bonds (distance) C4'-P energy: -67.983 bonds (distance) P-C4' energy: -70.274 flat angles C4'-P-C4' energy: -71.734 flat angles P-C4'-P energy: -50.864 tors. eta vs tors. theta energy: -87.459 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: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1069.970412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.970412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.535739 (E_RNA) where: Base-Base interactions energy: -737.227 where: short stacking energy: -320.826 Base-Backbone interact. energy: -0.789 local terms energy: -332.519469 where: bonds (distance) C4'-P energy: -58.234 bonds (distance) P-C4' energy: -64.220 flat angles C4'-P-C4' energy: -69.818 flat angles P-C4'-P energy: -49.476 tors. eta vs tors. theta energy: -90.772 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: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -964.563440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.563440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.360704 (E_RNA) where: Base-Base interactions energy: -655.238 where: short stacking energy: -273.159 Base-Backbone interact. energy: -1.035 local terms energy: -312.087636 where: bonds (distance) C4'-P energy: -61.912 bonds (distance) P-C4' energy: -63.556 flat angles C4'-P-C4' energy: -69.983 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -78.508 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -922.883746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.883746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.391216 (E_RNA) where: Base-Base interactions energy: -618.650 where: short stacking energy: -271.633 Base-Backbone interact. energy: -0.549 local terms energy: -305.192175 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -67.028 flat angles C4'-P-C4' energy: -68.734 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -82.252 Dist. restrs. and SS energy: 1.507 (S_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: -871.192290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.192290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.327734 (E_RNA) where: Base-Base interactions energy: -601.919 where: short stacking energy: -245.479 Base-Backbone interact. energy: -0.560 local terms energy: -270.849248 where: bonds (distance) C4'-P energy: -55.981 bonds (distance) P-C4' energy: -65.626 flat angles C4'-P-C4' energy: -55.379 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -55.065 Dist. restrs. and SS energy: 2.135 (S_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: 371 Temperature: 1.200000 Total energy: -852.788543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.788543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.261119 (E_RNA) where: Base-Base interactions energy: -582.842 where: short stacking energy: -252.330 Base-Backbone interact. energy: -0.396 local terms energy: -270.023678 where: bonds (distance) C4'-P energy: -54.985 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -59.230 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -70.424 Dist. restrs. and SS energy: 0.473 (S_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: 371 Temperature: 1.250000 Total energy: -827.597905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.597905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.347496 (E_RNA) where: Base-Base interactions energy: -581.290 where: short stacking energy: -234.740 Base-Backbone interact. energy: 1.130 local terms energy: -248.186747 where: bonds (distance) C4'-P energy: -56.504 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -52.677 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: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -795.900872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.900872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.568584 (E_RNA) where: Base-Base interactions energy: -521.608 where: short stacking energy: -217.593 Base-Backbone interact. energy: -1.372 local terms energy: -273.589094 where: bonds (distance) C4'-P energy: -59.966 bonds (distance) P-C4' energy: -62.704 flat angles C4'-P-C4' energy: -63.350 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.668 (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: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -743.746914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.746914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.637906 (E_RNA) where: Base-Base interactions energy: -495.579 where: short stacking energy: -203.813 Base-Backbone interact. energy: 3.248 local terms energy: -253.307220 where: bonds (distance) C4'-P energy: -52.744 bonds (distance) P-C4' energy: -62.830 flat angles C4'-P-C4' energy: -64.003 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 1.891 (S_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: 372 Temperature: 0.900000 Total energy: -1096.906853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.906853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.099272 (E_RNA) where: Base-Base interactions energy: -755.678 where: short stacking energy: -328.159 Base-Backbone interact. energy: -1.620 local terms energy: -340.800500 where: bonds (distance) C4'-P energy: -63.888 bonds (distance) P-C4' energy: -66.883 flat angles C4'-P-C4' energy: -71.799 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -95.643 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: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1062.963064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.963064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.715027 (E_RNA) where: Base-Base interactions energy: -723.422 where: short stacking energy: -322.227 Base-Backbone interact. energy: -1.166 local terms energy: -339.126803 where: bonds (distance) C4'-P energy: -59.760 bonds (distance) P-C4' energy: -65.975 flat angles C4'-P-C4' energy: -73.756 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -95.663 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: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -984.436652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.436652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.851058 (E_RNA) where: Base-Base interactions energy: -674.418 where: short stacking energy: -282.829 Base-Backbone interact. energy: -0.138 local terms energy: -315.295442 where: bonds (distance) C4'-P energy: -57.233 bonds (distance) P-C4' energy: -63.178 flat angles C4'-P-C4' energy: -66.879 flat angles P-C4'-P energy: -44.490 tors. eta vs tors. theta energy: -83.515 Dist. restrs. and SS energy: 5.414 (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: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1041.894218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.894218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.016130 (E_RNA) where: Base-Base interactions energy: -712.066 where: short stacking energy: -313.140 Base-Backbone interact. energy: -2.279 local terms energy: -328.671153 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -59.427 flat angles C4'-P-C4' energy: -73.221 flat angles P-C4'-P energy: -46.704 tors. eta vs tors. theta energy: -95.962 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: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -914.045330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.045330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.960896 (E_RNA) where: Base-Base interactions energy: -614.758 where: short stacking energy: -256.737 Base-Backbone interact. energy: 0.201 local terms energy: -300.403736 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -67.333 flat angles C4'-P-C4' energy: -63.691 flat angles P-C4'-P energy: -54.922 tors. eta vs tors. theta energy: -65.892 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: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -885.347607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.347607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.988514 (E_RNA) where: Base-Base interactions energy: -613.703 where: short stacking energy: -245.640 Base-Backbone interact. energy: -1.238 local terms energy: -272.047311 where: bonds (distance) C4'-P energy: -61.353 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -55.657 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -72.523 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: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -875.998486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.998486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.639273 (E_RNA) where: Base-Base interactions energy: -594.058 where: short stacking energy: -256.275 Base-Backbone interact. energy: 2.256 local terms energy: -284.838140 where: bonds (distance) C4'-P energy: -59.452 bonds (distance) P-C4' energy: -58.862 flat angles C4'-P-C4' energy: -57.464 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -64.977 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: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -829.762971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.762971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.870530 (E_RNA) where: Base-Base interactions energy: -570.525 where: short stacking energy: -236.063 Base-Backbone interact. energy: -0.073 local terms energy: -260.272545 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -62.243 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -64.599 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: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -764.124833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.124833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.947341 (E_RNA) where: Base-Base interactions energy: -520.177 where: short stacking energy: -223.121 Base-Backbone interact. energy: -1.228 local terms energy: -244.542397 where: bonds (distance) C4'-P energy: -58.899 bonds (distance) P-C4' energy: -55.250 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. 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: -768.274912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.274912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.962883 (E_RNA) where: Base-Base interactions energy: -521.655 where: short stacking energy: -214.179 Base-Backbone interact. energy: -0.427 local terms energy: -246.880687 where: bonds (distance) C4'-P energy: -51.221 bonds (distance) P-C4' energy: -55.935 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -54.398 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: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1121.898875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.898875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.066111 (E_RNA) where: Base-Base interactions energy: -769.177 where: short stacking energy: -336.261 Base-Backbone interact. energy: -0.593 local terms energy: -353.295739 where: bonds (distance) C4'-P energy: -60.317 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -70.152 flat angles P-C4'-P energy: -55.894 tors. eta vs tors. theta energy: -97.149 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: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1090.362329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.362329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.692682 (E_RNA) where: Base-Base interactions energy: -751.229 where: short stacking energy: -345.821 Base-Backbone interact. energy: -0.723 local terms energy: -338.739981 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -63.536 flat angles C4'-P-C4' energy: -68.526 flat angles P-C4'-P energy: -46.416 tors. eta vs tors. theta energy: -102.005 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: 373 Temperature: 1.000000 Total energy: -1017.477203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.477203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.916719 (E_RNA) where: Base-Base interactions energy: -694.940 where: short stacking energy: -308.586 Base-Backbone interact. energy: -1.098 local terms energy: -326.879502 where: bonds (distance) C4'-P energy: -61.203 bonds (distance) P-C4' energy: -62.451 flat angles C4'-P-C4' energy: -61.969 flat angles P-C4'-P energy: -56.397 tors. eta vs tors. theta energy: -84.859 Dist. restrs. and SS energy: 5.440 (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: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1020.873574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.873574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.392986 (E_RNA) where: Base-Base interactions energy: -690.546 where: short stacking energy: -305.707 Base-Backbone interact. energy: -1.098 local terms energy: -329.748737 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -63.186 flat angles C4'-P-C4' energy: -72.400 flat angles P-C4'-P energy: -54.833 tors. eta vs tors. theta energy: -89.709 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: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -926.354902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.354902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.325070 (E_RNA) where: Base-Base interactions energy: -628.464 where: short stacking energy: -266.982 Base-Backbone interact. energy: -0.450 local terms energy: -298.410601 where: bonds (distance) C4'-P energy: -59.388 bonds (distance) P-C4' energy: -61.569 flat angles C4'-P-C4' energy: -58.973 flat angles P-C4'-P energy: -44.467 tors. eta vs tors. theta energy: -74.014 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: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -877.888553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.888553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.912861 (E_RNA) where: Base-Base interactions energy: -588.890 where: short stacking energy: -272.152 Base-Backbone interact. energy: -1.329 local terms energy: -288.693525 where: bonds (distance) C4'-P energy: -56.370 bonds (distance) P-C4' energy: -63.003 flat angles C4'-P-C4' energy: -57.814 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -75.097 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: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -891.044070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.044070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.038691 (E_RNA) where: Base-Base interactions energy: -590.855 where: short stacking energy: -251.664 Base-Backbone interact. energy: 0.531 local terms energy: -302.713873 where: bonds (distance) C4'-P energy: -56.199 bonds (distance) P-C4' energy: -64.397 flat angles C4'-P-C4' energy: -60.301 flat angles P-C4'-P energy: -49.054 tors. eta vs tors. theta energy: -72.764 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: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -849.006608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.006608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.712580 (E_RNA) where: Base-Base interactions energy: -575.292 where: short stacking energy: -260.754 Base-Backbone interact. energy: -0.564 local terms energy: -273.856753 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -64.926 flat angles P-C4'-P energy: -44.934 tors. eta vs tors. theta energy: -72.210 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: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -808.297784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.297784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.629230 (E_RNA) where: Base-Base interactions energy: -558.021 where: short stacking energy: -232.862 Base-Backbone interact. energy: 5.658 local terms energy: -257.266050 where: bonds (distance) C4'-P energy: -57.709 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -55.885 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: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -755.618625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.618625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.100256 (E_RNA) where: Base-Base interactions energy: -505.113 where: short stacking energy: -206.360 Base-Backbone interact. energy: 1.944 local terms energy: -252.930425 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -63.804 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -58.022 Dist. restrs. and SS energy: 0.482 (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: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1126.370587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.370587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.739424 (E_RNA) where: Base-Base interactions energy: -770.443 where: short stacking energy: -335.183 Base-Backbone interact. energy: -1.860 local terms energy: -355.436479 where: bonds (distance) C4'-P energy: -66.058 bonds (distance) P-C4' energy: -73.996 flat angles C4'-P-C4' energy: -70.563 flat angles P-C4'-P energy: -44.388 tors. eta vs tors. theta energy: -100.431 Dist. restrs. and SS energy: 1.369 (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: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1045.363126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.363126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.480618 (E_RNA) where: Base-Base interactions energy: -695.815 where: short stacking energy: -323.081 Base-Backbone interact. energy: -0.394 local terms energy: -350.270894 where: bonds (distance) C4'-P energy: -59.528 bonds (distance) P-C4' energy: -72.037 flat angles C4'-P-C4' energy: -70.355 flat angles P-C4'-P energy: -48.865 tors. eta vs tors. theta energy: -99.487 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1053.711199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.711199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.991086 (E_RNA) where: Base-Base interactions energy: -715.898 where: short stacking energy: -316.935 Base-Backbone interact. energy: -0.252 local terms energy: -337.840823 where: bonds (distance) C4'-P energy: -62.083 bonds (distance) P-C4' energy: -60.276 flat angles C4'-P-C4' energy: -73.463 flat angles P-C4'-P energy: -49.837 tors. eta vs tors. theta energy: -92.182 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: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -988.814212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.814212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.396403 (E_RNA) where: Base-Base interactions energy: -679.601 where: short stacking energy: -287.290 Base-Backbone interact. energy: -0.755 local terms energy: -314.040374 where: bonds (distance) C4'-P energy: -53.537 bonds (distance) P-C4' energy: -62.178 flat angles C4'-P-C4' energy: -61.835 flat angles P-C4'-P energy: -47.611 tors. eta vs tors. theta energy: -88.880 Dist. restrs. and SS energy: 5.582 (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: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -930.310488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.310488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.087339 (E_RNA) where: Base-Base interactions energy: -621.304 where: short stacking energy: -275.674 Base-Backbone interact. energy: -0.160 local terms energy: -310.623192 where: bonds (distance) C4'-P energy: -52.703 bonds (distance) P-C4' energy: -66.328 flat angles C4'-P-C4' energy: -66.575 flat angles P-C4'-P energy: -45.204 tors. eta vs tors. theta energy: -79.813 Dist. restrs. and SS energy: 1.777 (S_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: 374 Temperature: 1.150000 Total energy: -914.004356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.004356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.239957 (E_RNA) where: Base-Base interactions energy: -606.832 where: short stacking energy: -274.369 Base-Backbone interact. energy: 2.691 local terms energy: -312.099613 where: bonds (distance) C4'-P energy: -57.975 bonds (distance) P-C4' energy: -59.097 flat angles C4'-P-C4' energy: -70.673 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -77.397 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: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -814.165476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.165476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.063186 (E_RNA) where: Base-Base interactions energy: -556.385 where: short stacking energy: -259.732 Base-Backbone interact. energy: 0.397 local terms energy: -259.074975 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -52.431 flat angles C4'-P-C4' energy: -59.823 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -65.768 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: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -846.874334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.874334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.805230 (E_RNA) where: Base-Base interactions energy: -571.990 where: short stacking energy: -233.428 Base-Backbone interact. energy: -0.441 local terms energy: -275.374413 where: bonds (distance) C4'-P energy: -59.095 bonds (distance) P-C4' energy: -62.289 flat angles C4'-P-C4' energy: -58.667 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -59.274 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: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -829.075455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.075455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.979336 (E_RNA) where: Base-Base interactions energy: -576.215 where: short stacking energy: -248.294 Base-Backbone interact. energy: -1.130 local terms energy: -252.633905 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -66.312 Dist. restrs. and SS energy: 0.904 (S_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: 374 Temperature: 1.350000 Total energy: -781.854401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.854401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.884496 (E_RNA) where: Base-Base interactions energy: -548.793 where: short stacking energy: -245.670 Base-Backbone interact. energy: 0.921 local terms energy: -235.012922 where: bonds (distance) C4'-P energy: -56.606 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -66.456 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: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1128.372078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.372078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.843272 (E_RNA) where: Base-Base interactions energy: -759.035 where: short stacking energy: -329.315 Base-Backbone interact. energy: -3.508 local terms energy: -366.300100 where: bonds (distance) C4'-P energy: -67.615 bonds (distance) P-C4' energy: -74.447 flat angles C4'-P-C4' energy: -74.506 flat angles P-C4'-P energy: -50.068 tors. eta vs tors. theta energy: -99.664 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: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1045.593379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.593379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.842128 (E_RNA) where: Base-Base interactions energy: -703.973 where: short stacking energy: -299.982 Base-Backbone interact. energy: -1.591 local terms energy: -340.278546 where: bonds (distance) C4'-P energy: -62.398 bonds (distance) P-C4' energy: -66.836 flat angles C4'-P-C4' energy: -74.792 flat angles P-C4'-P energy: -47.144 tors. eta vs tors. theta energy: -89.109 Dist. restrs. and SS energy: 0.249 (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: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1065.440707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.440707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.974792 (E_RNA) where: Base-Base interactions energy: -724.420 where: short stacking energy: -327.024 Base-Backbone interact. energy: -1.601 local terms energy: -339.953192 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -60.821 flat angles C4'-P-C4' energy: -72.229 flat angles P-C4'-P energy: -52.129 tors. eta vs tors. theta energy: -103.081 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: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -987.644259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.644259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.935372 (E_RNA) where: Base-Base interactions energy: -682.888 where: short stacking energy: -267.667 Base-Backbone interact. energy: 1.199 local terms energy: -307.246041 where: bonds (distance) C4'-P energy: -56.335 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -73.145 flat angles P-C4'-P energy: -46.806 tors. eta vs tors. theta energy: -77.253 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: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -954.495998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.495998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.128669 (E_RNA) where: Base-Base interactions energy: -665.064 where: short stacking energy: -279.228 Base-Backbone interact. energy: -0.143 local terms energy: -292.920802 where: bonds (distance) C4'-P energy: -55.460 bonds (distance) P-C4' energy: -54.824 flat angles C4'-P-C4' energy: -62.132 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -80.181 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: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -888.842212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.842212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.663025 (E_RNA) where: Base-Base interactions energy: -599.089 where: short stacking energy: -273.648 Base-Backbone interact. energy: -1.088 local terms energy: -289.486122 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -72.435 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -75.345 Dist. restrs. and SS energy: 0.821 (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: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -859.111391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.111391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.243422 (E_RNA) where: Base-Base interactions energy: -578.575 where: short stacking energy: -259.993 Base-Backbone interact. energy: -1.242 local terms energy: -280.427354 where: bonds (distance) C4'-P energy: -58.487 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -56.585 flat angles P-C4'-P energy: -45.778 tors. eta vs tors. theta energy: -62.843 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: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -813.182071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.182071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.122331 (E_RNA) where: Base-Base interactions energy: -548.383 where: short stacking energy: -240.652 Base-Backbone interact. energy: -1.022 local terms energy: -264.717093 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -58.369 flat angles C4'-P-C4' energy: -62.682 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -56.347 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: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -786.714495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.714495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.693792 (E_RNA) where: Base-Base interactions energy: -539.938 where: short stacking energy: -233.017 Base-Backbone interact. energy: 1.640 local terms energy: -249.395682 where: bonds (distance) C4'-P energy: -50.101 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -41.031 tors. eta vs tors. theta energy: -58.591 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: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -791.120718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.120718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.318505 (E_RNA) where: Base-Base interactions energy: -514.745 where: short stacking energy: -216.486 Base-Backbone interact. energy: -1.484 local terms energy: -276.089106 where: bonds (distance) C4'-P energy: -64.949 bonds (distance) P-C4' energy: -54.971 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -43.492 tors. eta vs tors. theta energy: -62.651 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: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1117.753918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.753918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.202832 (E_RNA) where: Base-Base interactions energy: -761.311 where: short stacking energy: -335.249 Base-Backbone interact. energy: -0.540 local terms energy: -356.352055 where: bonds (distance) C4'-P energy: -56.489 bonds (distance) P-C4' energy: -68.620 flat angles C4'-P-C4' energy: -74.169 flat angles P-C4'-P energy: -54.098 tors. eta vs tors. theta energy: -102.975 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: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1037.739164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.739164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.502829 (E_RNA) where: Base-Base interactions energy: -706.988 where: short stacking energy: -296.775 Base-Backbone interact. energy: -0.665 local terms energy: -330.850301 where: bonds (distance) C4'-P energy: -65.359 bonds (distance) P-C4' energy: -63.302 flat angles C4'-P-C4' energy: -65.610 flat angles P-C4'-P energy: -46.838 tors. eta vs tors. theta energy: -89.741 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: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1056.931715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.931715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.598131 (E_RNA) where: Base-Base interactions energy: -727.495 where: short stacking energy: -307.667 Base-Backbone interact. energy: -0.125 local terms energy: -329.978477 where: bonds (distance) C4'-P energy: -57.055 bonds (distance) P-C4' energy: -56.235 flat angles C4'-P-C4' energy: -64.933 flat angles P-C4'-P energy: -55.826 tors. eta vs tors. theta energy: -95.930 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: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -979.385484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.385484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.948279 (E_RNA) where: Base-Base interactions energy: -675.707 where: short stacking energy: -295.055 Base-Backbone interact. energy: -2.442 local terms energy: -301.799678 where: bonds (distance) C4'-P energy: -50.896 bonds (distance) P-C4' energy: -63.546 flat angles C4'-P-C4' energy: -66.579 flat angles P-C4'-P energy: -41.041 tors. eta vs tors. theta energy: -79.737 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: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -906.472921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.472921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.658434 (E_RNA) where: Base-Base interactions energy: -622.095 where: short stacking energy: -270.259 Base-Backbone interact. energy: -1.505 local terms energy: -284.058312 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -62.610 flat angles C4'-P-C4' energy: -63.110 flat angles P-C4'-P energy: -47.024 tors. eta vs tors. theta energy: -62.478 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: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -887.446021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.446021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.788646 (E_RNA) where: Base-Base interactions energy: -595.192 where: short stacking energy: -258.715 Base-Backbone interact. energy: -0.159 local terms energy: -293.437523 where: bonds (distance) C4'-P energy: -57.726 bonds (distance) P-C4' energy: -56.173 flat angles C4'-P-C4' energy: -61.962 flat angles P-C4'-P energy: -44.821 tors. eta vs tors. theta energy: -72.756 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: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -854.011929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.011929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.579943 (E_RNA) where: Base-Base interactions energy: -602.869 where: short stacking energy: -230.139 Base-Backbone interact. energy: -1.834 local terms energy: -249.877409 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -59.467 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -49.962 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: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -829.691871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.691871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.327352 (E_RNA) where: Base-Base interactions energy: -561.607 where: short stacking energy: -254.733 Base-Backbone interact. energy: -0.935 local terms energy: -268.785263 where: bonds (distance) C4'-P energy: -53.873 bonds (distance) P-C4' energy: -53.002 flat angles C4'-P-C4' energy: -61.774 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -63.508 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -791.189887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.189887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.330056 (E_RNA) where: Base-Base interactions energy: -558.550 where: short stacking energy: -237.940 Base-Backbone interact. energy: 7.948 local terms energy: -241.727638 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -62.497 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -761.331411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.331411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.799961 (E_RNA) where: Base-Base interactions energy: -536.715 where: short stacking energy: -201.685 Base-Backbone interact. energy: -0.216 local terms energy: -224.868361 where: bonds (distance) C4'-P energy: -53.315 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -45.841 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: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1120.213266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.213266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.764342 (E_RNA) where: Base-Base interactions energy: -759.019 where: short stacking energy: -334.977 Base-Backbone interact. energy: -2.285 local terms energy: -359.460615 where: bonds (distance) C4'-P energy: -70.873 bonds (distance) P-C4' energy: -68.921 flat angles C4'-P-C4' energy: -66.864 flat angles P-C4'-P energy: -49.604 tors. eta vs tors. theta energy: -103.198 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: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1078.429103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.429103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.837329 (E_RNA) where: Base-Base interactions energy: -721.226 where: short stacking energy: -318.945 Base-Backbone interact. energy: -0.522 local terms energy: -357.089726 where: bonds (distance) C4'-P energy: -67.671 bonds (distance) P-C4' energy: -69.633 flat angles C4'-P-C4' energy: -71.834 flat angles P-C4'-P energy: -50.115 tors. eta vs tors. theta energy: -97.836 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: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1030.573617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.573617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.292953 (E_RNA) where: Base-Base interactions energy: -693.534 where: short stacking energy: -306.811 Base-Backbone interact. energy: -1.797 local terms energy: -336.961646 where: bonds (distance) C4'-P energy: -66.837 bonds (distance) P-C4' energy: -70.263 flat angles C4'-P-C4' energy: -68.532 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -94.197 Dist. restrs. and SS energy: 1.719 (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: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1003.654499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.654499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.522158 (E_RNA) where: Base-Base interactions energy: -704.675 where: short stacking energy: -297.095 Base-Backbone interact. energy: -1.696 local terms energy: -298.151374 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -66.683 flat angles P-C4'-P energy: -47.868 tors. eta vs tors. theta energy: -89.317 Dist. restrs. and SS energy: 0.868 (S_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: 377 Temperature: 1.100000 Total energy: -901.387319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.387319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.992973 (E_RNA) where: Base-Base interactions energy: -607.544 where: short stacking energy: -273.729 Base-Backbone interact. energy: 0.085 local terms energy: -294.533852 where: bonds (distance) C4'-P energy: -57.552 bonds (distance) P-C4' energy: -61.705 flat angles C4'-P-C4' energy: -64.154 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -74.428 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: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -863.503699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.503699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.152892 (E_RNA) where: Base-Base interactions energy: -577.296 where: short stacking energy: -255.320 Base-Backbone interact. energy: 0.070 local terms energy: -286.927464 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -61.214 flat angles C4'-P-C4' energy: -65.646 flat angles P-C4'-P energy: -48.538 tors. eta vs tors. theta energy: -71.951 Dist. restrs. and SS energy: 0.649 (S_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: -853.073205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.073205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.299765 (E_RNA) where: Base-Base interactions energy: -591.136 where: short stacking energy: -250.187 Base-Backbone interact. energy: -1.269 local terms energy: -261.895087 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -58.898 flat angles C4'-P-C4' energy: -63.368 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -60.780 Dist. restrs. and SS energy: 1.227 (S_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: 377 Temperature: 1.250000 Total energy: -839.947902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.947902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.922695 (E_RNA) where: Base-Base interactions energy: -577.935 where: short stacking energy: -254.020 Base-Backbone interact. energy: 0.741 local terms energy: -264.728454 where: bonds (distance) C4'-P energy: -49.850 bonds (distance) P-C4' energy: -63.225 flat angles C4'-P-C4' energy: -54.830 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -65.649 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -810.994936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.994936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.223055 (E_RNA) where: Base-Base interactions energy: -546.453 where: short stacking energy: -229.075 Base-Backbone interact. energy: -0.586 local terms energy: -265.183864 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -57.030 flat angles C4'-P-C4' energy: -58.047 flat angles P-C4'-P energy: -41.068 tors. eta vs tors. theta energy: -59.126 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: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -773.564803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.564803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.090852 (E_RNA) where: Base-Base interactions energy: -518.434 where: short stacking energy: -222.540 Base-Backbone interact. energy: -1.921 local terms energy: -256.736146 where: bonds (distance) C4'-P energy: -55.435 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -61.500 Dist. restrs. and SS energy: 3.526 (S_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: 378 Temperature: 0.900000 Total energy: -1139.227050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.227050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.771551 (E_RNA) where: Base-Base interactions energy: -787.980 where: short stacking energy: -345.543 Base-Backbone interact. energy: -0.312 local terms energy: -351.479641 where: bonds (distance) C4'-P energy: -63.091 bonds (distance) P-C4' energy: -60.724 flat angles C4'-P-C4' energy: -78.516 flat angles P-C4'-P energy: -46.579 tors. eta vs tors. theta energy: -102.569 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: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1080.512060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.512060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.995529 (E_RNA) where: Base-Base interactions energy: -732.041 where: short stacking energy: -336.674 Base-Backbone interact. energy: -0.444 local terms energy: -348.510367 where: bonds (distance) C4'-P energy: -68.465 bonds (distance) P-C4' energy: -63.901 flat angles C4'-P-C4' energy: -68.299 flat angles P-C4'-P energy: -43.135 tors. eta vs tors. theta energy: -104.710 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: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1028.488171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.488171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.582395 (E_RNA) where: Base-Base interactions energy: -683.854 where: short stacking energy: -314.015 Base-Backbone interact. energy: -1.546 local terms energy: -344.182258 where: bonds (distance) C4'-P energy: -64.612 bonds (distance) P-C4' energy: -69.821 flat angles C4'-P-C4' energy: -66.940 flat angles P-C4'-P energy: -47.185 tors. eta vs tors. theta energy: -95.624 Dist. restrs. and SS energy: 1.094 (S_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: -973.256639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.256639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.558848 (E_RNA) where: Base-Base interactions energy: -669.988 where: short stacking energy: -288.767 Base-Backbone interact. energy: -0.042 local terms energy: -303.528906 where: bonds (distance) C4'-P energy: -60.377 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -67.281 flat angles P-C4'-P energy: -48.733 tors. eta vs tors. theta energy: -79.407 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: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -957.091222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.091222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.705737 (E_RNA) where: Base-Base interactions energy: -666.510 where: short stacking energy: -277.650 Base-Backbone interact. energy: -2.180 local terms energy: -289.015694 where: bonds (distance) C4'-P energy: -54.226 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -42.499 tors. eta vs tors. theta energy: -77.136 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: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -894.430346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.430346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.817528 (E_RNA) where: Base-Base interactions energy: -580.695 where: short stacking energy: -257.698 Base-Backbone interact. energy: -0.273 local terms energy: -313.849003 where: bonds (distance) C4'-P energy: -64.569 bonds (distance) P-C4' energy: -65.564 flat angles C4'-P-C4' energy: -61.945 flat angles P-C4'-P energy: -44.001 tors. eta vs tors. theta energy: -77.771 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: 378 Temperature: 1.200000 Total energy: -864.922147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.922147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.375139 (E_RNA) where: Base-Base interactions energy: -596.951 where: short stacking energy: -260.837 Base-Backbone interact. energy: 0.389 local terms energy: -268.812638 where: bonds (distance) C4'-P energy: -54.672 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -57.144 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -72.011 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: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -827.938956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.938956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.763532 (E_RNA) where: Base-Base interactions energy: -573.894 where: short stacking energy: -248.354 Base-Backbone interact. energy: -1.129 local terms energy: -253.740793 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -61.619 flat angles C4'-P-C4' energy: -59.087 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -56.949 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: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -818.597810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.597810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.679827 (E_RNA) where: Base-Base interactions energy: -548.750 where: short stacking energy: -231.124 Base-Backbone interact. energy: -0.804 local terms energy: -270.125253 where: bonds (distance) C4'-P energy: -58.422 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -57.148 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: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -761.043154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.043154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.355403 (E_RNA) where: Base-Base interactions energy: -505.215 where: short stacking energy: -210.806 Base-Backbone interact. energy: 0.482 local terms energy: -260.622248 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -47.750 tors. eta vs tors. theta energy: -55.787 Dist. restrs. and SS energy: 4.312 (S_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: 379 Temperature: 0.900000 Total energy: -1145.831052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.831052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.080912 (E_RNA) where: Base-Base interactions energy: -792.652 where: short stacking energy: -341.424 Base-Backbone interact. energy: 0.058 local terms energy: -353.487315 where: bonds (distance) C4'-P energy: -64.637 bonds (distance) P-C4' energy: -57.893 flat angles C4'-P-C4' energy: -76.554 flat angles P-C4'-P energy: -52.371 tors. eta vs tors. theta energy: -102.033 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: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1058.264966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.264966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.409572 (E_RNA) where: Base-Base interactions energy: -699.170 where: short stacking energy: -312.537 Base-Backbone interact. energy: -0.500 local terms energy: -358.739330 where: bonds (distance) C4'-P energy: -63.516 bonds (distance) P-C4' energy: -63.105 flat angles C4'-P-C4' energy: -72.722 flat angles P-C4'-P energy: -57.621 tors. eta vs tors. theta energy: -101.775 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: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1036.414305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.414305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.230570 (E_RNA) where: Base-Base interactions energy: -697.360 where: short stacking energy: -311.387 Base-Backbone interact. energy: 1.304 local terms energy: -343.174308 where: bonds (distance) C4'-P energy: -64.530 bonds (distance) P-C4' energy: -62.537 flat angles C4'-P-C4' energy: -76.123 flat angles P-C4'-P energy: -44.815 tors. eta vs tors. theta energy: -95.169 Dist. restrs. and SS energy: 2.816 (S_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: 379 Temperature: 1.050000 Total energy: -966.854639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.854639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.385114 (E_RNA) where: Base-Base interactions energy: -660.244 where: short stacking energy: -282.247 Base-Backbone interact. energy: 2.599 local terms energy: -309.740477 where: bonds (distance) C4'-P energy: -62.176 bonds (distance) P-C4' energy: -67.077 flat angles C4'-P-C4' energy: -60.845 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -90.068 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: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -941.500698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.500698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.830300 (E_RNA) where: Base-Base interactions energy: -639.725 where: short stacking energy: -269.494 Base-Backbone interact. energy: -0.855 local terms energy: -301.250217 where: bonds (distance) C4'-P energy: -66.263 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -72.445 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -78.664 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: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -882.002445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.002445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.530772 (E_RNA) where: Base-Base interactions energy: -600.780 where: short stacking energy: -259.214 Base-Backbone interact. energy: -0.802 local terms energy: -281.948549 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -60.617 flat angles C4'-P-C4' energy: -65.572 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -76.740 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: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -837.774865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.774865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.382819 (E_RNA) where: Base-Base interactions energy: -587.984 where: short stacking energy: -239.992 Base-Backbone interact. energy: 1.087 local terms energy: -251.485792 where: bonds (distance) C4'-P energy: -54.021 bonds (distance) P-C4' energy: -61.671 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -58.724 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: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -822.985942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.985942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.483776 (E_RNA) where: Base-Base interactions energy: -560.645 where: short stacking energy: -246.939 Base-Backbone interact. energy: -1.111 local terms energy: -261.727979 where: bonds (distance) C4'-P energy: -54.423 bonds (distance) P-C4' energy: -57.691 flat angles C4'-P-C4' energy: -57.302 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -58.732 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: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -773.852647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.852647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.731190 (E_RNA) where: Base-Base interactions energy: -539.535 where: short stacking energy: -218.691 Base-Backbone interact. energy: -0.338 local terms energy: -234.858549 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -51.562 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: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -770.989120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.989120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.318805 (E_RNA) where: Base-Base interactions energy: -519.430 where: short stacking energy: -216.728 Base-Backbone interact. energy: -0.344 local terms energy: -254.544030 where: bonds (distance) C4'-P energy: -53.371 bonds (distance) P-C4' energy: -61.229 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -46.448 tors. eta vs tors. theta energy: -56.237 Dist. restrs. and SS energy: 3.330 (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: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1123.955301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.955301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.645783 (E_RNA) where: Base-Base interactions energy: -763.491 where: short stacking energy: -335.596 Base-Backbone interact. energy: -1.229 local terms energy: -359.925142 where: bonds (distance) C4'-P energy: -63.826 bonds (distance) P-C4' energy: -67.307 flat angles C4'-P-C4' energy: -80.311 flat angles P-C4'-P energy: -51.307 tors. eta vs tors. theta energy: -97.174 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: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1067.834224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.834224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.877402 (E_RNA) where: Base-Base interactions energy: -726.845 where: short stacking energy: -319.899 Base-Backbone interact. energy: -1.861 local terms energy: -340.172307 where: bonds (distance) C4'-P energy: -68.239 bonds (distance) P-C4' energy: -63.594 flat angles C4'-P-C4' energy: -65.278 flat angles P-C4'-P energy: -43.985 tors. eta vs tors. theta energy: -99.077 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: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1008.875212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.875212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.196420 (E_RNA) where: Base-Base interactions energy: -669.321 where: short stacking energy: -309.702 Base-Backbone interact. energy: -1.436 local terms energy: -338.439552 where: bonds (distance) C4'-P energy: -63.755 bonds (distance) P-C4' energy: -65.372 flat angles C4'-P-C4' energy: -66.760 flat angles P-C4'-P energy: -46.987 tors. eta vs tors. theta energy: -95.566 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: 380 Temperature: 1.050000 Total energy: -991.786951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.786951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.090045 (E_RNA) where: Base-Base interactions energy: -684.042 where: short stacking energy: -290.622 Base-Backbone interact. energy: -1.087 local terms energy: -306.961017 where: bonds (distance) C4'-P energy: -62.103 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -66.935 flat angles P-C4'-P energy: -42.938 tors. eta vs tors. theta energy: -84.024 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: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -900.593852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.593852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.802427 (E_RNA) where: Base-Base interactions energy: -600.708 where: short stacking energy: -240.020 Base-Backbone interact. energy: -1.297 local terms energy: -299.797482 where: bonds (distance) C4'-P energy: -59.151 bonds (distance) P-C4' energy: -61.329 flat angles C4'-P-C4' energy: -68.992 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -68.345 Dist. restrs. and SS energy: 1.209 (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: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -922.760048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.760048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.829814 (E_RNA) where: Base-Base interactions energy: -645.020 where: short stacking energy: -265.961 Base-Backbone interact. energy: -0.786 local terms energy: -279.024008 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -59.606 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -79.415 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -836.597824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.597824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.437547 (E_RNA) where: Base-Base interactions energy: -567.799 where: short stacking energy: -241.381 Base-Backbone interact. energy: -0.205 local terms energy: -269.433439 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -60.931 flat angles C4'-P-C4' energy: -69.125 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -57.477 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: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -838.962140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.962140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.411517 (E_RNA) where: Base-Base interactions energy: -564.124 where: short stacking energy: -246.910 Base-Backbone interact. energy: -0.373 local terms energy: -275.915101 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -57.190 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -78.781 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: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -813.273277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.273277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.370622 (E_RNA) where: Base-Base interactions energy: -539.907 where: short stacking energy: -217.082 Base-Backbone interact. energy: -1.070 local terms energy: -273.393851 where: bonds (distance) C4'-P energy: -61.253 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -62.064 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -65.220 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: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -768.002506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.002506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.247154 (E_RNA) where: Base-Base interactions energy: -540.197 where: short stacking energy: -229.923 Base-Backbone interact. energy: -0.204 local terms energy: -231.846490 where: bonds (distance) C4'-P energy: -58.675 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -53.898 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -49.757 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: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1124.731581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.731581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.106565 (E_RNA) where: Base-Base interactions energy: -787.234 where: short stacking energy: -328.059 Base-Backbone interact. energy: -1.416 local terms energy: -336.456707 where: bonds (distance) C4'-P energy: -62.855 bonds (distance) P-C4' energy: -63.804 flat angles C4'-P-C4' energy: -70.844 flat angles P-C4'-P energy: -43.105 tors. eta vs tors. theta energy: -95.849 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: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1090.928897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.928897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.082986 (E_RNA) where: Base-Base interactions energy: -756.210 where: short stacking energy: -315.110 Base-Backbone interact. energy: -2.316 local terms energy: -333.557908 where: bonds (distance) C4'-P energy: -52.998 bonds (distance) P-C4' energy: -64.398 flat angles C4'-P-C4' energy: -70.444 flat angles P-C4'-P energy: -53.455 tors. eta vs tors. theta energy: -92.264 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -979.433154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.433154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.271908 (E_RNA) where: Base-Base interactions energy: -655.611 where: short stacking energy: -283.076 Base-Backbone interact. energy: -1.034 local terms energy: -323.626796 where: bonds (distance) C4'-P energy: -54.898 bonds (distance) P-C4' energy: -62.536 flat angles C4'-P-C4' energy: -66.508 flat angles P-C4'-P energy: -49.310 tors. eta vs tors. theta energy: -90.375 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: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -974.314974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.314974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.091410 (E_RNA) where: Base-Base interactions energy: -661.779 where: short stacking energy: -288.189 Base-Backbone interact. energy: 2.849 local terms energy: -318.161007 where: bonds (distance) C4'-P energy: -64.368 bonds (distance) P-C4' energy: -63.006 flat angles C4'-P-C4' energy: -67.562 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -79.005 Dist. restrs. and SS energy: 2.776 (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: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -968.922904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.922904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.124222 (E_RNA) where: Base-Base interactions energy: -668.082 where: short stacking energy: -285.056 Base-Backbone interact. energy: -0.955 local terms energy: -301.087838 where: bonds (distance) C4'-P energy: -56.986 bonds (distance) P-C4' energy: -59.390 flat angles C4'-P-C4' energy: -64.020 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -84.496 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -851.476956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.476956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.231695 (E_RNA) where: Base-Base interactions energy: -577.672 where: short stacking energy: -253.606 Base-Backbone interact. energy: -0.940 local terms energy: -274.620132 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -63.790 flat angles P-C4'-P energy: -45.913 tors. eta vs tors. theta energy: -65.609 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -867.063417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.063417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.511833 (E_RNA) where: Base-Base interactions energy: -604.527 where: short stacking energy: -228.833 Base-Backbone interact. energy: -0.081 local terms energy: -265.903903 where: bonds (distance) C4'-P energy: -54.931 bonds (distance) P-C4' energy: -56.743 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -45.244 tors. eta vs tors. theta energy: -55.263 Dist. restrs. and SS energy: 3.448 (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: 381 Temperature: 1.250000 Total energy: -826.252869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.252869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.873143 (E_RNA) where: Base-Base interactions energy: -573.515 where: short stacking energy: -244.944 Base-Backbone interact. energy: -2.144 local terms energy: -251.214227 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -69.742 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: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -775.094396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.094396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.706152 (E_RNA) where: Base-Base interactions energy: -516.789 where: short stacking energy: -222.106 Base-Backbone interact. energy: 1.894 local terms energy: -261.810734 where: bonds (distance) C4'-P energy: -53.323 bonds (distance) P-C4' energy: -62.344 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -58.164 Dist. restrs. and SS energy: 1.612 (S_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: 381 Temperature: 1.350000 Total energy: -758.490047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.490047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.953147 (E_RNA) where: Base-Base interactions energy: -525.792 where: short stacking energy: -223.111 Base-Backbone interact. energy: -1.112 local terms energy: -234.049239 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -54.043 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 2.463 (S_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: 382 Temperature: 0.900000 Total energy: -1122.557468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.557468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.832932 (E_RNA) where: Base-Base interactions energy: -769.281 where: short stacking energy: -334.676 Base-Backbone interact. energy: 0.431 local terms energy: -354.982766 where: bonds (distance) C4'-P energy: -67.181 bonds (distance) P-C4' energy: -63.502 flat angles C4'-P-C4' energy: -76.177 flat angles P-C4'-P energy: -51.860 tors. eta vs tors. theta energy: -96.263 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1083.698836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.698836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.229165 (E_RNA) where: Base-Base interactions energy: -742.500 where: short stacking energy: -300.336 Base-Backbone interact. energy: -1.772 local terms energy: -340.957708 where: bonds (distance) C4'-P energy: -68.910 bonds (distance) P-C4' energy: -58.666 flat angles C4'-P-C4' energy: -74.246 flat angles P-C4'-P energy: -51.017 tors. eta vs tors. theta energy: -88.119 Dist. restrs. and SS energy: 1.530 (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: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -989.282779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.282779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.761792 (E_RNA) where: Base-Base interactions energy: -671.833 where: short stacking energy: -296.558 Base-Backbone interact. energy: -1.155 local terms energy: -317.774197 where: bonds (distance) C4'-P energy: -64.566 bonds (distance) P-C4' energy: -65.526 flat angles C4'-P-C4' energy: -65.768 flat angles P-C4'-P energy: -44.017 tors. eta vs tors. theta energy: -77.898 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: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -957.609683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.609683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.516448 (E_RNA) where: Base-Base interactions energy: -658.302 where: short stacking energy: -290.604 Base-Backbone interact. energy: -2.322 local terms energy: -297.892759 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -60.024 flat angles C4'-P-C4' energy: -56.191 flat angles P-C4'-P energy: -41.723 tors. eta vs tors. theta energy: -86.766 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: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -941.182122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.182122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.150160 (E_RNA) where: Base-Base interactions energy: -656.829 where: short stacking energy: -281.910 Base-Backbone interact. energy: -0.504 local terms energy: -284.817613 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -70.059 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -82.593 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: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -853.503250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.503250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.557118 (E_RNA) where: Base-Base interactions energy: -560.411 where: short stacking energy: -248.600 Base-Backbone interact. energy: -1.230 local terms energy: -292.916069 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -59.732 flat angles C4'-P-C4' energy: -66.673 flat angles P-C4'-P energy: -45.567 tors. eta vs tors. theta energy: -67.410 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -863.733256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.733256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.820353 (E_RNA) where: Base-Base interactions energy: -572.320 where: short stacking energy: -241.096 Base-Backbone interact. energy: -0.751 local terms energy: -291.749817 where: bonds (distance) C4'-P energy: -64.546 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -77.111 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: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -820.516143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.516143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.277036 (E_RNA) where: Base-Base interactions energy: -549.871 where: short stacking energy: -228.862 Base-Backbone interact. energy: -1.660 local terms energy: -272.745749 where: bonds (distance) C4'-P energy: -60.547 bonds (distance) P-C4' energy: -57.383 flat angles C4'-P-C4' energy: -63.858 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -53.962 Dist. restrs. and SS energy: 3.761 (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: 382 Temperature: 1.300000 Total energy: -762.028258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.028258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.561103 (E_RNA) where: Base-Base interactions energy: -528.956 where: short stacking energy: -238.904 Base-Backbone interact. energy: -1.579 local terms energy: -233.026321 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -57.804 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: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -732.016227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.016227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.059771 (E_RNA) where: Base-Base interactions energy: -486.243 where: short stacking energy: -210.287 Base-Backbone interact. energy: -0.502 local terms energy: -248.314856 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -58.662 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -53.621 Dist. restrs. and SS energy: 3.044 (S_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: 383 Temperature: 0.900000 Total energy: -1124.983431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.983431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.530000 (E_RNA) where: Base-Base interactions energy: -778.369 where: short stacking energy: -323.294 Base-Backbone interact. energy: -1.456 local terms energy: -345.705054 where: bonds (distance) C4'-P energy: -59.885 bonds (distance) P-C4' energy: -62.421 flat angles C4'-P-C4' energy: -74.918 flat angles P-C4'-P energy: -50.461 tors. eta vs tors. theta energy: -98.021 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: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1065.495332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.495332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.433142 (E_RNA) where: Base-Base interactions energy: -730.748 where: short stacking energy: -316.765 Base-Backbone interact. energy: -2.147 local terms energy: -333.537635 where: bonds (distance) C4'-P energy: -68.207 bonds (distance) P-C4' energy: -60.153 flat angles C4'-P-C4' energy: -65.116 flat angles P-C4'-P energy: -44.889 tors. eta vs tors. theta energy: -95.173 Dist. restrs. and SS energy: 0.938 (S_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: 383 Temperature: 1.000000 Total energy: -1004.371639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.371639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.298045 (E_RNA) where: Base-Base interactions energy: -686.171 where: short stacking energy: -309.550 Base-Backbone interact. energy: 0.278 local terms energy: -319.404445 where: bonds (distance) C4'-P energy: -64.346 bonds (distance) P-C4' energy: -59.429 flat angles C4'-P-C4' energy: -67.964 flat angles P-C4'-P energy: -40.648 tors. eta vs tors. theta energy: -87.016 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: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -990.809902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.809902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.542722 (E_RNA) where: Base-Base interactions energy: -669.439 where: short stacking energy: -301.887 Base-Backbone interact. energy: -1.905 local terms energy: -320.198568 where: bonds (distance) C4'-P energy: -55.992 bonds (distance) P-C4' energy: -64.299 flat angles C4'-P-C4' energy: -64.003 flat angles P-C4'-P energy: -42.530 tors. eta vs tors. theta energy: -93.374 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: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -943.464011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.464011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.528567 (E_RNA) where: Base-Base interactions energy: -643.087 where: short stacking energy: -294.574 Base-Backbone interact. energy: 2.414 local terms energy: -303.855828 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -63.088 flat angles C4'-P-C4' energy: -65.094 flat angles P-C4'-P energy: -48.372 tors. eta vs tors. theta energy: -80.522 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: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -891.223585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.223585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.808051 (E_RNA) where: Base-Base interactions energy: -624.020 where: short stacking energy: -261.336 Base-Backbone interact. energy: 0.970 local terms energy: -268.757260 where: bonds (distance) C4'-P energy: -56.835 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -63.759 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -65.711 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: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -866.290607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.290607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.447330 (E_RNA) where: Base-Base interactions energy: -596.364 where: short stacking energy: -245.381 Base-Backbone interact. energy: -0.841 local terms energy: -270.243274 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -61.945 flat angles C4'-P-C4' energy: -62.679 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -69.555 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: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -821.060806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.060806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.570620 (E_RNA) where: Base-Base interactions energy: -566.861 where: short stacking energy: -239.287 Base-Backbone interact. energy: 0.542 local terms energy: -255.251722 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -43.928 tors. eta vs tors. theta energy: -71.130 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: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -771.604936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.604936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.287260 (E_RNA) where: Base-Base interactions energy: -522.992 where: short stacking energy: -218.347 Base-Backbone interact. energy: -2.516 local terms energy: -246.778577 where: bonds (distance) C4'-P energy: -57.303 bonds (distance) P-C4' energy: -64.263 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -48.359 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: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -776.501747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.501747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.499498 (E_RNA) where: Base-Base interactions energy: -522.304 where: short stacking energy: -229.362 Base-Backbone interact. energy: 0.593 local terms energy: -255.788234 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -55.194 flat angles C4'-P-C4' energy: -56.586 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -63.369 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: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1121.058885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.058885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.389978 (E_RNA) where: Base-Base interactions energy: -752.164 where: short stacking energy: -326.438 Base-Backbone interact. energy: -1.834 local terms energy: -367.391893 where: bonds (distance) C4'-P energy: -60.140 bonds (distance) P-C4' energy: -70.826 flat angles C4'-P-C4' energy: -79.987 flat angles P-C4'-P energy: -54.503 tors. eta vs tors. theta energy: -101.936 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: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1077.063921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.063921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.715667 (E_RNA) where: Base-Base interactions energy: -730.325 where: short stacking energy: -313.177 Base-Backbone interact. energy: -0.996 local terms energy: -346.394700 where: bonds (distance) C4'-P energy: -70.950 bonds (distance) P-C4' energy: -66.452 flat angles C4'-P-C4' energy: -72.897 flat angles P-C4'-P energy: -48.247 tors. eta vs tors. theta energy: -87.849 Dist. restrs. and SS energy: 0.652 (S_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: 384 Temperature: 1.000000 Total energy: -1025.892815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.892815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.300473 (E_RNA) where: Base-Base interactions energy: -692.116 where: short stacking energy: -304.924 Base-Backbone interact. energy: -0.757 local terms energy: -334.426971 where: bonds (distance) C4'-P energy: -68.979 bonds (distance) P-C4' energy: -70.498 flat angles C4'-P-C4' energy: -60.590 flat angles P-C4'-P energy: -43.052 tors. eta vs tors. theta energy: -91.307 Dist. restrs. and SS energy: 1.408 (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: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -966.069571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.069571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.019318 (E_RNA) where: Base-Base interactions energy: -647.311 where: short stacking energy: -282.428 Base-Backbone interact. energy: -0.903 local terms energy: -318.804819 where: bonds (distance) C4'-P energy: -65.809 bonds (distance) P-C4' energy: -56.480 flat angles C4'-P-C4' energy: -61.848 flat angles P-C4'-P energy: -52.669 tors. eta vs tors. theta energy: -81.999 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: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -920.610016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.610016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.041763 (E_RNA) where: Base-Base interactions energy: -625.217 where: short stacking energy: -268.542 Base-Backbone interact. energy: 0.394 local terms energy: -296.218964 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -58.229 flat angles C4'-P-C4' energy: -71.903 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -74.891 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: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -900.439605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.439605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.280187 (E_RNA) where: Base-Base interactions energy: -599.953 where: short stacking energy: -271.664 Base-Backbone interact. energy: -0.820 local terms energy: -300.507866 where: bonds (distance) C4'-P energy: -57.098 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -64.649 flat angles P-C4'-P energy: -53.987 tors. eta vs tors. theta energy: -72.321 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: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -838.360860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.360860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.271431 (E_RNA) where: Base-Base interactions energy: -573.257 where: short stacking energy: -230.015 Base-Backbone interact. energy: 1.019 local terms energy: -267.033532 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -64.603 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -42.032 tors. eta vs tors. theta energy: -68.914 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: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -820.391444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.391444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.021814 (E_RNA) where: Base-Base interactions energy: -549.950 where: short stacking energy: -237.347 Base-Backbone interact. energy: -0.679 local terms energy: -270.392389 where: bonds (distance) C4'-P energy: -55.872 bonds (distance) P-C4' energy: -57.644 flat angles C4'-P-C4' energy: -56.703 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -61.808 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: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -803.499993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.499993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.531269 (E_RNA) where: Base-Base interactions energy: -544.061 where: short stacking energy: -232.341 Base-Backbone interact. energy: -1.363 local terms energy: -259.107126 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -56.613 flat angles C4'-P-C4' energy: -62.140 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -58.274 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: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -756.377401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.377401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.111298 (E_RNA) where: Base-Base interactions energy: -503.720 where: short stacking energy: -205.305 Base-Backbone interact. energy: -2.081 local terms energy: -251.310279 where: bonds (distance) C4'-P energy: -57.122 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -57.780 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -46.248 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: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1120.473057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.473057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.461175 (E_RNA) where: Base-Base interactions energy: -756.876 where: short stacking energy: -325.468 Base-Backbone interact. energy: -1.922 local terms energy: -362.662918 where: bonds (distance) C4'-P energy: -58.937 bonds (distance) P-C4' energy: -70.076 flat angles C4'-P-C4' energy: -75.612 flat angles P-C4'-P energy: -55.055 tors. eta vs tors. theta energy: -102.983 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: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1052.173749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.173749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.687974 (E_RNA) where: Base-Base interactions energy: -719.429 where: short stacking energy: -333.491 Base-Backbone interact. energy: -0.031 local terms energy: -333.228013 where: bonds (distance) C4'-P energy: -58.143 bonds (distance) P-C4' energy: -60.792 flat angles C4'-P-C4' energy: -74.467 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -97.746 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: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1032.265202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.265202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.806285 (E_RNA) where: Base-Base interactions energy: -706.514 where: short stacking energy: -291.444 Base-Backbone interact. energy: -1.208 local terms energy: -325.084182 where: bonds (distance) C4'-P energy: -66.901 bonds (distance) P-C4' energy: -63.347 flat angles C4'-P-C4' energy: -68.402 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -89.139 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: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -983.418143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.418143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.147957 (E_RNA) where: Base-Base interactions energy: -665.700 where: short stacking energy: -289.235 Base-Backbone interact. energy: -0.321 local terms energy: -318.126537 where: bonds (distance) C4'-P energy: -61.088 bonds (distance) P-C4' energy: -61.971 flat angles C4'-P-C4' energy: -70.840 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -87.754 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: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -919.798977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.798977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.427512 (E_RNA) where: Base-Base interactions energy: -639.154 where: short stacking energy: -268.188 Base-Backbone interact. energy: -0.089 local terms energy: -281.184695 where: bonds (distance) C4'-P energy: -52.264 bonds (distance) P-C4' energy: -56.580 flat angles C4'-P-C4' energy: -58.736 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -76.715 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: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -885.977277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.977277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.753610 (E_RNA) where: Base-Base interactions energy: -592.462 where: short stacking energy: -263.848 Base-Backbone interact. energy: -0.773 local terms energy: -293.518782 where: bonds (distance) C4'-P energy: -58.509 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -70.557 flat angles P-C4'-P energy: -43.679 tors. eta vs tors. theta energy: -73.362 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: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -876.099262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.099262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.415681 (E_RNA) where: Base-Base interactions energy: -592.857 where: short stacking energy: -244.999 Base-Backbone interact. energy: 0.037 local terms energy: -283.596013 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -60.653 flat angles P-C4'-P energy: -47.212 tors. eta vs tors. theta energy: -66.891 Dist. restrs. and SS energy: 0.316 (S_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: 385 Temperature: 1.250000 Total energy: -835.613531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.613531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.044213 (E_RNA) where: Base-Base interactions energy: -552.494 where: short stacking energy: -237.935 Base-Backbone interact. energy: -1.321 local terms energy: -284.228515 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -64.521 flat angles C4'-P-C4' energy: -65.626 flat angles P-C4'-P energy: -47.223 tors. eta vs tors. theta energy: -61.711 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -791.052487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.052487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.125378 (E_RNA) where: Base-Base interactions energy: -543.918 where: short stacking energy: -221.601 Base-Backbone interact. energy: -0.032 local terms energy: -248.174996 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -59.782 Dist. restrs. and SS energy: 1.073 (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: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -752.594541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.594541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.741152 (E_RNA) where: Base-Base interactions energy: -502.880 where: short stacking energy: -217.944 Base-Backbone interact. energy: -0.555 local terms energy: -250.306597 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -61.345 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: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1129.775734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.775734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.340203 (E_RNA) where: Base-Base interactions energy: -772.187 where: short stacking energy: -322.704 Base-Backbone interact. energy: -0.768 local terms energy: -357.384715 where: bonds (distance) C4'-P energy: -66.030 bonds (distance) P-C4' energy: -66.085 flat angles C4'-P-C4' energy: -77.095 flat angles P-C4'-P energy: -55.006 tors. eta vs tors. theta energy: -93.169 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: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1042.541976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.541976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.140583 (E_RNA) where: Base-Base interactions energy: -704.024 where: short stacking energy: -325.004 Base-Backbone interact. energy: -2.960 local terms energy: -336.156269 where: bonds (distance) C4'-P energy: -58.281 bonds (distance) P-C4' energy: -66.326 flat angles C4'-P-C4' energy: -72.526 flat angles P-C4'-P energy: -52.528 tors. eta vs tors. theta energy: -86.496 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: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1058.752714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.752714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.878877 (E_RNA) where: Base-Base interactions energy: -726.642 where: short stacking energy: -319.702 Base-Backbone interact. energy: -4.059 local terms energy: -329.177568 where: bonds (distance) C4'-P energy: -68.590 bonds (distance) P-C4' energy: -56.140 flat angles C4'-P-C4' energy: -72.299 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -90.051 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: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1003.772774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.772774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.556719 (E_RNA) where: Base-Base interactions energy: -684.740 where: short stacking energy: -296.341 Base-Backbone interact. energy: -0.214 local terms energy: -319.603107 where: bonds (distance) C4'-P energy: -55.111 bonds (distance) P-C4' energy: -64.248 flat angles C4'-P-C4' energy: -58.641 flat angles P-C4'-P energy: -49.504 tors. eta vs tors. theta energy: -92.098 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: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -911.390538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.390538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.179127 (E_RNA) where: Base-Base interactions energy: -606.514 where: short stacking energy: -269.841 Base-Backbone interact. energy: -0.175 local terms energy: -306.490452 where: bonds (distance) C4'-P energy: -61.130 bonds (distance) P-C4' energy: -59.005 flat angles C4'-P-C4' energy: -67.342 flat angles P-C4'-P energy: -41.902 tors. eta vs tors. theta energy: -77.112 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: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -916.457946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.457946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.623184 (E_RNA) where: Base-Base interactions energy: -649.407 where: short stacking energy: -280.160 Base-Backbone interact. energy: 0.758 local terms energy: -268.974243 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -57.561 flat angles C4'-P-C4' energy: -63.726 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -77.600 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: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -867.209715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.209715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.058488 (E_RNA) where: Base-Base interactions energy: -596.257 where: short stacking energy: -258.321 Base-Backbone interact. energy: 1.585 local terms energy: -273.386473 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -56.722 flat angles C4'-P-C4' energy: -67.313 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -63.476 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: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -827.773741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.773741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.139335 (E_RNA) where: Base-Base interactions energy: -547.684 where: short stacking energy: -237.007 Base-Backbone interact. energy: -1.380 local terms energy: -284.076014 where: bonds (distance) C4'-P energy: -56.945 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -71.223 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -60.498 Dist. restrs. and SS energy: 5.366 (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: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -767.286166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.286166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.080579 (E_RNA) where: Base-Base interactions energy: -532.674 where: short stacking energy: -231.176 Base-Backbone interact. energy: -2.237 local terms energy: -233.169809 where: bonds (distance) C4'-P energy: -54.211 bonds (distance) P-C4' energy: -56.261 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.794 (S_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: 386 Temperature: 1.350000 Total energy: -772.106763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.106763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.372929 (E_RNA) where: Base-Base interactions energy: -525.161 where: short stacking energy: -222.735 Base-Backbone interact. energy: 0.323 local terms energy: -248.535106 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -52.637 flat angles C4'-P-C4' energy: -50.944 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -58.467 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: 387 Temperature: 0.900000 Total energy: -1112.882941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.882941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.376803 (E_RNA) where: Base-Base interactions energy: -762.487 where: short stacking energy: -313.621 Base-Backbone interact. energy: -0.378 local terms energy: -350.512163 where: bonds (distance) C4'-P energy: -64.262 bonds (distance) P-C4' energy: -60.038 flat angles C4'-P-C4' energy: -73.413 flat angles P-C4'-P energy: -53.979 tors. eta vs tors. theta energy: -98.821 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1066.281923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.281923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.908623 (E_RNA) where: Base-Base interactions energy: -718.104 where: short stacking energy: -319.032 Base-Backbone interact. energy: -1.996 local terms energy: -346.808974 where: bonds (distance) C4'-P energy: -61.399 bonds (distance) P-C4' energy: -65.904 flat angles C4'-P-C4' energy: -70.642 flat angles P-C4'-P energy: -52.228 tors. eta vs tors. theta energy: -96.635 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: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -992.403435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.403435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.702018 (E_RNA) where: Base-Base interactions energy: -662.152 where: short stacking energy: -299.165 Base-Backbone interact. energy: -1.559 local terms energy: -330.990657 where: bonds (distance) C4'-P energy: -66.537 bonds (distance) P-C4' energy: -63.349 flat angles C4'-P-C4' energy: -77.702 flat angles P-C4'-P energy: -43.412 tors. eta vs tors. theta energy: -79.991 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: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1003.308027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.308027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.785108 (E_RNA) where: Base-Base interactions energy: -671.769 where: short stacking energy: -296.781 Base-Backbone interact. energy: -0.480 local terms energy: -332.536179 where: bonds (distance) C4'-P energy: -75.451 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -67.176 flat angles P-C4'-P energy: -48.956 tors. eta vs tors. theta energy: -86.776 Dist. restrs. and SS energy: 1.477 (S_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: 387 Temperature: 1.100000 Total energy: -917.072188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.072188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.520737 (E_RNA) where: Base-Base interactions energy: -634.277 where: short stacking energy: -270.170 Base-Backbone interact. energy: -0.365 local terms energy: -283.878313 where: bonds (distance) C4'-P energy: -64.150 bonds (distance) P-C4' energy: -57.822 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -67.701 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: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -945.970175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.970175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.694108 (E_RNA) where: Base-Base interactions energy: -641.566 where: short stacking energy: -260.844 Base-Backbone interact. energy: 2.111 local terms energy: -307.239120 where: bonds (distance) C4'-P energy: -66.858 bonds (distance) P-C4' energy: -61.652 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -52.825 tors. eta vs tors. theta energy: -72.610 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: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -864.575613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.575613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.262659 (E_RNA) where: Base-Base interactions energy: -614.920 where: short stacking energy: -266.838 Base-Backbone interact. energy: -1.644 local terms energy: -248.699206 where: bonds (distance) C4'-P energy: -49.538 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -65.966 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: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -794.020666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.020666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.244174 (E_RNA) where: Base-Base interactions energy: -544.385 where: short stacking energy: -232.525 Base-Backbone interact. energy: 0.300 local terms energy: -250.158500 where: bonds (distance) C4'-P energy: -60.543 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -60.160 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -44.529 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: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -796.745220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.745220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.820949 (E_RNA) where: Base-Base interactions energy: -538.513 where: short stacking energy: -228.735 Base-Backbone interact. energy: -0.758 local terms energy: -258.550200 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -65.495 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -61.309 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: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -778.209851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.209851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.818550 (E_RNA) where: Base-Base interactions energy: -531.899 where: short stacking energy: -213.246 Base-Backbone interact. energy: 0.802 local terms energy: -248.721917 where: bonds (distance) C4'-P energy: -54.036 bonds (distance) P-C4' energy: -57.664 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -54.034 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: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1121.316296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.316296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.222491 (E_RNA) where: Base-Base interactions energy: -765.337 where: short stacking energy: -319.204 Base-Backbone interact. energy: -1.485 local terms energy: -357.400989 where: bonds (distance) C4'-P energy: -67.069 bonds (distance) P-C4' energy: -62.384 flat angles C4'-P-C4' energy: -73.348 flat angles P-C4'-P energy: -59.196 tors. eta vs tors. theta energy: -95.404 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: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1059.934425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.934425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.014846 (E_RNA) where: Base-Base interactions energy: -715.268 where: short stacking energy: -302.399 Base-Backbone interact. energy: -0.752 local terms energy: -344.994786 where: bonds (distance) C4'-P energy: -59.363 bonds (distance) P-C4' energy: -60.509 flat angles C4'-P-C4' energy: -77.458 flat angles P-C4'-P energy: -53.950 tors. eta vs tors. theta energy: -93.715 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: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1019.546672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.546672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.316035 (E_RNA) where: Base-Base interactions energy: -686.780 where: short stacking energy: -299.542 Base-Backbone interact. energy: -0.551 local terms energy: -332.984209 where: bonds (distance) C4'-P energy: -66.700 bonds (distance) P-C4' energy: -68.231 flat angles C4'-P-C4' energy: -67.300 flat angles P-C4'-P energy: -47.194 tors. eta vs tors. theta energy: -83.559 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: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -972.022506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.022506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.306149 (E_RNA) where: Base-Base interactions energy: -659.453 where: short stacking energy: -285.651 Base-Backbone interact. energy: 0.234 local terms energy: -314.087164 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -62.083 flat angles C4'-P-C4' energy: -73.832 flat angles P-C4'-P energy: -51.354 tors. eta vs tors. theta energy: -76.217 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -910.224565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.224565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.405056 (E_RNA) where: Base-Base interactions energy: -605.572 where: short stacking energy: -265.793 Base-Backbone interact. energy: -0.514 local terms energy: -305.319240 where: bonds (distance) C4'-P energy: -54.717 bonds (distance) P-C4' energy: -68.179 flat angles C4'-P-C4' energy: -65.746 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -76.428 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: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -859.615253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.615253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.301519 (E_RNA) where: Base-Base interactions energy: -563.444 where: short stacking energy: -247.953 Base-Backbone interact. energy: -0.877 local terms energy: -295.980756 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -65.061 flat angles C4'-P-C4' energy: -69.479 flat angles P-C4'-P energy: -46.656 tors. eta vs tors. theta energy: -66.229 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: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -826.341119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.341119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.274210 (E_RNA) where: Base-Base interactions energy: -557.032 where: short stacking energy: -239.522 Base-Backbone interact. energy: -0.841 local terms energy: -270.400931 where: bonds (distance) C4'-P energy: -49.107 bonds (distance) P-C4' energy: -61.514 flat angles C4'-P-C4' energy: -66.632 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -62.262 Dist. restrs. and SS energy: 1.933 (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: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -798.015995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.015995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.489435 (E_RNA) where: Base-Base interactions energy: -550.598 where: short stacking energy: -224.703 Base-Backbone interact. energy: -0.583 local terms energy: -248.308264 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -56.125 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -39.127 tors. eta vs tors. theta energy: -54.758 Dist. restrs. and SS energy: 1.473 (S_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: 388 Temperature: 1.300000 Total energy: -795.697652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.697652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.622496 (E_RNA) where: Base-Base interactions energy: -534.880 where: short stacking energy: -219.092 Base-Backbone interact. energy: -1.018 local terms energy: -260.724539 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -44.563 tors. eta vs tors. theta energy: -53.289 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: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -785.146079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.146079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.396007 (E_RNA) where: Base-Base interactions energy: -533.954 where: short stacking energy: -224.895 Base-Backbone interact. energy: -1.106 local terms energy: -251.336109 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -70.476 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: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1128.058041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.058041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.121711 (E_RNA) where: Base-Base interactions energy: -782.928 where: short stacking energy: -315.777 Base-Backbone interact. energy: -1.893 local terms energy: -344.300062 where: bonds (distance) C4'-P energy: -64.625 bonds (distance) P-C4' energy: -65.662 flat angles C4'-P-C4' energy: -66.003 flat angles P-C4'-P energy: -53.814 tors. eta vs tors. theta energy: -94.196 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: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1065.033855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.033855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.164475 (E_RNA) where: Base-Base interactions energy: -708.732 where: short stacking energy: -301.456 Base-Backbone interact. energy: -1.937 local terms energy: -356.495182 where: bonds (distance) C4'-P energy: -68.524 bonds (distance) P-C4' energy: -68.767 flat angles C4'-P-C4' energy: -68.376 flat angles P-C4'-P energy: -52.900 tors. eta vs tors. theta energy: -97.929 Dist. restrs. and SS energy: 2.131 (S_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: 389 Temperature: 1.000000 Total energy: -1021.877657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.877657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.394829 (E_RNA) where: Base-Base interactions energy: -687.953 where: short stacking energy: -306.325 Base-Backbone interact. energy: -2.571 local terms energy: -331.871029 where: bonds (distance) C4'-P energy: -56.409 bonds (distance) P-C4' energy: -64.411 flat angles C4'-P-C4' energy: -72.048 flat angles P-C4'-P energy: -46.260 tors. eta vs tors. theta energy: -92.743 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: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -940.455646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.455646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.953623 (E_RNA) where: Base-Base interactions energy: -648.507 where: short stacking energy: -290.070 Base-Backbone interact. energy: 0.359 local terms energy: -292.805780 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -58.048 flat angles C4'-P-C4' energy: -67.526 flat angles P-C4'-P energy: -44.174 tors. eta vs tors. theta energy: -75.882 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: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -915.284591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.284591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.833653 (E_RNA) where: Base-Base interactions energy: -610.003 where: short stacking energy: -272.717 Base-Backbone interact. energy: -2.705 local terms energy: -303.126261 where: bonds (distance) C4'-P energy: -61.130 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -69.823 flat angles P-C4'-P energy: -49.495 tors. eta vs tors. theta energy: -73.710 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: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -900.701583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.701583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.562127 (E_RNA) where: Base-Base interactions energy: -617.742 where: short stacking energy: -266.637 Base-Backbone interact. energy: -0.356 local terms energy: -283.464262 where: bonds (distance) C4'-P energy: -53.885 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -63.402 flat angles P-C4'-P energy: -44.844 tors. eta vs tors. theta energy: -70.365 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: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -845.933130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.933130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.821042 (E_RNA) where: Base-Base interactions energy: -571.583 where: short stacking energy: -250.609 Base-Backbone interact. energy: -1.250 local terms energy: -273.988072 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -61.439 flat angles C4'-P-C4' energy: -60.457 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -64.730 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: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -833.820134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.820134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.411304 (E_RNA) where: Base-Base interactions energy: -567.317 where: short stacking energy: -242.352 Base-Backbone interact. energy: 0.843 local terms energy: -268.937531 where: bonds (distance) C4'-P energy: -58.659 bonds (distance) P-C4' energy: -60.229 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -56.885 Dist. restrs. and SS energy: 1.591 (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: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -767.964250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.964250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.699070 (E_RNA) where: Base-Base interactions energy: -513.004 where: short stacking energy: -221.876 Base-Backbone interact. energy: -0.922 local terms energy: -254.772681 where: bonds (distance) C4'-P energy: -53.217 bonds (distance) P-C4' energy: -63.981 flat angles C4'-P-C4' energy: -61.058 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -43.279 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: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -781.021997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.021997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.561332 (E_RNA) where: Base-Base interactions energy: -541.062 where: short stacking energy: -239.565 Base-Backbone interact. energy: -1.191 local terms energy: -240.308428 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -54.802 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -56.857 Dist. restrs. and SS energy: 1.539 (S_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: 390 Temperature: 0.900000 Total energy: -1123.638404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.638404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.004914 (E_RNA) where: Base-Base interactions energy: -764.793 where: short stacking energy: -328.446 Base-Backbone interact. energy: -0.979 local terms energy: -358.232810 where: bonds (distance) C4'-P energy: -69.860 bonds (distance) P-C4' energy: -63.023 flat angles C4'-P-C4' energy: -74.713 flat angles P-C4'-P energy: -52.451 tors. eta vs tors. theta energy: -98.185 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: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1049.187022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.187022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.391986 (E_RNA) where: Base-Base interactions energy: -717.329 where: short stacking energy: -295.953 Base-Backbone interact. energy: -1.087 local terms energy: -331.976206 where: bonds (distance) C4'-P energy: -60.950 bonds (distance) P-C4' energy: -64.917 flat angles C4'-P-C4' energy: -71.969 flat angles P-C4'-P energy: -45.909 tors. eta vs tors. theta energy: -88.231 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: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1010.576328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.576328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.061358 (E_RNA) where: Base-Base interactions energy: -668.943 where: short stacking energy: -323.551 Base-Backbone interact. energy: -1.301 local terms energy: -341.817272 where: bonds (distance) C4'-P energy: -56.524 bonds (distance) P-C4' energy: -68.281 flat angles C4'-P-C4' energy: -73.229 flat angles P-C4'-P energy: -49.633 tors. eta vs tors. theta energy: -94.152 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: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -937.014902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.014902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.956911 (E_RNA) where: Base-Base interactions energy: -633.788 where: short stacking energy: -270.534 Base-Backbone interact. energy: -0.898 local terms energy: -303.271811 where: bonds (distance) C4'-P energy: -65.840 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -63.309 flat angles P-C4'-P energy: -47.870 tors. eta vs tors. theta energy: -75.202 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: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -935.587136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.587136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.721162 (E_RNA) where: Base-Base interactions energy: -629.852 where: short stacking energy: -276.085 Base-Backbone interact. energy: -0.730 local terms energy: -306.139798 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -62.768 flat angles C4'-P-C4' energy: -68.204 flat angles P-C4'-P energy: -44.379 tors. eta vs tors. theta energy: -75.628 Dist. restrs. and SS energy: 1.134 (S_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: -936.703687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.703687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.503820 (E_RNA) where: Base-Base interactions energy: -633.604 where: short stacking energy: -265.378 Base-Backbone interact. energy: 0.489 local terms energy: -305.388613 where: bonds (distance) C4'-P energy: -56.224 bonds (distance) P-C4' energy: -64.912 flat angles C4'-P-C4' energy: -60.747 flat angles P-C4'-P energy: -45.223 tors. eta vs tors. theta energy: -78.282 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -862.294756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.294756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.904068 (E_RNA) where: Base-Base interactions energy: -592.130 where: short stacking energy: -265.286 Base-Backbone interact. energy: -2.408 local terms energy: -268.366292 where: bonds (distance) C4'-P energy: -60.529 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -73.666 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: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -831.913395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.913395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.655720 (E_RNA) where: Base-Base interactions energy: -564.415 where: short stacking energy: -238.993 Base-Backbone interact. energy: -1.075 local terms energy: -267.165727 where: bonds (distance) C4'-P energy: -64.341 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -63.516 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -65.301 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: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -805.444438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.444438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.716609 (E_RNA) where: Base-Base interactions energy: -532.331 where: short stacking energy: -245.365 Base-Backbone interact. energy: -0.581 local terms energy: -273.804352 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -66.380 flat angles P-C4'-P energy: -41.111 tors. eta vs tors. theta energy: -68.607 Dist. restrs. and SS energy: 1.272 (S_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: -758.799793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.799793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.210776 (E_RNA) where: Base-Base interactions energy: -521.529 where: short stacking energy: -214.879 Base-Backbone interact. energy: 1.180 local terms energy: -239.861202 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -64.775 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: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1129.784095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.784095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.409459 (E_RNA) where: Base-Base interactions energy: -776.361 where: short stacking energy: -328.529 Base-Backbone interact. energy: -0.857 local terms energy: -353.191574 where: bonds (distance) C4'-P energy: -64.931 bonds (distance) P-C4' energy: -69.289 flat angles C4'-P-C4' energy: -74.545 flat angles P-C4'-P energy: -44.822 tors. eta vs tors. theta energy: -99.605 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: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1039.165418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.165418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.866685 (E_RNA) where: Base-Base interactions energy: -706.053 where: short stacking energy: -321.560 Base-Backbone interact. energy: 0.629 local terms energy: -334.443560 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -61.694 flat angles C4'-P-C4' energy: -75.883 flat angles P-C4'-P energy: -56.807 tors. eta vs tors. theta energy: -90.336 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: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1055.521751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.521751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.423907 (E_RNA) where: Base-Base interactions energy: -719.797 where: short stacking energy: -287.651 Base-Backbone interact. energy: -2.119 local terms energy: -334.508102 where: bonds (distance) C4'-P energy: -56.752 bonds (distance) P-C4' energy: -65.193 flat angles C4'-P-C4' energy: -67.209 flat angles P-C4'-P energy: -52.221 tors. eta vs tors. theta energy: -93.133 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: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -996.638937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.638937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.594921 (E_RNA) where: Base-Base interactions energy: -679.189 where: short stacking energy: -314.627 Base-Backbone interact. energy: 0.007 local terms energy: -318.413045 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -67.112 flat angles C4'-P-C4' energy: -74.075 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -87.214 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: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -921.604381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.604381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.605438 (E_RNA) where: Base-Base interactions energy: -627.515 where: short stacking energy: -273.554 Base-Backbone interact. energy: -0.854 local terms energy: -294.236472 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -57.571 flat angles C4'-P-C4' energy: -75.921 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -79.309 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: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -904.641534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.641534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.545441 (E_RNA) where: Base-Base interactions energy: -612.778 where: short stacking energy: -273.565 Base-Backbone interact. energy: 1.933 local terms energy: -295.700680 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -64.201 flat angles C4'-P-C4' energy: -62.773 flat angles P-C4'-P energy: -40.826 tors. eta vs tors. theta energy: -73.726 Dist. restrs. and SS energy: 1.904 (S_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: -837.864791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.864791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.194228 (E_RNA) where: Base-Base interactions energy: -562.972 where: short stacking energy: -239.078 Base-Backbone interact. energy: -0.538 local terms energy: -274.683943 where: bonds (distance) C4'-P energy: -57.794 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -68.499 flat angles P-C4'-P energy: -38.951 tors. eta vs tors. theta energy: -63.321 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: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -811.186594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.186594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.725469 (E_RNA) where: Base-Base interactions energy: -546.504 where: short stacking energy: -218.951 Base-Backbone interact. energy: 0.374 local terms energy: -265.595674 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -58.752 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -53.667 tors. eta vs tors. theta energy: -53.632 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: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -779.957001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.957001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.729939 (E_RNA) where: Base-Base interactions energy: -530.673 where: short stacking energy: -240.048 Base-Backbone interact. energy: -1.138 local terms energy: -248.918861 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -59.652 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -52.346 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: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -751.230313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.230313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.187884 (E_RNA) where: Base-Base interactions energy: -501.339 where: short stacking energy: -213.514 Base-Backbone interact. energy: -1.258 local terms energy: -251.590596 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -62.771 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -54.597 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: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1077.595436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.595436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.817607 (E_RNA) where: Base-Base interactions energy: -733.117 where: short stacking energy: -310.030 Base-Backbone interact. energy: -2.257 local terms energy: -343.444548 where: bonds (distance) C4'-P energy: -67.124 bonds (distance) P-C4' energy: -63.631 flat angles C4'-P-C4' energy: -73.908 flat angles P-C4'-P energy: -48.155 tors. eta vs tors. theta energy: -90.627 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: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1109.223209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.223209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.647901 (E_RNA) where: Base-Base interactions energy: -765.437 where: short stacking energy: -331.311 Base-Backbone interact. energy: -1.324 local terms energy: -342.887019 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -65.493 flat angles C4'-P-C4' energy: -68.978 flat angles P-C4'-P energy: -54.499 tors. eta vs tors. theta energy: -99.661 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: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1056.484522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.484522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.400846 (E_RNA) where: Base-Base interactions energy: -728.373 where: short stacking energy: -311.979 Base-Backbone interact. energy: -1.222 local terms energy: -328.805697 where: bonds (distance) C4'-P energy: -63.366 bonds (distance) P-C4' energy: -56.931 flat angles C4'-P-C4' energy: -71.107 flat angles P-C4'-P energy: -48.015 tors. eta vs tors. theta energy: -89.386 Dist. restrs. and SS energy: 1.916 (S_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: 392 Temperature: 1.050000 Total energy: -944.912537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.912537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.119631 (E_RNA) where: Base-Base interactions energy: -655.230 where: short stacking energy: -286.314 Base-Backbone interact. energy: -1.569 local terms energy: -288.320145 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -64.348 flat angles C4'-P-C4' energy: -62.940 flat angles P-C4'-P energy: -47.821 tors. eta vs tors. theta energy: -66.435 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: 392 Temperature: 1.100000 Total energy: -932.476182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.476182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.194670 (E_RNA) where: Base-Base interactions energy: -611.478 where: short stacking energy: -283.850 Base-Backbone interact. energy: -1.028 local terms energy: -321.688653 where: bonds (distance) C4'-P energy: -67.279 bonds (distance) P-C4' energy: -55.757 flat angles C4'-P-C4' energy: -68.446 flat angles P-C4'-P energy: -43.490 tors. eta vs tors. theta energy: -86.717 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: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -872.999809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.999809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.743847 (E_RNA) where: Base-Base interactions energy: -586.036 where: short stacking energy: -258.275 Base-Backbone interact. energy: 2.240 local terms energy: -289.948179 where: bonds (distance) C4'-P energy: -58.933 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -64.146 flat angles P-C4'-P energy: -41.893 tors. eta vs tors. theta energy: -75.641 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: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -868.697205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.697205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.329375 (E_RNA) where: Base-Base interactions energy: -581.228 where: short stacking energy: -249.096 Base-Backbone interact. energy: -0.394 local terms energy: -287.706529 where: bonds (distance) C4'-P energy: -55.331 bonds (distance) P-C4' energy: -55.736 flat angles C4'-P-C4' energy: -57.031 flat angles P-C4'-P energy: -41.864 tors. eta vs tors. theta energy: -77.744 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: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -833.964929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.964929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.537720 (E_RNA) where: Base-Base interactions energy: -566.899 where: short stacking energy: -242.523 Base-Backbone interact. energy: -2.257 local terms energy: -265.381090 where: bonds (distance) C4'-P energy: -54.549 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -60.916 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -67.853 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: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -790.255320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.255320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.725433 (E_RNA) where: Base-Base interactions energy: -541.194 where: short stacking energy: -223.273 Base-Backbone interact. energy: 4.723 local terms energy: -254.253600 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -58.695 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -51.709 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: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -760.112721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.112721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.530190 (E_RNA) where: Base-Base interactions energy: -516.687 where: short stacking energy: -209.321 Base-Backbone interact. energy: 0.543 local terms energy: -245.385996 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -62.763 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -57.601 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: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1056.554681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.554681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.205907 (E_RNA) where: Base-Base interactions energy: -734.386 where: short stacking energy: -314.360 Base-Backbone interact. energy: -1.404 local terms energy: -321.416048 where: bonds (distance) C4'-P energy: -57.571 bonds (distance) P-C4' energy: -53.399 flat angles C4'-P-C4' energy: -73.627 flat angles P-C4'-P energy: -51.704 tors. eta vs tors. theta energy: -85.114 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: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1086.394051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.394051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.396746 (E_RNA) where: Base-Base interactions energy: -741.667 where: short stacking energy: -310.052 Base-Backbone interact. energy: -1.362 local terms energy: -344.367159 where: bonds (distance) C4'-P energy: -59.303 bonds (distance) P-C4' energy: -58.535 flat angles C4'-P-C4' energy: -74.373 flat angles P-C4'-P energy: -57.302 tors. eta vs tors. theta energy: -94.854 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: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1077.022986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.022986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.041302 (E_RNA) where: Base-Base interactions energy: -725.733 where: short stacking energy: -307.527 Base-Backbone interact. energy: -1.181 local terms energy: -351.127767 where: bonds (distance) C4'-P energy: -64.237 bonds (distance) P-C4' energy: -68.404 flat angles C4'-P-C4' energy: -75.692 flat angles P-C4'-P energy: -44.859 tors. eta vs tors. theta energy: -97.935 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: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -939.213396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.213396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.824680 (E_RNA) where: Base-Base interactions energy: -629.786 where: short stacking energy: -261.041 Base-Backbone interact. energy: -0.203 local terms energy: -309.835700 where: bonds (distance) C4'-P energy: -59.260 bonds (distance) P-C4' energy: -71.599 flat angles C4'-P-C4' energy: -65.885 flat angles P-C4'-P energy: -41.506 tors. eta vs tors. theta energy: -71.586 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: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -920.435001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.435001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.973826 (E_RNA) where: Base-Base interactions energy: -615.127 where: short stacking energy: -276.995 Base-Backbone interact. energy: -0.898 local terms energy: -306.948626 where: bonds (distance) C4'-P energy: -53.804 bonds (distance) P-C4' energy: -67.391 flat angles C4'-P-C4' energy: -61.151 flat angles P-C4'-P energy: -45.750 tors. eta vs tors. theta energy: -78.852 Dist. restrs. and SS energy: 2.539 (S_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: 393 Temperature: 1.150000 Total energy: -900.539437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.539437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.750008 (E_RNA) where: Base-Base interactions energy: -634.964 where: short stacking energy: -264.902 Base-Backbone interact. energy: -1.945 local terms energy: -264.841105 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -66.655 flat angles P-C4'-P energy: -47.732 tors. eta vs tors. theta energy: -62.619 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: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -876.389862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.389862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.215846 (E_RNA) where: Base-Base interactions energy: -574.739 where: short stacking energy: -243.744 Base-Backbone interact. energy: -0.389 local terms energy: -302.087966 where: bonds (distance) C4'-P energy: -52.804 bonds (distance) P-C4' energy: -69.049 flat angles C4'-P-C4' energy: -68.641 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -70.682 Dist. restrs. and SS energy: 0.826 (S_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: 393 Temperature: 1.250000 Total energy: -809.526868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.526868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.394639 (E_RNA) where: Base-Base interactions energy: -547.389 where: short stacking energy: -227.977 Base-Backbone interact. energy: -0.360 local terms energy: -262.645545 where: bonds (distance) C4'-P energy: -55.023 bonds (distance) P-C4' energy: -62.103 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -52.737 Dist. restrs. and SS energy: 0.868 (S_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: 393 Temperature: 1.300000 Total energy: -766.833251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.833251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.723008 (E_RNA) where: Base-Base interactions energy: -515.482 where: short stacking energy: -221.069 Base-Backbone interact. energy: -0.285 local terms energy: -252.956375 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -62.751 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -71.474 Dist. restrs. and SS energy: 1.890 (S_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: 393 Temperature: 1.350000 Total energy: -763.498391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.498391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.460841 (E_RNA) where: Base-Base interactions energy: -516.924 where: short stacking energy: -211.385 Base-Backbone interact. energy: -3.296 local terms energy: -244.241590 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -56.995 flat angles C4'-P-C4' energy: -50.239 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -56.130 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: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1126.417337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.417337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.174778 (E_RNA) where: Base-Base interactions energy: -771.716 where: short stacking energy: -333.153 Base-Backbone interact. energy: -2.093 local terms energy: -354.364984 where: bonds (distance) C4'-P energy: -62.747 bonds (distance) P-C4' energy: -58.697 flat angles C4'-P-C4' energy: -76.589 flat angles P-C4'-P energy: -52.459 tors. eta vs tors. theta energy: -103.873 Dist. restrs. and SS energy: 1.757 (S_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: 394 Temperature: 0.950000 Total energy: -1046.993988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.993988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.996455 (E_RNA) where: Base-Base interactions energy: -722.056 where: short stacking energy: -319.515 Base-Backbone interact. energy: 2.134 local terms energy: -328.074971 where: bonds (distance) C4'-P energy: -63.091 bonds (distance) P-C4' energy: -64.816 flat angles C4'-P-C4' energy: -71.234 flat angles P-C4'-P energy: -42.613 tors. eta vs tors. theta energy: -86.321 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: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1061.046131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.046131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.523176 (E_RNA) where: Base-Base interactions energy: -734.883 where: short stacking energy: -314.306 Base-Backbone interact. energy: -0.661 local terms energy: -326.978975 where: bonds (distance) C4'-P energy: -52.326 bonds (distance) P-C4' energy: -64.120 flat angles C4'-P-C4' energy: -60.491 flat angles P-C4'-P energy: -54.696 tors. eta vs tors. theta energy: -95.346 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -957.197351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.197351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.344370 (E_RNA) where: Base-Base interactions energy: -656.522 where: short stacking energy: -285.319 Base-Backbone interact. energy: -0.979 local terms energy: -303.843170 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -57.002 flat angles C4'-P-C4' energy: -69.186 flat angles P-C4'-P energy: -51.160 tors. eta vs tors. theta energy: -79.945 Dist. restrs. and SS energy: 4.147 (S_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: 394 Temperature: 1.100000 Total energy: -923.700514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.700514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.161620 (E_RNA) where: Base-Base interactions energy: -637.611 where: short stacking energy: -267.095 Base-Backbone interact. energy: -1.283 local terms energy: -285.267583 where: bonds (distance) C4'-P energy: -54.309 bonds (distance) P-C4' energy: -65.414 flat angles C4'-P-C4' energy: -60.187 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -66.856 Dist. restrs. and SS energy: 0.461 (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: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -892.021697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.021697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.523659 (E_RNA) where: Base-Base interactions energy: -613.813 where: short stacking energy: -267.820 Base-Backbone interact. energy: -1.387 local terms energy: -277.323587 where: bonds (distance) C4'-P energy: -51.360 bonds (distance) P-C4' energy: -52.295 flat angles C4'-P-C4' energy: -59.923 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -73.432 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: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -879.623058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.623058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.422801 (E_RNA) where: Base-Base interactions energy: -607.303 where: short stacking energy: -277.609 Base-Backbone interact. energy: -0.606 local terms energy: -273.514206 where: bonds (distance) C4'-P energy: -66.495 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -62.738 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -75.287 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -803.918202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.918202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.489272 (E_RNA) where: Base-Base interactions energy: -545.906 where: short stacking energy: -226.625 Base-Backbone interact. energy: -0.225 local terms energy: -258.358463 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -59.984 flat angles C4'-P-C4' energy: -58.127 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -61.748 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: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -777.902041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.902041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.989779 (E_RNA) where: Base-Base interactions energy: -534.395 where: short stacking energy: -217.138 Base-Backbone interact. energy: 0.981 local terms energy: -247.576290 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -63.333 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 3.088 (S_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: 394 Temperature: 1.350000 Total energy: -765.565207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.565207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.685157 (E_RNA) where: Base-Base interactions energy: -526.808 where: short stacking energy: -214.522 Base-Backbone interact. energy: -0.886 local terms energy: -238.991101 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -55.893 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: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1116.192528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.192528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.590285 (E_RNA) where: Base-Base interactions energy: -772.698 where: short stacking energy: -327.718 Base-Backbone interact. energy: -2.669 local terms energy: -341.223343 where: bonds (distance) C4'-P energy: -59.123 bonds (distance) P-C4' energy: -63.435 flat angles C4'-P-C4' energy: -70.902 flat angles P-C4'-P energy: -45.381 tors. eta vs tors. theta energy: -102.382 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: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1065.692976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.692976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.423168 (E_RNA) where: Base-Base interactions energy: -718.297 where: short stacking energy: -319.142 Base-Backbone interact. energy: -0.024 local terms energy: -348.102062 where: bonds (distance) C4'-P energy: -63.240 bonds (distance) P-C4' energy: -67.291 flat angles C4'-P-C4' energy: -67.070 flat angles P-C4'-P energy: -53.632 tors. eta vs tors. theta energy: -96.869 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: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1086.348294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.348294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.805846 (E_RNA) where: Base-Base interactions energy: -747.238 where: short stacking energy: -329.226 Base-Backbone interact. energy: -0.065 local terms energy: -339.502612 where: bonds (distance) C4'-P energy: -53.531 bonds (distance) P-C4' energy: -62.505 flat angles C4'-P-C4' energy: -72.977 flat angles P-C4'-P energy: -46.741 tors. eta vs tors. theta energy: -103.749 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: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -961.481941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.481941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.954994 (E_RNA) where: Base-Base interactions energy: -638.323 where: short stacking energy: -287.622 Base-Backbone interact. energy: -2.860 local terms energy: -321.771100 where: bonds (distance) C4'-P energy: -56.269 bonds (distance) P-C4' energy: -66.236 flat angles C4'-P-C4' energy: -68.042 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -91.263 Dist. restrs. and SS energy: 1.473 (S_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: 395 Temperature: 1.100000 Total energy: -939.552123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.552123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.673669 (E_RNA) where: Base-Base interactions energy: -642.410 where: short stacking energy: -271.480 Base-Backbone interact. energy: -0.269 local terms energy: -297.994317 where: bonds (distance) C4'-P energy: -55.797 bonds (distance) P-C4' energy: -59.168 flat angles C4'-P-C4' energy: -70.489 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -72.411 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: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -908.884094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.884094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.226045 (E_RNA) where: Base-Base interactions energy: -608.733 where: short stacking energy: -260.242 Base-Backbone interact. energy: -0.937 local terms energy: -299.556626 where: bonds (distance) C4'-P energy: -59.312 bonds (distance) P-C4' energy: -61.076 flat angles C4'-P-C4' energy: -62.363 flat angles P-C4'-P energy: -45.937 tors. eta vs tors. theta energy: -70.870 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: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -892.265425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.265425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.051310 (E_RNA) where: Base-Base interactions energy: -603.261 where: short stacking energy: -270.023 Base-Backbone interact. energy: -1.614 local terms energy: -288.176852 where: bonds (distance) C4'-P energy: -60.368 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -71.105 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -65.706 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: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -799.708353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.708353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.668901 (E_RNA) where: Base-Base interactions energy: -550.575 where: short stacking energy: -230.756 Base-Backbone interact. energy: -0.834 local terms energy: -251.259959 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -54.526 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -65.185 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -802.206697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.206697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.554884 (E_RNA) where: Base-Base interactions energy: -555.185 where: short stacking energy: -229.208 Base-Backbone interact. energy: 0.156 local terms energy: -248.525423 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -58.291 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -61.913 Dist. restrs. and SS energy: 1.348 (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: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -797.816090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.816090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.798292 (E_RNA) where: Base-Base interactions energy: -552.127 where: short stacking energy: -240.866 Base-Backbone interact. energy: 2.948 local terms energy: -249.619486 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -44.417 tors. eta vs tors. theta energy: -64.261 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: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1114.962799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.962799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.493134 (E_RNA) where: Base-Base interactions energy: -760.685 where: short stacking energy: -320.925 Base-Backbone interact. energy: -1.612 local terms energy: -353.196265 where: bonds (distance) C4'-P energy: -60.219 bonds (distance) P-C4' energy: -68.616 flat angles C4'-P-C4' energy: -73.320 flat angles P-C4'-P energy: -54.130 tors. eta vs tors. theta energy: -96.911 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: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1067.318010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.318010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.078753 (E_RNA) where: Base-Base interactions energy: -704.223 where: short stacking energy: -322.306 Base-Backbone interact. energy: -1.436 local terms energy: -362.419315 where: bonds (distance) C4'-P energy: -61.235 bonds (distance) P-C4' energy: -72.620 flat angles C4'-P-C4' energy: -78.499 flat angles P-C4'-P energy: -50.860 tors. eta vs tors. theta energy: -99.205 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: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1034.742599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.742599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.740349 (E_RNA) where: Base-Base interactions energy: -718.002 where: short stacking energy: -309.540 Base-Backbone interact. energy: -2.638 local terms energy: -315.100069 where: bonds (distance) C4'-P energy: -54.678 bonds (distance) P-C4' energy: -61.361 flat angles C4'-P-C4' energy: -69.240 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -93.755 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: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -952.777020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.777020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.308307 (E_RNA) where: Base-Base interactions energy: -653.167 where: short stacking energy: -291.633 Base-Backbone interact. energy: -1.197 local terms energy: -300.944518 where: bonds (distance) C4'-P energy: -59.081 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -66.008 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -84.190 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: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -955.548693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.548693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.452152 (E_RNA) where: Base-Base interactions energy: -647.750 where: short stacking energy: -295.836 Base-Backbone interact. energy: -1.034 local terms energy: -307.667370 where: bonds (distance) C4'-P energy: -56.288 bonds (distance) P-C4' energy: -62.093 flat angles C4'-P-C4' energy: -63.211 flat angles P-C4'-P energy: -42.997 tors. eta vs tors. theta energy: -83.079 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: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -909.860152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.860152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.641537 (E_RNA) where: Base-Base interactions energy: -633.469 where: short stacking energy: -270.370 Base-Backbone interact. energy: -1.000 local terms energy: -276.173273 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -62.051 flat angles P-C4'-P energy: -46.037 tors. eta vs tors. theta energy: -70.524 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: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -854.186081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.186081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.480575 (E_RNA) where: Base-Base interactions energy: -574.033 where: short stacking energy: -242.623 Base-Backbone interact. energy: -0.838 local terms energy: -280.609227 where: bonds (distance) C4'-P energy: -59.504 bonds (distance) P-C4' energy: -67.223 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -62.637 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: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -790.360486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.360486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.130003 (E_RNA) where: Base-Base interactions energy: -542.881 where: short stacking energy: -239.489 Base-Backbone interact. energy: -0.744 local terms energy: -247.505449 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -63.881 flat angles C4'-P-C4' energy: -58.978 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -54.162 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: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -780.826173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.826173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.498821 (E_RNA) where: Base-Base interactions energy: -536.628 where: short stacking energy: -231.384 Base-Backbone interact. energy: -1.451 local terms energy: -243.420319 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -53.831 flat angles C4'-P-C4' energy: -58.362 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -56.106 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: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -744.808215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.808215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.102073 (E_RNA) where: Base-Base interactions energy: -505.081 where: short stacking energy: -202.077 Base-Backbone interact. energy: -1.550 local terms energy: -243.470718 where: bonds (distance) C4'-P energy: -60.481 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1107.184864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.184864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.588259 (E_RNA) where: Base-Base interactions energy: -757.537 where: short stacking energy: -316.431 Base-Backbone interact. energy: -0.807 local terms energy: -349.243674 where: bonds (distance) C4'-P energy: -69.081 bonds (distance) P-C4' energy: -51.729 flat angles C4'-P-C4' energy: -75.069 flat angles P-C4'-P energy: -49.645 tors. eta vs tors. theta energy: -103.719 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: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1049.293481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.293481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.638156 (E_RNA) where: Base-Base interactions energy: -698.196 where: short stacking energy: -306.492 Base-Backbone interact. energy: -2.933 local terms energy: -349.509728 where: bonds (distance) C4'-P energy: -69.425 bonds (distance) P-C4' energy: -62.148 flat angles C4'-P-C4' energy: -71.162 flat angles P-C4'-P energy: -52.958 tors. eta vs tors. theta energy: -93.817 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: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1051.280946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.280946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.122438 (E_RNA) where: Base-Base interactions energy: -715.091 where: short stacking energy: -326.241 Base-Backbone interact. energy: -3.389 local terms energy: -333.642119 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -60.349 flat angles C4'-P-C4' energy: -73.298 flat angles P-C4'-P energy: -52.410 tors. eta vs tors. theta energy: -96.074 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: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -972.904588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.904588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.773566 (E_RNA) where: Base-Base interactions energy: -659.544 where: short stacking energy: -303.685 Base-Backbone interact. energy: -1.315 local terms energy: -313.914288 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -66.202 flat angles C4'-P-C4' energy: -71.119 flat angles P-C4'-P energy: -43.222 tors. eta vs tors. theta energy: -85.676 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -945.540915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.540915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.018023 (E_RNA) where: Base-Base interactions energy: -655.007 where: short stacking energy: -297.283 Base-Backbone interact. energy: -2.413 local terms energy: -288.598209 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -57.885 flat angles C4'-P-C4' energy: -60.513 flat angles P-C4'-P energy: -44.995 tors. eta vs tors. theta energy: -73.648 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: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -912.154233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.154233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.844814 (E_RNA) where: Base-Base interactions energy: -622.649 where: short stacking energy: -262.425 Base-Backbone interact. energy: -0.796 local terms energy: -290.400505 where: bonds (distance) C4'-P energy: -54.398 bonds (distance) P-C4' energy: -63.880 flat angles C4'-P-C4' energy: -65.711 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -68.195 Dist. restrs. and SS energy: 1.691 (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: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -869.768674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.768674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.045133 (E_RNA) where: Base-Base interactions energy: -589.013 where: short stacking energy: -256.361 Base-Backbone interact. energy: 0.122 local terms energy: -282.154195 where: bonds (distance) C4'-P energy: -60.683 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -59.707 flat angles P-C4'-P energy: -45.137 tors. eta vs tors. theta energy: -62.372 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: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -812.358193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.358193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.679249 (E_RNA) where: Base-Base interactions energy: -563.097 where: short stacking energy: -235.944 Base-Backbone interact. energy: 0.318 local terms energy: -250.900217 where: bonds (distance) C4'-P energy: -55.650 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -62.113 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -50.191 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: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -755.181995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.181995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.073311 (E_RNA) where: Base-Base interactions energy: -518.454 where: short stacking energy: -215.175 Base-Backbone interact. energy: -1.834 local terms energy: -235.785964 where: bonds (distance) C4'-P energy: -48.726 bonds (distance) P-C4' energy: -55.620 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -45.530 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: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -740.912392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.912392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.834771 (E_RNA) where: Base-Base interactions energy: -501.190 where: short stacking energy: -212.140 Base-Backbone interact. energy: 2.570 local terms energy: -243.214877 where: bonds (distance) C4'-P energy: -52.198 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -58.781 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -49.152 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: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1106.878280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.878280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.932657 (E_RNA) where: Base-Base interactions energy: -765.800 where: short stacking energy: -323.404 Base-Backbone interact. energy: -1.551 local terms energy: -340.580952 where: bonds (distance) C4'-P energy: -57.331 bonds (distance) P-C4' energy: -60.616 flat angles C4'-P-C4' energy: -75.382 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -103.497 Dist. restrs. and SS energy: 1.054 (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: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1045.372090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.372090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.071117 (E_RNA) where: Base-Base interactions energy: -720.727 where: short stacking energy: -319.220 Base-Backbone interact. energy: -1.227 local terms energy: -324.116594 where: bonds (distance) C4'-P energy: -56.530 bonds (distance) P-C4' energy: -67.215 flat angles C4'-P-C4' energy: -65.215 flat angles P-C4'-P energy: -47.016 tors. eta vs tors. theta energy: -88.142 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: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1033.595013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.595013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.637538 (E_RNA) where: Base-Base interactions energy: -711.704 where: short stacking energy: -312.377 Base-Backbone interact. energy: -0.833 local terms energy: -322.101401 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -60.182 flat angles C4'-P-C4' energy: -70.150 flat angles P-C4'-P energy: -52.267 tors. eta vs tors. theta energy: -88.449 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: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -989.033168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.033168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.251855 (E_RNA) where: Base-Base interactions energy: -670.554 where: short stacking energy: -300.737 Base-Backbone interact. energy: -1.377 local terms energy: -318.321549 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -60.457 flat angles C4'-P-C4' energy: -69.102 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -96.445 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: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -934.689505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.689505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.133742 (E_RNA) where: Base-Base interactions energy: -631.813 where: short stacking energy: -267.877 Base-Backbone interact. energy: -2.698 local terms energy: -301.622776 where: bonds (distance) C4'-P energy: -57.666 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -65.446 flat angles P-C4'-P energy: -44.644 tors. eta vs tors. theta energy: -76.062 Dist. restrs. and SS energy: 1.444 (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: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -919.951319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.951319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.312603 (E_RNA) where: Base-Base interactions energy: -614.129 where: short stacking energy: -269.427 Base-Backbone interact. energy: -0.861 local terms energy: -306.322679 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -66.912 flat angles C4'-P-C4' energy: -69.569 flat angles P-C4'-P energy: -48.728 tors. eta vs tors. theta energy: -73.555 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: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -821.875378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.875378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.507411 (E_RNA) where: Base-Base interactions energy: -572.031 where: short stacking energy: -242.129 Base-Backbone interact. energy: -1.047 local terms energy: -249.428566 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -57.843 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -60.640 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: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -820.908396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.908396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.545021 (E_RNA) where: Base-Base interactions energy: -548.275 where: short stacking energy: -232.727 Base-Backbone interact. energy: -1.536 local terms energy: -272.734124 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -66.461 flat angles P-C4'-P energy: -45.628 tors. eta vs tors. theta energy: -57.249 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: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -781.407179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.407179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.098495 (E_RNA) where: Base-Base interactions energy: -538.455 where: short stacking energy: -234.901 Base-Backbone interact. energy: -0.916 local terms energy: -243.727736 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -56.644 Dist. restrs. and SS energy: 1.691 (S_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: 398 Temperature: 1.350000 Total energy: -747.855951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.855951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.160915 (E_RNA) where: Base-Base interactions energy: -518.646 where: short stacking energy: -204.285 Base-Backbone interact. energy: 0.818 local terms energy: -231.333012 where: bonds (distance) C4'-P energy: -49.965 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -63.055 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1113.609643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.609643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.483156 (E_RNA) where: Base-Base interactions energy: -751.511 where: short stacking energy: -318.519 Base-Backbone interact. energy: -2.072 local terms energy: -360.900524 where: bonds (distance) C4'-P energy: -71.239 bonds (distance) P-C4' energy: -67.234 flat angles C4'-P-C4' energy: -74.724 flat angles P-C4'-P energy: -48.578 tors. eta vs tors. theta energy: -99.126 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: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1059.940943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.940943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.679416 (E_RNA) where: Base-Base interactions energy: -731.468 where: short stacking energy: -329.285 Base-Backbone interact. energy: -3.334 local terms energy: -325.877285 where: bonds (distance) C4'-P energy: -58.622 bonds (distance) P-C4' energy: -57.202 flat angles C4'-P-C4' energy: -73.277 flat angles P-C4'-P energy: -48.953 tors. eta vs tors. theta energy: -87.823 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: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1014.899543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.899543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.821536 (E_RNA) where: Base-Base interactions energy: -685.453 where: short stacking energy: -306.068 Base-Backbone interact. energy: 0.380 local terms energy: -330.747989 where: bonds (distance) C4'-P energy: -60.016 bonds (distance) P-C4' energy: -58.148 flat angles C4'-P-C4' energy: -74.609 flat angles P-C4'-P energy: -48.073 tors. eta vs tors. theta energy: -89.901 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: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -994.682604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.682604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.907169 (E_RNA) where: Base-Base interactions energy: -675.065 where: short stacking energy: -310.401 Base-Backbone interact. energy: 0.127 local terms energy: -320.969529 where: bonds (distance) C4'-P energy: -61.655 bonds (distance) P-C4' energy: -65.430 flat angles C4'-P-C4' energy: -69.377 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -86.254 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: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -935.218588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.218588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.904061 (E_RNA) where: Base-Base interactions energy: -639.510 where: short stacking energy: -260.222 Base-Backbone interact. energy: -0.491 local terms energy: -296.902477 where: bonds (distance) C4'-P energy: -59.386 bonds (distance) P-C4' energy: -64.334 flat angles C4'-P-C4' energy: -61.741 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -72.478 Dist. restrs. and SS energy: 1.685 (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: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -939.412150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.412150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.204083 (E_RNA) where: Base-Base interactions energy: -634.752 where: short stacking energy: -296.859 Base-Backbone interact. energy: -0.579 local terms energy: -304.872899 where: bonds (distance) C4'-P energy: -59.825 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -75.599 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -82.262 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: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -879.010226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.010226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.931616 (E_RNA) where: Base-Base interactions energy: -603.511 where: short stacking energy: -275.157 Base-Backbone interact. energy: -1.266 local terms energy: -275.153826 where: bonds (distance) C4'-P energy: -64.222 bonds (distance) P-C4' energy: -50.211 flat angles C4'-P-C4' energy: -59.699 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -74.634 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: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -832.090054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.090054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.534218 (E_RNA) where: Base-Base interactions energy: -563.040 where: short stacking energy: -235.490 Base-Backbone interact. energy: 0.024 local terms energy: -270.518138 where: bonds (distance) C4'-P energy: -55.229 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -74.318 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -815.191307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.191307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.932093 (E_RNA) where: Base-Base interactions energy: -539.888 where: short stacking energy: -237.109 Base-Backbone interact. energy: -0.124 local terms energy: -275.920692 where: bonds (distance) C4'-P energy: -58.902 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -67.373 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -59.923 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: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -747.430274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.430274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.500842 (E_RNA) where: Base-Base interactions energy: -498.188 where: short stacking energy: -203.749 Base-Backbone interact. energy: 1.045 local terms energy: -253.357863 where: bonds (distance) C4'-P energy: -56.143 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -46.975 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1121.335347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.335347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.067483 (E_RNA) where: Base-Base interactions energy: -771.353 where: short stacking energy: -303.401 Base-Backbone interact. energy: -1.118 local terms energy: -349.596402 where: bonds (distance) C4'-P energy: -65.959 bonds (distance) P-C4' energy: -66.631 flat angles C4'-P-C4' energy: -72.688 flat angles P-C4'-P energy: -49.653 tors. eta vs tors. theta energy: -94.665 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: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1033.012863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.012863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.651712 (E_RNA) where: Base-Base interactions energy: -696.503 where: short stacking energy: -294.957 Base-Backbone interact. energy: 1.055 local terms energy: -338.203665 where: bonds (distance) C4'-P energy: -62.403 bonds (distance) P-C4' energy: -65.580 flat angles C4'-P-C4' energy: -77.138 flat angles P-C4'-P energy: -46.000 tors. eta vs tors. theta energy: -87.083 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: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1021.224974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.224974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.851386 (E_RNA) where: Base-Base interactions energy: -695.816 where: short stacking energy: -315.457 Base-Backbone interact. energy: -0.109 local terms energy: -325.926199 where: bonds (distance) C4'-P energy: -60.491 bonds (distance) P-C4' energy: -60.538 flat angles C4'-P-C4' energy: -66.093 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -92.382 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: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -988.266507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.266507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.738715 (E_RNA) where: Base-Base interactions energy: -676.467 where: short stacking energy: -295.379 Base-Backbone interact. energy: -1.362 local terms energy: -310.909085 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -63.543 flat angles C4'-P-C4' energy: -71.712 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -79.517 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: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -933.762570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.762570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.226741 (E_RNA) where: Base-Base interactions energy: -622.648 where: short stacking energy: -277.378 Base-Backbone interact. energy: -1.275 local terms energy: -310.303099 where: bonds (distance) C4'-P energy: -62.773 bonds (distance) P-C4' energy: -68.971 flat angles C4'-P-C4' energy: -68.378 flat angles P-C4'-P energy: -39.346 tors. eta vs tors. theta energy: -70.836 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: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -902.009552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.009552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.334457 (E_RNA) where: Base-Base interactions energy: -623.787 where: short stacking energy: -264.991 Base-Backbone interact. energy: -3.013 local terms energy: -276.534614 where: bonds (distance) C4'-P energy: -62.472 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -67.921 Dist. restrs. and SS energy: 1.325 (S_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: 400 Temperature: 1.200000 Total energy: -853.259153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.259153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.390953 (E_RNA) where: Base-Base interactions energy: -573.546 where: short stacking energy: -230.908 Base-Backbone interact. energy: 0.232 local terms energy: -281.076840 where: bonds (distance) C4'-P energy: -54.584 bonds (distance) P-C4' energy: -52.343 flat angles C4'-P-C4' energy: -65.175 flat angles P-C4'-P energy: -43.327 tors. eta vs tors. theta energy: -65.649 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: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -817.994310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.994310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.021606 (E_RNA) where: Base-Base interactions energy: -539.114 where: short stacking energy: -234.705 Base-Backbone interact. energy: 0.660 local terms energy: -280.567054 where: bonds (distance) C4'-P energy: -59.686 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -68.496 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -70.607 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: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -809.083964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.083964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.712335 (E_RNA) where: Base-Base interactions energy: -553.473 where: short stacking energy: -241.218 Base-Backbone interact. energy: -0.631 local terms energy: -256.608167 where: bonds (distance) C4'-P energy: -57.343 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -59.986 flat angles P-C4'-P energy: -39.928 tors. eta vs tors. theta energy: -55.985 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: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -765.876049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.876049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.448967 (E_RNA) where: Base-Base interactions energy: -523.837 where: short stacking energy: -220.466 Base-Backbone interact. energy: 1.164 local terms energy: -244.776689 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -57.707 flat angles C4'-P-C4' energy: -54.250 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -55.538 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1122.867230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.867230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.590111 (E_RNA) where: Base-Base interactions energy: -778.443 where: short stacking energy: -332.331 Base-Backbone interact. energy: 0.860 local terms energy: -347.006286 where: bonds (distance) C4'-P energy: -61.688 bonds (distance) P-C4' energy: -55.620 flat angles C4'-P-C4' energy: -72.562 flat angles P-C4'-P energy: -59.734 tors. eta vs tors. theta energy: -97.402 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: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1052.414580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.414580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.182159 (E_RNA) where: Base-Base interactions energy: -708.432 where: short stacking energy: -313.558 Base-Backbone interact. energy: -1.841 local terms energy: -342.909740 where: bonds (distance) C4'-P energy: -57.898 bonds (distance) P-C4' energy: -64.567 flat angles C4'-P-C4' energy: -72.448 flat angles P-C4'-P energy: -48.627 tors. eta vs tors. theta energy: -99.370 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: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1040.718946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.718946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.877334 (E_RNA) where: Base-Base interactions energy: -731.628 where: short stacking energy: -335.351 Base-Backbone interact. energy: -0.767 local terms energy: -308.482502 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -54.768 flat angles C4'-P-C4' energy: -63.029 flat angles P-C4'-P energy: -46.137 tors. eta vs tors. theta energy: -96.045 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: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -974.511876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.511876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.790392 (E_RNA) where: Base-Base interactions energy: -677.215 where: short stacking energy: -289.844 Base-Backbone interact. energy: -0.265 local terms energy: -298.310769 where: bonds (distance) C4'-P energy: -55.311 bonds (distance) P-C4' energy: -64.914 flat angles C4'-P-C4' energy: -67.059 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -79.010 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: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -929.542113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.542113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.993048 (E_RNA) where: Base-Base interactions energy: -640.564 where: short stacking energy: -292.734 Base-Backbone interact. energy: 0.377 local terms energy: -289.806066 where: bonds (distance) C4'-P energy: -61.746 bonds (distance) P-C4' energy: -52.491 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -45.179 tors. eta vs tors. theta energy: -72.921 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: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -891.035628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.035628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.007831 (E_RNA) where: Base-Base interactions energy: -593.198 where: short stacking energy: -243.478 Base-Backbone interact. energy: -0.149 local terms energy: -298.660387 where: bonds (distance) C4'-P energy: -60.632 bonds (distance) P-C4' energy: -62.373 flat angles C4'-P-C4' energy: -65.515 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -68.912 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: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -881.904314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.904314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.078404 (E_RNA) where: Base-Base interactions energy: -593.055 where: short stacking energy: -243.175 Base-Backbone interact. energy: -0.349 local terms energy: -290.674952 where: bonds (distance) C4'-P energy: -59.452 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -60.784 flat angles P-C4'-P energy: -43.983 tors. eta vs tors. theta energy: -76.082 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: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -804.008042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.008042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.676590 (E_RNA) where: Base-Base interactions energy: -533.042 where: short stacking energy: -233.918 Base-Backbone interact. energy: -0.525 local terms energy: -271.109802 where: bonds (distance) C4'-P energy: -57.452 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -68.476 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -55.693 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: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -773.616636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.616636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.549523 (E_RNA) where: Base-Base interactions energy: -531.066 where: short stacking energy: -227.063 Base-Backbone interact. energy: -1.995 local terms energy: -241.488740 where: bonds (distance) C4'-P energy: -54.598 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -53.412 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -40.193 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: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -747.584082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.584082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.873922 (E_RNA) where: Base-Base interactions energy: -506.770 where: short stacking energy: -216.170 Base-Backbone interact. energy: 2.593 local terms energy: -244.696834 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -54.916 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -45.697 tors. eta vs tors. theta energy: -43.904 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: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1119.816753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.816753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.431520 (E_RNA) where: Base-Base interactions energy: -761.346 where: short stacking energy: -323.267 Base-Backbone interact. energy: -1.087 local terms energy: -357.998673 where: bonds (distance) C4'-P energy: -70.991 bonds (distance) P-C4' energy: -60.327 flat angles C4'-P-C4' energy: -72.097 flat angles P-C4'-P energy: -50.611 tors. eta vs tors. theta energy: -103.973 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: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1058.859712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.859712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.046703 (E_RNA) where: Base-Base interactions energy: -715.200 where: short stacking energy: -303.196 Base-Backbone interact. energy: 0.541 local terms energy: -344.387919 where: bonds (distance) C4'-P energy: -59.954 bonds (distance) P-C4' energy: -65.894 flat angles C4'-P-C4' energy: -72.473 flat angles P-C4'-P energy: -59.142 tors. eta vs tors. theta energy: -86.924 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: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1017.343442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.343442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.817860 (E_RNA) where: Base-Base interactions energy: -689.670 where: short stacking energy: -305.979 Base-Backbone interact. energy: -3.529 local terms energy: -324.619025 where: bonds (distance) C4'-P energy: -64.244 bonds (distance) P-C4' energy: -55.927 flat angles C4'-P-C4' energy: -60.262 flat angles P-C4'-P energy: -49.818 tors. eta vs tors. theta energy: -94.368 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: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -996.857056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.857056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.510609 (E_RNA) where: Base-Base interactions energy: -673.831 where: short stacking energy: -313.847 Base-Backbone interact. energy: -0.544 local terms energy: -323.135172 where: bonds (distance) C4'-P energy: -52.598 bonds (distance) P-C4' energy: -66.313 flat angles C4'-P-C4' energy: -63.480 flat angles P-C4'-P energy: -49.459 tors. eta vs tors. theta energy: -91.285 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: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -923.921052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.921052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.555691 (E_RNA) where: Base-Base interactions energy: -609.749 where: short stacking energy: -278.106 Base-Backbone interact. energy: -0.281 local terms energy: -314.525669 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -64.100 flat angles C4'-P-C4' energy: -68.957 flat angles P-C4'-P energy: -57.460 tors. eta vs tors. theta energy: -73.334 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: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -902.411541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.411541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.477506 (E_RNA) where: Base-Base interactions energy: -628.740 where: short stacking energy: -280.057 Base-Backbone interact. energy: -1.787 local terms energy: -272.950323 where: bonds (distance) C4'-P energy: -58.318 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -61.784 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -73.321 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: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -863.368105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.368105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.337741 (E_RNA) where: Base-Base interactions energy: -565.591 where: short stacking energy: -254.662 Base-Backbone interact. energy: -0.784 local terms energy: -297.962596 where: bonds (distance) C4'-P energy: -61.095 bonds (distance) P-C4' energy: -58.518 flat angles C4'-P-C4' energy: -64.428 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -75.868 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: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -846.722504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.722504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.412098 (E_RNA) where: Base-Base interactions energy: -574.985 where: short stacking energy: -253.464 Base-Backbone interact. energy: -1.171 local terms energy: -271.255742 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -67.061 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -73.230 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: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -783.136080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.136080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.678629 (E_RNA) where: Base-Base interactions energy: -526.248 where: short stacking energy: -232.368 Base-Backbone interact. energy: -0.014 local terms energy: -258.416730 where: bonds (distance) C4'-P energy: -62.563 bonds (distance) P-C4' energy: -51.567 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 1.543 (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: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -752.086503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.086503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.070078 (E_RNA) where: Base-Base interactions energy: -518.066 where: short stacking energy: -237.745 Base-Backbone interact. energy: -2.312 local terms energy: -233.692190 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -56.406 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1115.436326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.436326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.254994 (E_RNA) where: Base-Base interactions energy: -780.645 where: short stacking energy: -335.717 Base-Backbone interact. energy: -1.678 local terms energy: -334.932468 where: bonds (distance) C4'-P energy: -58.429 bonds (distance) P-C4' energy: -57.835 flat angles C4'-P-C4' energy: -67.664 flat angles P-C4'-P energy: -50.439 tors. eta vs tors. theta energy: -100.566 Dist. restrs. and SS energy: 1.819 (S_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: 403 Temperature: 0.950000 Total energy: -1091.469907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.469907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.280014 (E_RNA) where: Base-Base interactions energy: -751.537 where: short stacking energy: -331.835 Base-Backbone interact. energy: -1.053 local terms energy: -339.689880 where: bonds (distance) C4'-P energy: -56.394 bonds (distance) P-C4' energy: -65.234 flat angles C4'-P-C4' energy: -70.077 flat angles P-C4'-P energy: -52.340 tors. eta vs tors. theta energy: -95.644 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: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1005.741014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.741014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.190860 (E_RNA) where: Base-Base interactions energy: -688.865 where: short stacking energy: -312.031 Base-Backbone interact. energy: 4.479 local terms energy: -321.804797 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -65.831 flat angles C4'-P-C4' energy: -69.748 flat angles P-C4'-P energy: -49.064 tors. eta vs tors. theta energy: -86.889 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: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -958.680467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.680467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.966234 (E_RNA) where: Base-Base interactions energy: -645.160 where: short stacking energy: -277.870 Base-Backbone interact. energy: -0.558 local terms energy: -314.248264 where: bonds (distance) C4'-P energy: -64.275 bonds (distance) P-C4' energy: -70.525 flat angles C4'-P-C4' energy: -59.445 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -83.523 Dist. restrs. and SS energy: 1.286 (S_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: 403 Temperature: 1.100000 Total energy: -944.786205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.786205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.296588 (E_RNA) where: Base-Base interactions energy: -653.430 where: short stacking energy: -296.507 Base-Backbone interact. energy: -0.354 local terms energy: -292.513073 where: bonds (distance) C4'-P energy: -54.622 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -67.185 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -71.664 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: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -904.299397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.299397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.261821 (E_RNA) where: Base-Base interactions energy: -619.763 where: short stacking energy: -276.594 Base-Backbone interact. energy: -0.383 local terms energy: -285.115821 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -56.920 flat angles C4'-P-C4' energy: -67.621 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -76.297 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: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -848.375040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.375040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.740993 (E_RNA) where: Base-Base interactions energy: -571.241 where: short stacking energy: -263.754 Base-Backbone interact. energy: -0.669 local terms energy: -277.831474 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -67.890 flat angles P-C4'-P energy: -40.031 tors. eta vs tors. theta energy: -68.306 Dist. restrs. and SS energy: 1.366 (S_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: 403 Temperature: 1.250000 Total energy: -797.154550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.154550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.556670 (E_RNA) where: Base-Base interactions energy: -532.815 where: short stacking energy: -221.269 Base-Backbone interact. energy: -0.539 local terms energy: -266.202931 where: bonds (distance) C4'-P energy: -61.134 bonds (distance) P-C4' energy: -55.439 flat angles C4'-P-C4' energy: -56.920 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -802.472428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.472428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.347705 (E_RNA) where: Base-Base interactions energy: -541.834 where: short stacking energy: -216.257 Base-Backbone interact. energy: -0.286 local terms energy: -261.227853 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -55.193 flat angles C4'-P-C4' energy: -60.910 flat angles P-C4'-P energy: -45.338 tors. eta vs tors. theta energy: -53.815 Dist. restrs. and SS energy: 0.875 (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: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -757.460101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.460101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.201827 (E_RNA) where: Base-Base interactions energy: -519.465 where: short stacking energy: -218.372 Base-Backbone interact. energy: 2.132 local terms energy: -240.868145 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -56.542 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -53.479 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: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1122.652321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.652321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.765996 (E_RNA) where: Base-Base interactions energy: -759.640 where: short stacking energy: -324.596 Base-Backbone interact. energy: -2.255 local terms energy: -361.870957 where: bonds (distance) C4'-P energy: -64.723 bonds (distance) P-C4' energy: -66.819 flat angles C4'-P-C4' energy: -75.509 flat angles P-C4'-P energy: -52.618 tors. eta vs tors. theta energy: -102.201 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: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1083.886811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.886811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.530159 (E_RNA) where: Base-Base interactions energy: -741.668 where: short stacking energy: -342.565 Base-Backbone interact. energy: -1.312 local terms energy: -341.550080 where: bonds (distance) C4'-P energy: -59.964 bonds (distance) P-C4' energy: -61.256 flat angles C4'-P-C4' energy: -74.676 flat angles P-C4'-P energy: -50.571 tors. eta vs tors. theta energy: -95.083 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: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1017.401527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.401527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.775317 (E_RNA) where: Base-Base interactions energy: -683.988 where: short stacking energy: -302.006 Base-Backbone interact. energy: -2.173 local terms energy: -331.614649 where: bonds (distance) C4'-P energy: -64.134 bonds (distance) P-C4' energy: -63.569 flat angles C4'-P-C4' energy: -69.405 flat angles P-C4'-P energy: -53.203 tors. eta vs tors. theta energy: -81.304 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: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -968.100240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.100240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.560707 (E_RNA) where: Base-Base interactions energy: -642.173 where: short stacking energy: -288.607 Base-Backbone interact. energy: 1.366 local terms energy: -327.753145 where: bonds (distance) C4'-P energy: -56.841 bonds (distance) P-C4' energy: -62.147 flat angles C4'-P-C4' energy: -70.965 flat angles P-C4'-P energy: -44.574 tors. eta vs tors. theta energy: -93.226 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: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -938.220081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.220081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.641035 (E_RNA) where: Base-Base interactions energy: -628.814 where: short stacking energy: -286.890 Base-Backbone interact. energy: -1.967 local terms energy: -307.860571 where: bonds (distance) C4'-P energy: -53.163 bonds (distance) P-C4' energy: -53.740 flat angles C4'-P-C4' energy: -73.136 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -88.159 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: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -916.522513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.522513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.613031 (E_RNA) where: Base-Base interactions energy: -614.198 where: short stacking energy: -256.638 Base-Backbone interact. energy: 0.314 local terms energy: -303.729011 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -67.125 flat angles C4'-P-C4' energy: -68.310 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -75.447 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: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -847.382842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.382842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.494328 (E_RNA) where: Base-Base interactions energy: -569.037 where: short stacking energy: -242.190 Base-Backbone interact. energy: -0.373 local terms energy: -279.084995 where: bonds (distance) C4'-P energy: -59.395 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -65.966 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -60.491 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: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -798.781911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.781911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.557131 (E_RNA) where: Base-Base interactions energy: -547.608 where: short stacking energy: -223.330 Base-Backbone interact. energy: 0.408 local terms energy: -252.356921 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -56.216 flat angles C4'-P-C4' energy: -62.659 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -46.349 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: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -782.687833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.687833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.806161 (E_RNA) where: Base-Base interactions energy: -542.373 where: short stacking energy: -220.274 Base-Backbone interact. energy: -2.517 local terms energy: -238.916448 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -54.903 flat angles C4'-P-C4' energy: -59.210 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -56.735 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: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -743.546043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.546043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.990751 (E_RNA) where: Base-Base interactions energy: -505.959 where: short stacking energy: -216.754 Base-Backbone interact. energy: 0.840 local terms energy: -239.870997 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -59.450 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -58.113 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: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1120.473707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.473707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.975593 (E_RNA) where: Base-Base interactions energy: -765.420 where: short stacking energy: -320.533 Base-Backbone interact. energy: -2.703 local terms energy: -353.852659 where: bonds (distance) C4'-P energy: -62.827 bonds (distance) P-C4' energy: -74.639 flat angles C4'-P-C4' energy: -70.025 flat angles P-C4'-P energy: -49.664 tors. eta vs tors. theta energy: -96.697 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: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1042.886712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.886712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.688650 (E_RNA) where: Base-Base interactions energy: -707.485 where: short stacking energy: -319.732 Base-Backbone interact. energy: -0.818 local terms energy: -335.385774 where: bonds (distance) C4'-P energy: -64.865 bonds (distance) P-C4' energy: -62.858 flat angles C4'-P-C4' energy: -74.719 flat angles P-C4'-P energy: -48.735 tors. eta vs tors. theta energy: -84.209 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: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1063.110856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.110856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.539267 (E_RNA) where: Base-Base interactions energy: -723.575 where: short stacking energy: -326.127 Base-Backbone interact. energy: 2.079 local terms energy: -342.042581 where: bonds (distance) C4'-P energy: -60.226 bonds (distance) P-C4' energy: -59.117 flat angles C4'-P-C4' energy: -72.650 flat angles P-C4'-P energy: -48.866 tors. eta vs tors. theta energy: -101.185 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: 405 Temperature: 1.050000 Total energy: -985.625073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.625073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.338036 (E_RNA) where: Base-Base interactions energy: -680.095 where: short stacking energy: -297.583 Base-Backbone interact. energy: -1.751 local terms energy: -304.491276 where: bonds (distance) C4'-P energy: -55.364 bonds (distance) P-C4' energy: -55.702 flat angles C4'-P-C4' energy: -71.024 flat angles P-C4'-P energy: -40.331 tors. eta vs tors. theta energy: -82.070 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: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -935.079197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.079197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.770793 (E_RNA) where: Base-Base interactions energy: -623.714 where: short stacking energy: -265.262 Base-Backbone interact. energy: -2.585 local terms energy: -309.471985 where: bonds (distance) C4'-P energy: -59.915 bonds (distance) P-C4' energy: -56.159 flat angles C4'-P-C4' energy: -67.821 flat angles P-C4'-P energy: -43.312 tors. eta vs tors. theta energy: -82.264 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: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -916.949272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.949272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.645657 (E_RNA) where: Base-Base interactions energy: -627.716 where: short stacking energy: -255.711 Base-Backbone interact. energy: -2.235 local terms energy: -288.694818 where: bonds (distance) C4'-P energy: -60.198 bonds (distance) P-C4' energy: -61.537 flat angles C4'-P-C4' energy: -60.010 flat angles P-C4'-P energy: -40.082 tors. eta vs tors. theta energy: -66.868 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: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -859.138985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.138985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.264674 (E_RNA) where: Base-Base interactions energy: -587.855 where: short stacking energy: -251.376 Base-Backbone interact. energy: 0.437 local terms energy: -272.847192 where: bonds (distance) C4'-P energy: -49.477 bonds (distance) P-C4' energy: -64.687 flat angles C4'-P-C4' energy: -57.191 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -64.950 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: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -809.878933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.878933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.988538 (E_RNA) where: Base-Base interactions energy: -544.125 where: short stacking energy: -235.042 Base-Backbone interact. energy: -0.960 local terms energy: -268.903788 where: bonds (distance) C4'-P energy: -58.703 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -70.507 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -59.686 Dist. restrs. and SS energy: 4.110 (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: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -798.941576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.941576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.703770 (E_RNA) where: Base-Base interactions energy: -529.521 where: short stacking energy: -252.639 Base-Backbone interact. energy: -1.044 local terms energy: -270.138831 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -63.456 flat angles P-C4'-P energy: -42.298 tors. eta vs tors. theta energy: -71.621 Dist. restrs. and SS energy: 1.762 (S_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: -730.509142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.509142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.265712 (E_RNA) where: Base-Base interactions energy: -513.651 where: short stacking energy: -205.378 Base-Backbone interact. energy: -1.577 local terms energy: -216.037622 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -53.479 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -39.087 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: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1111.844184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.844184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.597425 (E_RNA) where: Base-Base interactions energy: -771.151 where: short stacking energy: -324.477 Base-Backbone interact. energy: -1.181 local terms energy: -340.265727 where: bonds (distance) C4'-P energy: -62.881 bonds (distance) P-C4' energy: -70.397 flat angles C4'-P-C4' energy: -69.106 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: -96.957 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: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1046.788714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.788714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.406647 (E_RNA) where: Base-Base interactions energy: -710.963 where: short stacking energy: -318.840 Base-Backbone interact. energy: -1.723 local terms energy: -334.720708 where: bonds (distance) C4'-P energy: -63.380 bonds (distance) P-C4' energy: -65.085 flat angles C4'-P-C4' energy: -70.484 flat angles P-C4'-P energy: -51.723 tors. eta vs tors. theta energy: -84.048 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: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1061.658180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.658180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.416206 (E_RNA) where: Base-Base interactions energy: -715.312 where: short stacking energy: -308.913 Base-Backbone interact. energy: -3.007 local terms energy: -345.096670 where: bonds (distance) C4'-P energy: -63.602 bonds (distance) P-C4' energy: -60.552 flat angles C4'-P-C4' energy: -72.734 flat angles P-C4'-P energy: -51.333 tors. eta vs tors. theta energy: -96.875 Dist. restrs. and SS energy: 1.758 (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: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -994.729553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.729553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.983744 (E_RNA) where: Base-Base interactions energy: -668.359 where: short stacking energy: -291.251 Base-Backbone interact. energy: -0.290 local terms energy: -327.334887 where: bonds (distance) C4'-P energy: -64.264 bonds (distance) P-C4' energy: -66.152 flat angles C4'-P-C4' energy: -70.700 flat angles P-C4'-P energy: -43.667 tors. eta vs tors. theta energy: -82.552 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: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -916.155394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.155394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.708641 (E_RNA) where: Base-Base interactions energy: -613.030 where: short stacking energy: -284.234 Base-Backbone interact. energy: 0.161 local terms energy: -304.839677 where: bonds (distance) C4'-P energy: -50.753 bonds (distance) P-C4' energy: -58.993 flat angles C4'-P-C4' energy: -74.267 flat angles P-C4'-P energy: -46.242 tors. eta vs tors. theta energy: -74.584 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: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -885.318418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.318418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.963809 (E_RNA) where: Base-Base interactions energy: -612.590 where: short stacking energy: -254.886 Base-Backbone interact. energy: -1.409 local terms energy: -271.965478 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -64.895 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -70.576 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: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -833.955299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.955299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.043136 (E_RNA) where: Base-Base interactions energy: -566.287 where: short stacking energy: -242.042 Base-Backbone interact. energy: 1.547 local terms energy: -270.302793 where: bonds (distance) C4'-P energy: -61.743 bonds (distance) P-C4' energy: -60.527 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -57.156 Dist. restrs. and SS energy: 1.088 (S_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: 406 Temperature: 1.250000 Total energy: -813.843225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.843225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.913678 (E_RNA) where: Base-Base interactions energy: -550.020 where: short stacking energy: -225.246 Base-Backbone interact. energy: 0.802 local terms energy: -268.696338 where: bonds (distance) C4'-P energy: -53.499 bonds (distance) P-C4' energy: -59.972 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -59.385 Dist. restrs. and SS energy: 4.070 (S_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: -784.916809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.916809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.407359 (E_RNA) where: Base-Base interactions energy: -523.963 where: short stacking energy: -219.264 Base-Backbone interact. energy: 0.247 local terms energy: -261.691098 where: bonds (distance) C4'-P energy: -57.597 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -63.114 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -56.449 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: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -755.217306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.217306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.451952 (E_RNA) where: Base-Base interactions energy: -501.924 where: short stacking energy: -224.362 Base-Backbone interact. energy: -1.310 local terms energy: -256.218007 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -60.088 flat angles P-C4'-P energy: -40.990 tors. eta vs tors. theta energy: -54.107 Dist. restrs. and SS energy: 4.235 (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: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1124.641574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.641574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.700972 (E_RNA) where: Base-Base interactions energy: -767.371 where: short stacking energy: -322.936 Base-Backbone interact. energy: -2.435 local terms energy: -355.895772 where: bonds (distance) C4'-P energy: -69.909 bonds (distance) P-C4' energy: -66.085 flat angles C4'-P-C4' energy: -75.268 flat angles P-C4'-P energy: -53.150 tors. eta vs tors. theta energy: -91.485 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: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1087.730632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.730632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.242208 (E_RNA) where: Base-Base interactions energy: -756.613 where: short stacking energy: -307.094 Base-Backbone interact. energy: -1.545 local terms energy: -330.083787 where: bonds (distance) C4'-P energy: -64.055 bonds (distance) P-C4' energy: -54.794 flat angles C4'-P-C4' energy: -61.418 flat angles P-C4'-P energy: -53.596 tors. eta vs tors. theta energy: -96.221 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: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1032.614283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.614283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.117885 (E_RNA) where: Base-Base interactions energy: -687.470 where: short stacking energy: -299.266 Base-Backbone interact. energy: -1.098 local terms energy: -344.549781 where: bonds (distance) C4'-P energy: -66.447 bonds (distance) P-C4' energy: -63.834 flat angles C4'-P-C4' energy: -72.119 flat angles P-C4'-P energy: -50.111 tors. eta vs tors. theta energy: -92.039 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: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -951.343827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.343827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.690617 (E_RNA) where: Base-Base interactions energy: -648.148 where: short stacking energy: -312.238 Base-Backbone interact. energy: -0.825 local terms energy: -303.717834 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -75.061 flat angles P-C4'-P energy: -51.847 tors. eta vs tors. theta energy: -83.273 Dist. restrs. and SS energy: 1.347 (S_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: 407 Temperature: 1.100000 Total energy: -940.658494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.658494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.152167 (E_RNA) where: Base-Base interactions energy: -630.961 where: short stacking energy: -267.936 Base-Backbone interact. energy: -0.534 local terms energy: -310.657735 where: bonds (distance) C4'-P energy: -59.067 bonds (distance) P-C4' energy: -55.504 flat angles C4'-P-C4' energy: -68.423 flat angles P-C4'-P energy: -44.439 tors. eta vs tors. theta energy: -83.225 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: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -882.326069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.326069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.159465 (E_RNA) where: Base-Base interactions energy: -610.023 where: short stacking energy: -268.485 Base-Backbone interact. energy: -1.585 local terms energy: -271.551984 where: bonds (distance) C4'-P energy: -54.338 bonds (distance) P-C4' energy: -55.279 flat angles C4'-P-C4' energy: -58.905 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -64.935 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: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -827.530225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.530225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.351474 (E_RNA) where: Base-Base interactions energy: -555.714 where: short stacking energy: -243.212 Base-Backbone interact. energy: 1.686 local terms energy: -274.323168 where: bonds (distance) C4'-P energy: -56.367 bonds (distance) P-C4' energy: -55.755 flat angles C4'-P-C4' energy: -62.705 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -61.602 Dist. restrs. and SS energy: 0.821 (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: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -812.557014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.557014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.483887 (E_RNA) where: Base-Base interactions energy: -550.174 where: short stacking energy: -236.806 Base-Backbone interact. energy: -2.022 local terms energy: -261.287502 where: bonds (distance) C4'-P energy: -52.345 bonds (distance) P-C4' energy: -50.804 flat angles C4'-P-C4' energy: -56.126 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -62.874 Dist. restrs. and SS energy: 0.927 (S_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: 407 Temperature: 1.300000 Total energy: -809.283529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.283529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.468092 (E_RNA) where: Base-Base interactions energy: -562.974 where: short stacking energy: -248.604 Base-Backbone interact. energy: 0.737 local terms energy: -253.230454 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -58.585 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -65.024 Dist. restrs. and SS energy: 6.185 (S_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: 407 Temperature: 1.350000 Total energy: -755.415310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.415310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.019979 (E_RNA) where: Base-Base interactions energy: -512.664 where: short stacking energy: -224.083 Base-Backbone interact. energy: -1.662 local terms energy: -242.693762 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -58.100 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -51.199 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: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1120.147466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.147466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.299447 (E_RNA) where: Base-Base interactions energy: -770.375 where: short stacking energy: -342.763 Base-Backbone interact. energy: -2.929 local terms energy: -347.995329 where: bonds (distance) C4'-P energy: -56.853 bonds (distance) P-C4' energy: -59.328 flat angles C4'-P-C4' energy: -76.551 flat angles P-C4'-P energy: -52.108 tors. eta vs tors. theta energy: -103.156 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: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1087.855573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.855573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.554900 (E_RNA) where: Base-Base interactions energy: -755.246 where: short stacking energy: -320.366 Base-Backbone interact. energy: 2.421 local terms energy: -336.729809 where: bonds (distance) C4'-P energy: -61.122 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -74.230 flat angles P-C4'-P energy: -50.891 tors. eta vs tors. theta energy: -94.303 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: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1034.630281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.630281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.103183 (E_RNA) where: Base-Base interactions energy: -705.114 where: short stacking energy: -323.973 Base-Backbone interact. energy: -1.204 local terms energy: -329.785083 where: bonds (distance) C4'-P energy: -55.391 bonds (distance) P-C4' energy: -62.159 flat angles C4'-P-C4' energy: -74.476 flat angles P-C4'-P energy: -54.313 tors. eta vs tors. theta energy: -83.446 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -949.048219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.048219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.938940 (E_RNA) where: Base-Base interactions energy: -641.093 where: short stacking energy: -281.710 Base-Backbone interact. energy: -3.946 local terms energy: -304.899779 where: bonds (distance) C4'-P energy: -55.063 bonds (distance) P-C4' energy: -57.834 flat angles C4'-P-C4' energy: -69.840 flat angles P-C4'-P energy: -45.783 tors. eta vs tors. theta energy: -76.380 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: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -933.774719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.774719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.546196 (E_RNA) where: Base-Base interactions energy: -622.642 where: short stacking energy: -277.871 Base-Backbone interact. energy: 0.384 local terms energy: -312.288181 where: bonds (distance) C4'-P energy: -57.656 bonds (distance) P-C4' energy: -71.796 flat angles C4'-P-C4' energy: -62.815 flat angles P-C4'-P energy: -38.826 tors. eta vs tors. theta energy: -81.194 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: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -875.414203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.414203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.698759 (E_RNA) where: Base-Base interactions energy: -594.438 where: short stacking energy: -257.106 Base-Backbone interact. energy: 3.026 local terms energy: -284.286391 where: bonds (distance) C4'-P energy: -58.825 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -71.384 flat angles P-C4'-P energy: -42.474 tors. eta vs tors. theta energy: -58.883 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: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -825.473412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.473412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.697754 (E_RNA) where: Base-Base interactions energy: -564.805 where: short stacking energy: -255.620 Base-Backbone interact. energy: -0.584 local terms energy: -264.309067 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -61.687 flat angles C4'-P-C4' energy: -57.889 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -59.885 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -830.285832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.285832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.519860 (E_RNA) where: Base-Base interactions energy: -552.717 where: short stacking energy: -240.626 Base-Backbone interact. energy: 0.616 local terms energy: -279.418822 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -55.969 flat angles C4'-P-C4' energy: -59.073 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -69.638 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: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -783.011926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.011926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.346332 (E_RNA) where: Base-Base interactions energy: -533.360 where: short stacking energy: -213.441 Base-Backbone interact. energy: -1.331 local terms energy: -250.655232 where: bonds (distance) C4'-P energy: -53.668 bonds (distance) P-C4' energy: -65.827 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -55.744 Dist. restrs. and SS energy: 2.334 (S_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: 408 Temperature: 1.350000 Total energy: -784.059944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.059944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.619110 (E_RNA) where: Base-Base interactions energy: -543.477 where: short stacking energy: -220.088 Base-Backbone interact. energy: -1.231 local terms energy: -239.911257 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -62.449 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: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1117.219369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.219369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.337547 (E_RNA) where: Base-Base interactions energy: -793.595 where: short stacking energy: -352.343 Base-Backbone interact. energy: -0.612 local terms energy: -324.130151 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -64.505 flat angles C4'-P-C4' energy: -71.104 flat angles P-C4'-P energy: -43.086 tors. eta vs tors. theta energy: -104.976 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: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1062.554872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.554872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.125068 (E_RNA) where: Base-Base interactions energy: -718.596 where: short stacking energy: -310.177 Base-Backbone interact. energy: -0.758 local terms energy: -343.770488 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -65.124 flat angles C4'-P-C4' energy: -79.445 flat angles P-C4'-P energy: -53.511 tors. eta vs tors. theta energy: -98.367 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: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1020.263686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.263686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.827311 (E_RNA) where: Base-Base interactions energy: -696.708 where: short stacking energy: -323.115 Base-Backbone interact. energy: 2.887 local terms energy: -327.005890 where: bonds (distance) C4'-P energy: -65.260 bonds (distance) P-C4' energy: -66.468 flat angles C4'-P-C4' energy: -70.515 flat angles P-C4'-P energy: -44.570 tors. eta vs tors. theta energy: -80.194 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: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -956.985323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.985323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.551923 (E_RNA) where: Base-Base interactions energy: -648.518 where: short stacking energy: -293.068 Base-Backbone interact. energy: -0.880 local terms energy: -308.154738 where: bonds (distance) C4'-P energy: -58.847 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -65.226 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -84.167 Dist. restrs. and SS energy: 0.567 (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: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -921.572234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.572234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.352498 (E_RNA) where: Base-Base interactions energy: -611.141 where: short stacking energy: -263.448 Base-Backbone interact. energy: -0.797 local terms energy: -310.414196 where: bonds (distance) C4'-P energy: -60.736 bonds (distance) P-C4' energy: -58.728 flat angles C4'-P-C4' energy: -73.843 flat angles P-C4'-P energy: -44.903 tors. eta vs tors. theta energy: -72.204 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: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -897.495787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.495787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.355954 (E_RNA) where: Base-Base interactions energy: -616.659 where: short stacking energy: -276.450 Base-Backbone interact. energy: -0.899 local terms energy: -282.798743 where: bonds (distance) C4'-P energy: -59.151 bonds (distance) P-C4' energy: -58.330 flat angles C4'-P-C4' energy: -56.746 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -73.523 Dist. restrs. and SS energy: 2.860 (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: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -827.054818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.054818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.680802 (E_RNA) where: Base-Base interactions energy: -570.715 where: short stacking energy: -226.175 Base-Backbone interact. energy: -1.215 local terms energy: -255.750712 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -56.336 flat angles C4'-P-C4' energy: -63.282 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -47.090 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: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -805.578805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.578805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.116031 (E_RNA) where: Base-Base interactions energy: -557.497 where: short stacking energy: -237.109 Base-Backbone interact. energy: -0.864 local terms energy: -248.755957 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -62.327 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -64.706 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: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -807.242835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.242835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.919800 (E_RNA) where: Base-Base interactions energy: -531.777 where: short stacking energy: -227.226 Base-Backbone interact. energy: -0.901 local terms energy: -277.241358 where: bonds (distance) C4'-P energy: -60.481 bonds (distance) P-C4' energy: -51.351 flat angles C4'-P-C4' energy: -59.914 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -63.673 Dist. restrs. and SS energy: 2.677 (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: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -773.072571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.072571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.839225 (E_RNA) where: Base-Base interactions energy: -533.904 where: short stacking energy: -229.855 Base-Backbone interact. energy: -0.158 local terms energy: -239.776926 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -56.929 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -61.762 Dist. restrs. and SS energy: 0.767 (S_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: 410 Temperature: 0.900000 Total energy: -1147.272231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.272231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.919326 (E_RNA) where: Base-Base interactions energy: -775.319 where: short stacking energy: -336.659 Base-Backbone interact. energy: -2.732 local terms energy: -369.867996 where: bonds (distance) C4'-P energy: -62.458 bonds (distance) P-C4' energy: -67.893 flat angles C4'-P-C4' energy: -76.570 flat angles P-C4'-P energy: -56.891 tors. eta vs tors. theta energy: -106.056 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: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1102.227160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.227160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.760224 (E_RNA) where: Base-Base interactions energy: -752.605 where: short stacking energy: -339.980 Base-Backbone interact. energy: -1.136 local terms energy: -349.018865 where: bonds (distance) C4'-P energy: -61.543 bonds (distance) P-C4' energy: -60.820 flat angles C4'-P-C4' energy: -76.307 flat angles P-C4'-P energy: -49.579 tors. eta vs tors. theta energy: -100.770 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: 410 Temperature: 1.000000 Total energy: -1013.468166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.468166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.221128 (E_RNA) where: Base-Base interactions energy: -664.440 where: short stacking energy: -301.980 Base-Backbone interact. energy: -0.506 local terms energy: -349.274703 where: bonds (distance) C4'-P energy: -69.634 bonds (distance) P-C4' energy: -64.390 flat angles C4'-P-C4' energy: -69.885 flat angles P-C4'-P energy: -56.402 tors. eta vs tors. theta energy: -88.963 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: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -963.728740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.728740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.720324 (E_RNA) where: Base-Base interactions energy: -663.345 where: short stacking energy: -302.095 Base-Backbone interact. energy: -0.563 local terms energy: -300.812272 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -64.245 flat angles C4'-P-C4' energy: -62.797 flat angles P-C4'-P energy: -44.527 tors. eta vs tors. theta energy: -79.329 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: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -921.896143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.896143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.105107 (E_RNA) where: Base-Base interactions energy: -629.571 where: short stacking energy: -262.626 Base-Backbone interact. energy: -0.153 local terms energy: -293.381532 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -59.845 flat angles C4'-P-C4' energy: -60.805 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -80.364 Dist. restrs. and SS energy: 1.209 (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: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -891.841331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.841331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.517460 (E_RNA) where: Base-Base interactions energy: -609.943 where: short stacking energy: -281.213 Base-Backbone interact. energy: -0.804 local terms energy: -281.771013 where: bonds (distance) C4'-P energy: -58.336 bonds (distance) P-C4' energy: -49.879 flat angles C4'-P-C4' energy: -58.517 flat angles P-C4'-P energy: -46.880 tors. eta vs tors. theta energy: -68.159 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: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -841.730650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.730650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.231066 (E_RNA) where: Base-Base interactions energy: -593.770 where: short stacking energy: -254.547 Base-Backbone interact. energy: -0.307 local terms energy: -248.153362 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -63.873 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -61.730 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: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -822.630522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.630522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.189813 (E_RNA) where: Base-Base interactions energy: -570.911 where: short stacking energy: -244.038 Base-Backbone interact. energy: -1.188 local terms energy: -251.090914 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -55.159 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -55.515 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: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -779.995652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.995652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.108400 (E_RNA) where: Base-Base interactions energy: -532.707 where: short stacking energy: -217.452 Base-Backbone interact. energy: 0.189 local terms energy: -248.590279 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -58.506 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -53.677 Dist. restrs. and SS energy: 1.113 (S_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: 410 Temperature: 1.350000 Total energy: -777.221779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.221779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.934869 (E_RNA) where: Base-Base interactions energy: -526.105 where: short stacking energy: -214.739 Base-Backbone interact. energy: -0.961 local terms energy: -250.868996 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -65.422 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -60.507 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: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1132.466218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.466218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.930107 (E_RNA) where: Base-Base interactions energy: -755.999 where: short stacking energy: -334.731 Base-Backbone interact. energy: -2.822 local terms energy: -375.109579 where: bonds (distance) C4'-P energy: -64.567 bonds (distance) P-C4' energy: -73.627 flat angles C4'-P-C4' energy: -75.198 flat angles P-C4'-P energy: -54.930 tors. eta vs tors. theta energy: -106.787 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: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1082.316262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.316262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.160245 (E_RNA) where: Base-Base interactions energy: -731.642 where: short stacking energy: -304.160 Base-Backbone interact. energy: -3.256 local terms energy: -348.262429 where: bonds (distance) C4'-P energy: -68.906 bonds (distance) P-C4' energy: -63.363 flat angles C4'-P-C4' energy: -77.057 flat angles P-C4'-P energy: -48.080 tors. eta vs tors. theta energy: -90.857 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: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1026.301485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.301485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.245879 (E_RNA) where: Base-Base interactions energy: -690.186 where: short stacking energy: -310.159 Base-Backbone interact. energy: -2.208 local terms energy: -334.851346 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -72.862 flat angles C4'-P-C4' energy: -74.434 flat angles P-C4'-P energy: -45.444 tors. eta vs tors. theta energy: -90.760 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: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -985.387098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.387098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.162537 (E_RNA) where: Base-Base interactions energy: -668.026 where: short stacking energy: -292.899 Base-Backbone interact. energy: -1.648 local terms energy: -317.487903 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -63.989 flat angles C4'-P-C4' energy: -75.850 flat angles P-C4'-P energy: -44.539 tors. eta vs tors. theta energy: -85.538 Dist. restrs. and SS energy: 1.775 (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: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -941.878874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.878874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.554506 (E_RNA) where: Base-Base interactions energy: -640.062 where: short stacking energy: -271.655 Base-Backbone interact. energy: -1.332 local terms energy: -302.160690 where: bonds (distance) C4'-P energy: -57.253 bonds (distance) P-C4' energy: -64.626 flat angles C4'-P-C4' energy: -59.779 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -79.745 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -870.973636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.973636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.231767 (E_RNA) where: Base-Base interactions energy: -594.839 where: short stacking energy: -250.935 Base-Backbone interact. energy: 0.250 local terms energy: -277.642888 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -56.524 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -73.429 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: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -850.451080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.451080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.001511 (E_RNA) where: Base-Base interactions energy: -572.705 where: short stacking energy: -249.187 Base-Backbone interact. energy: -0.738 local terms energy: -277.558194 where: bonds (distance) C4'-P energy: -69.168 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -63.971 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -68.146 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: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -819.391210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.391210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.293937 (E_RNA) where: Base-Base interactions energy: -557.988 where: short stacking energy: -239.339 Base-Backbone interact. energy: 0.116 local terms energy: -262.421840 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -54.534 flat angles C4'-P-C4' energy: -66.235 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -50.867 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: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -812.014261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.014261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.287915 (E_RNA) where: Base-Base interactions energy: -560.980 where: short stacking energy: -232.041 Base-Backbone interact. energy: -0.714 local terms energy: -251.593827 where: bonds (distance) C4'-P energy: -60.245 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -56.682 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: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -777.691002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.691002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.372045 (E_RNA) where: Base-Base interactions energy: -535.578 where: short stacking energy: -222.195 Base-Backbone interact. energy: -1.940 local terms energy: -240.854321 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -58.814 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -53.887 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: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1140.257356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.257356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.956059 (E_RNA) where: Base-Base interactions energy: -778.511 where: short stacking energy: -343.040 Base-Backbone interact. energy: -1.686 local terms energy: -360.759050 where: bonds (distance) C4'-P energy: -60.397 bonds (distance) P-C4' energy: -69.508 flat angles C4'-P-C4' energy: -73.059 flat angles P-C4'-P energy: -54.636 tors. eta vs tors. theta energy: -103.159 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: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1082.126365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.126365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.415906 (E_RNA) where: Base-Base interactions energy: -732.892 where: short stacking energy: -316.542 Base-Backbone interact. energy: -2.359 local terms energy: -347.164558 where: bonds (distance) C4'-P energy: -67.425 bonds (distance) P-C4' energy: -72.204 flat angles C4'-P-C4' energy: -69.337 flat angles P-C4'-P energy: -46.333 tors. eta vs tors. theta energy: -91.865 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: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1007.479928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.479928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.967035 (E_RNA) where: Base-Base interactions energy: -684.610 where: short stacking energy: -313.356 Base-Backbone interact. energy: -0.767 local terms energy: -322.589559 where: bonds (distance) C4'-P energy: -65.645 bonds (distance) P-C4' energy: -63.193 flat angles C4'-P-C4' energy: -70.395 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -88.216 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: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -993.489198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.489198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.215893 (E_RNA) where: Base-Base interactions energy: -662.872 where: short stacking energy: -298.355 Base-Backbone interact. energy: -0.486 local terms energy: -330.857892 where: bonds (distance) C4'-P energy: -52.765 bonds (distance) P-C4' energy: -70.103 flat angles C4'-P-C4' energy: -69.434 flat angles P-C4'-P energy: -52.024 tors. eta vs tors. theta energy: -86.532 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: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -966.163566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.163566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.276591 (E_RNA) where: Base-Base interactions energy: -654.306 where: short stacking energy: -285.262 Base-Backbone interact. energy: -0.035 local terms energy: -312.935264 where: bonds (distance) C4'-P energy: -57.493 bonds (distance) P-C4' energy: -60.202 flat angles C4'-P-C4' energy: -64.439 flat angles P-C4'-P energy: -45.381 tors. eta vs tors. theta energy: -85.420 Dist. restrs. and SS energy: 1.113 (S_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: 412 Temperature: 1.150000 Total energy: -917.912921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.912921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.514634 (E_RNA) where: Base-Base interactions energy: -625.376 where: short stacking energy: -277.892 Base-Backbone interact. energy: -0.756 local terms energy: -293.382578 where: bonds (distance) C4'-P energy: -58.062 bonds (distance) P-C4' energy: -57.390 flat angles C4'-P-C4' energy: -59.283 flat angles P-C4'-P energy: -44.478 tors. eta vs tors. theta energy: -74.170 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: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -839.059817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.059817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.578173 (E_RNA) where: Base-Base interactions energy: -553.349 where: short stacking energy: -236.718 Base-Backbone interact. energy: -1.038 local terms energy: -287.190587 where: bonds (distance) C4'-P energy: -58.717 bonds (distance) P-C4' energy: -64.506 flat angles C4'-P-C4' energy: -58.262 flat angles P-C4'-P energy: -45.656 tors. eta vs tors. theta energy: -60.050 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: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -838.173537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.173537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.156793 (E_RNA) where: Base-Base interactions energy: -582.660 where: short stacking energy: -235.594 Base-Backbone interact. energy: 5.998 local terms energy: -262.494926 where: bonds (distance) C4'-P energy: -59.631 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -57.600 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -64.147 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: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -787.694910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.694910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.579627 (E_RNA) where: Base-Base interactions energy: -537.688 where: short stacking energy: -225.777 Base-Backbone interact. energy: -0.339 local terms energy: -251.552938 where: bonds (distance) C4'-P energy: -46.714 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -66.378 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -53.459 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: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -783.291591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.291591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.377578 (E_RNA) where: Base-Base interactions energy: -517.971 where: short stacking energy: -223.732 Base-Backbone interact. energy: 2.027 local terms energy: -268.433934 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -61.684 flat angles C4'-P-C4' energy: -63.162 flat angles P-C4'-P energy: -41.967 tors. eta vs tors. theta energy: -56.563 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: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1129.409636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.409636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.134182 (E_RNA) where: Base-Base interactions energy: -760.511 where: short stacking energy: -343.807 Base-Backbone interact. energy: -2.756 local terms energy: -366.867550 where: bonds (distance) C4'-P energy: -67.552 bonds (distance) P-C4' energy: -64.827 flat angles C4'-P-C4' energy: -70.749 flat angles P-C4'-P energy: -59.039 tors. eta vs tors. theta energy: -104.700 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: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1084.402929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.402929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.713690 (E_RNA) where: Base-Base interactions energy: -723.145 where: short stacking energy: -324.399 Base-Backbone interact. energy: -1.181 local terms energy: -361.387711 where: bonds (distance) C4'-P energy: -62.099 bonds (distance) P-C4' energy: -72.160 flat angles C4'-P-C4' energy: -74.919 flat angles P-C4'-P energy: -56.365 tors. eta vs tors. theta energy: -95.845 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: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1008.714604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.714604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.137770 (E_RNA) where: Base-Base interactions energy: -668.157 where: short stacking energy: -317.346 Base-Backbone interact. energy: 0.485 local terms energy: -341.465346 where: bonds (distance) C4'-P energy: -63.706 bonds (distance) P-C4' energy: -60.751 flat angles C4'-P-C4' energy: -73.766 flat angles P-C4'-P energy: -47.780 tors. eta vs tors. theta energy: -95.462 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: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1005.618033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.618033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.017095 (E_RNA) where: Base-Base interactions energy: -699.071 where: short stacking energy: -307.614 Base-Backbone interact. energy: -0.296 local terms energy: -307.649923 where: bonds (distance) C4'-P energy: -55.627 bonds (distance) P-C4' energy: -59.997 flat angles C4'-P-C4' energy: -60.838 flat angles P-C4'-P energy: -44.996 tors. eta vs tors. theta energy: -86.192 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: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -951.786793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.786793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.614797 (E_RNA) where: Base-Base interactions energy: -662.260 where: short stacking energy: -285.906 Base-Backbone interact. energy: -2.171 local terms energy: -288.183323 where: bonds (distance) C4'-P energy: -56.012 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -58.891 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -78.831 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: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -925.791632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.791632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.038481 (E_RNA) where: Base-Base interactions energy: -621.143 where: short stacking energy: -293.799 Base-Backbone interact. energy: -0.894 local terms energy: -305.001795 where: bonds (distance) C4'-P energy: -58.455 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -68.879 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -81.068 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: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -866.681232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.681232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.317117 (E_RNA) where: Base-Base interactions energy: -586.307 where: short stacking energy: -266.981 Base-Backbone interact. energy: -1.025 local terms energy: -281.984876 where: bonds (distance) C4'-P energy: -56.315 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -65.908 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -73.774 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: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -810.797870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.797870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.874355 (E_RNA) where: Base-Base interactions energy: -568.370 where: short stacking energy: -234.881 Base-Backbone interact. energy: 2.199 local terms energy: -245.703437 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -60.474 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -56.785 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: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -770.543397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.543397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.444126 (E_RNA) where: Base-Base interactions energy: -515.277 where: short stacking energy: -211.336 Base-Backbone interact. energy: 1.009 local terms energy: -257.175583 where: bonds (distance) C4'-P energy: -58.223 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -61.326 flat angles P-C4'-P energy: -40.333 tors. eta vs tors. theta energy: -53.376 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: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -766.776187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.776187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.369094 (E_RNA) where: Base-Base interactions energy: -515.464 where: short stacking energy: -216.646 Base-Backbone interact. energy: 5.192 local terms energy: -258.096760 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -58.957 flat angles C4'-P-C4' energy: -65.485 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 1.593 (S_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: 414 Temperature: 0.900000 Total energy: -1126.866431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.866431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.884399 (E_RNA) where: Base-Base interactions energy: -770.956 where: short stacking energy: -331.199 Base-Backbone interact. energy: -1.451 local terms energy: -355.477263 where: bonds (distance) C4'-P energy: -65.781 bonds (distance) P-C4' energy: -65.632 flat angles C4'-P-C4' energy: -71.701 flat angles P-C4'-P energy: -53.906 tors. eta vs tors. theta energy: -98.457 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: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1053.938176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.938176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.485321 (E_RNA) where: Base-Base interactions energy: -729.923 where: short stacking energy: -336.866 Base-Backbone interact. energy: -0.354 local terms energy: -324.208478 where: bonds (distance) C4'-P energy: -61.311 bonds (distance) P-C4' energy: -65.775 flat angles C4'-P-C4' energy: -65.810 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -93.141 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: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1045.275410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.275410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.501675 (E_RNA) where: Base-Base interactions energy: -715.756 where: short stacking energy: -318.376 Base-Backbone interact. energy: -1.314 local terms energy: -328.431795 where: bonds (distance) C4'-P energy: -50.583 bonds (distance) P-C4' energy: -67.093 flat angles C4'-P-C4' energy: -65.209 flat angles P-C4'-P energy: -50.066 tors. eta vs tors. theta energy: -95.481 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -984.186414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.186414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.941444 (E_RNA) where: Base-Base interactions energy: -675.792 where: short stacking energy: -302.319 Base-Backbone interact. energy: -1.002 local terms energy: -308.147472 where: bonds (distance) C4'-P energy: -68.694 bonds (distance) P-C4' energy: -54.900 flat angles C4'-P-C4' energy: -61.474 flat angles P-C4'-P energy: -45.428 tors. eta vs tors. theta energy: -77.652 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: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -949.284276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.284276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.820287 (E_RNA) where: Base-Base interactions energy: -658.456 where: short stacking energy: -283.089 Base-Backbone interact. energy: -1.490 local terms energy: -290.873721 where: bonds (distance) C4'-P energy: -60.112 bonds (distance) P-C4' energy: -58.479 flat angles C4'-P-C4' energy: -60.784 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -74.512 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: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -863.041192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.041192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.750933 (E_RNA) where: Base-Base interactions energy: -583.520 where: short stacking energy: -254.869 Base-Backbone interact. energy: 4.163 local terms energy: -284.394284 where: bonds (distance) C4'-P energy: -57.444 bonds (distance) P-C4' energy: -61.106 flat angles C4'-P-C4' energy: -68.092 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -68.760 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: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -849.783731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.783731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.123199 (E_RNA) where: Base-Base interactions energy: -578.899 where: short stacking energy: -239.214 Base-Backbone interact. energy: 1.869 local terms energy: -274.093250 where: bonds (distance) C4'-P energy: -55.608 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -70.629 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: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -810.593532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.593532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.494604 (E_RNA) where: Base-Base interactions energy: -531.756 where: short stacking energy: -229.983 Base-Backbone interact. energy: -1.097 local terms energy: -278.641426 where: bonds (distance) C4'-P energy: -63.383 bonds (distance) P-C4' energy: -61.824 flat angles C4'-P-C4' energy: -65.305 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -57.916 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: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -774.282728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.282728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.171648 (E_RNA) where: Base-Base interactions energy: -535.761 where: short stacking energy: -216.148 Base-Backbone interact. energy: -0.131 local terms energy: -239.279377 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -59.312 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -54.537 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: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -727.037314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.037314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.577873 (E_RNA) where: Base-Base interactions energy: -480.732 where: short stacking energy: -211.930 Base-Backbone interact. energy: 0.216 local terms energy: -248.061882 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -66.499 flat angles C4'-P-C4' energy: -63.381 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -40.679 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: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1121.413166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.413166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.051141 (E_RNA) where: Base-Base interactions energy: -759.584 where: short stacking energy: -327.156 Base-Backbone interact. energy: 0.011 local terms energy: -362.478993 where: bonds (distance) C4'-P energy: -68.961 bonds (distance) P-C4' energy: -68.190 flat angles C4'-P-C4' energy: -71.543 flat angles P-C4'-P energy: -56.095 tors. eta vs tors. theta energy: -97.690 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: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1053.619646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.619646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.244833 (E_RNA) where: Base-Base interactions energy: -713.853 where: short stacking energy: -314.598 Base-Backbone interact. energy: 1.063 local terms energy: -341.454683 where: bonds (distance) C4'-P energy: -62.223 bonds (distance) P-C4' energy: -62.094 flat angles C4'-P-C4' energy: -76.549 flat angles P-C4'-P energy: -46.705 tors. eta vs tors. theta energy: -93.884 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: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1010.130836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.130836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.394118 (E_RNA) where: Base-Base interactions energy: -676.314 where: short stacking energy: -309.083 Base-Backbone interact. energy: -0.659 local terms energy: -333.421983 where: bonds (distance) C4'-P energy: -69.154 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -70.645 flat angles P-C4'-P energy: -45.638 tors. eta vs tors. theta energy: -90.406 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: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -980.467751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.467751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.952590 (E_RNA) where: Base-Base interactions energy: -665.637 where: short stacking energy: -266.073 Base-Backbone interact. energy: -2.281 local terms energy: -313.033888 where: bonds (distance) C4'-P energy: -64.987 bonds (distance) P-C4' energy: -63.880 flat angles C4'-P-C4' energy: -65.300 flat angles P-C4'-P energy: -46.234 tors. eta vs tors. theta energy: -72.633 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: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -930.509190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.509190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.901757 (E_RNA) where: Base-Base interactions energy: -623.468 where: short stacking energy: -282.293 Base-Backbone interact. energy: -1.069 local terms energy: -306.364758 where: bonds (distance) C4'-P energy: -57.369 bonds (distance) P-C4' energy: -56.155 flat angles C4'-P-C4' energy: -61.628 flat angles P-C4'-P energy: -42.312 tors. eta vs tors. theta energy: -88.901 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: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -840.746744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.746744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.523522 (E_RNA) where: Base-Base interactions energy: -562.521 where: short stacking energy: -233.921 Base-Backbone interact. energy: -1.066 local terms energy: -277.937213 where: bonds (distance) C4'-P energy: -70.109 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -60.300 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: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -846.638410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.638410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.523901 (E_RNA) where: Base-Base interactions energy: -585.839 where: short stacking energy: -234.544 Base-Backbone interact. energy: -1.234 local terms energy: -261.451721 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -57.067 flat angles C4'-P-C4' energy: -60.713 flat angles P-C4'-P energy: -43.247 tors. eta vs tors. theta energy: -62.770 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: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -822.477147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.477147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.774718 (E_RNA) where: Base-Base interactions energy: -550.312 where: short stacking energy: -236.930 Base-Backbone interact. energy: -0.169 local terms energy: -273.293640 where: bonds (distance) C4'-P energy: -67.074 bonds (distance) P-C4' energy: -53.126 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -60.719 Dist. restrs. and SS energy: 1.298 (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: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -781.315420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.315420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.906951 (E_RNA) where: Base-Base interactions energy: -525.506 where: short stacking energy: -214.710 Base-Backbone interact. energy: -1.207 local terms energy: -255.193643 where: bonds (distance) C4'-P energy: -57.551 bonds (distance) P-C4' energy: -61.248 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -53.765 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: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -758.163134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.163134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.029483 (E_RNA) where: Base-Base interactions energy: -525.708 where: short stacking energy: -216.639 Base-Backbone interact. energy: -1.879 local terms energy: -232.442280 where: bonds (distance) C4'-P energy: -58.459 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -58.664 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: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1136.315632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.315632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.105837 (E_RNA) where: Base-Base interactions energy: -781.704 where: short stacking energy: -335.989 Base-Backbone interact. energy: -1.106 local terms energy: -354.295665 where: bonds (distance) C4'-P energy: -64.360 bonds (distance) P-C4' energy: -63.416 flat angles C4'-P-C4' energy: -76.434 flat angles P-C4'-P energy: -50.576 tors. eta vs tors. theta energy: -99.511 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: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1055.059222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.059222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.085643 (E_RNA) where: Base-Base interactions energy: -713.565 where: short stacking energy: -310.249 Base-Backbone interact. energy: -2.903 local terms energy: -339.617891 where: bonds (distance) C4'-P energy: -64.237 bonds (distance) P-C4' energy: -62.860 flat angles C4'-P-C4' energy: -68.965 flat angles P-C4'-P energy: -53.196 tors. eta vs tors. theta energy: -90.360 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: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1045.265160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.265160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.600973 (E_RNA) where: Base-Base interactions energy: -734.707 where: short stacking energy: -322.762 Base-Backbone interact. energy: 2.592 local terms energy: -313.486218 where: bonds (distance) C4'-P energy: -60.717 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -68.095 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -90.730 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: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1013.571453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.571453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.250330 (E_RNA) where: Base-Base interactions energy: -713.224 where: short stacking energy: -311.785 Base-Backbone interact. energy: 0.865 local terms energy: -301.892062 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -66.296 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -44.267 tors. eta vs tors. theta energy: -84.688 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: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -927.582113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.582113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.705914 (E_RNA) where: Base-Base interactions energy: -626.245 where: short stacking energy: -280.089 Base-Backbone interact. energy: 2.147 local terms energy: -305.607482 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -60.097 flat angles C4'-P-C4' energy: -62.354 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -86.534 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: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -909.367461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.367461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.847607 (E_RNA) where: Base-Base interactions energy: -607.699 where: short stacking energy: -262.396 Base-Backbone interact. energy: -1.598 local terms energy: -300.549780 where: bonds (distance) C4'-P energy: -56.236 bonds (distance) P-C4' energy: -58.502 flat angles C4'-P-C4' energy: -68.267 flat angles P-C4'-P energy: -43.453 tors. eta vs tors. theta energy: -74.092 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: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -856.827147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.827147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.045124 (E_RNA) where: Base-Base interactions energy: -578.890 where: short stacking energy: -238.680 Base-Backbone interact. energy: 2.172 local terms energy: -284.326446 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -59.624 flat angles C4'-P-C4' energy: -63.968 flat angles P-C4'-P energy: -43.176 tors. eta vs tors. theta energy: -63.630 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: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -794.251710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.251710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.073479 (E_RNA) where: Base-Base interactions energy: -533.840 where: short stacking energy: -221.209 Base-Backbone interact. energy: -2.735 local terms energy: -258.498975 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -57.694 flat angles C4'-P-C4' energy: -64.930 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -53.486 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: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -804.518902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.518902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.225646 (E_RNA) where: Base-Base interactions energy: -566.156 where: short stacking energy: -220.992 Base-Backbone interact. energy: -0.711 local terms energy: -238.358545 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -57.883 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -56.079 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: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -737.914183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.914183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.861353 (E_RNA) where: Base-Base interactions energy: -507.125 where: short stacking energy: -217.029 Base-Backbone interact. energy: -0.897 local terms energy: -230.839399 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -57.019 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: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1133.297619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.297619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.922782 (E_RNA) where: Base-Base interactions energy: -785.866 where: short stacking energy: -344.089 Base-Backbone interact. energy: -1.595 local terms energy: -346.462034 where: bonds (distance) C4'-P energy: -65.724 bonds (distance) P-C4' energy: -53.002 flat angles C4'-P-C4' energy: -76.759 flat angles P-C4'-P energy: -50.611 tors. eta vs tors. theta energy: -100.365 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: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1074.269292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.269292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.657181 (E_RNA) where: Base-Base interactions energy: -727.768 where: short stacking energy: -320.493 Base-Backbone interact. energy: -0.616 local terms energy: -346.272272 where: bonds (distance) C4'-P energy: -65.715 bonds (distance) P-C4' energy: -66.362 flat angles C4'-P-C4' energy: -71.451 flat angles P-C4'-P energy: -45.273 tors. eta vs tors. theta energy: -97.472 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: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1042.740567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.740567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.302837 (E_RNA) where: Base-Base interactions energy: -702.618 where: short stacking energy: -316.001 Base-Backbone interact. energy: -0.556 local terms energy: -341.129012 where: bonds (distance) C4'-P energy: -62.395 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -73.277 flat angles P-C4'-P energy: -50.897 tors. eta vs tors. theta energy: -96.233 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: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -992.728789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.728789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.303539 (E_RNA) where: Base-Base interactions energy: -698.425 where: short stacking energy: -297.142 Base-Backbone interact. energy: 0.030 local terms energy: -294.908699 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -77.522 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -79.161 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -932.462098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.462098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.041673 (E_RNA) where: Base-Base interactions energy: -638.534 where: short stacking energy: -275.766 Base-Backbone interact. energy: -0.997 local terms energy: -293.510384 where: bonds (distance) C4'-P energy: -58.690 bonds (distance) P-C4' energy: -62.099 flat angles C4'-P-C4' energy: -70.168 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -64.883 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: 417 Temperature: 1.150000 Total energy: -915.873868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.873868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.673747 (E_RNA) where: Base-Base interactions energy: -637.156 where: short stacking energy: -274.992 Base-Backbone interact. energy: 0.413 local terms energy: -279.930838 where: bonds (distance) C4'-P energy: -50.561 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -66.500 flat angles P-C4'-P energy: -39.523 tors. eta vs tors. theta energy: -71.345 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -869.944061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.944061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.424546 (E_RNA) where: Base-Base interactions energy: -585.379 where: short stacking energy: -259.562 Base-Backbone interact. energy: -0.206 local terms energy: -285.838798 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -66.060 flat angles C4'-P-C4' energy: -60.160 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -70.931 Dist. restrs. and SS energy: 1.480 (S_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: 417 Temperature: 1.250000 Total energy: -802.672402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.672402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.328002 (E_RNA) where: Base-Base interactions energy: -526.507 where: short stacking energy: -226.787 Base-Backbone interact. energy: 0.056 local terms energy: -276.876772 where: bonds (distance) C4'-P energy: -57.624 bonds (distance) P-C4' energy: -65.513 flat angles C4'-P-C4' energy: -66.456 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -50.702 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: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -801.604391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.604391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.052514 (E_RNA) where: Base-Base interactions energy: -540.138 where: short stacking energy: -213.526 Base-Backbone interact. energy: -2.768 local terms energy: -260.146382 where: bonds (distance) C4'-P energy: -58.791 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -47.324 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 1.448 (S_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: 417 Temperature: 1.350000 Total energy: -751.739758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.739758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.167062 (E_RNA) where: Base-Base interactions energy: -509.900 where: short stacking energy: -219.214 Base-Backbone interact. energy: -0.919 local terms energy: -241.347114 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -61.432 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -59.099 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: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1132.241212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.241212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.725420 (E_RNA) where: Base-Base interactions energy: -781.534 where: short stacking energy: -333.686 Base-Backbone interact. energy: -0.127 local terms energy: -351.064878 where: bonds (distance) C4'-P energy: -69.209 bonds (distance) P-C4' energy: -62.991 flat angles C4'-P-C4' energy: -76.870 flat angles P-C4'-P energy: -43.744 tors. eta vs tors. theta energy: -98.251 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: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1082.720797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.720797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.130619 (E_RNA) where: Base-Base interactions energy: -740.758 where: short stacking energy: -340.152 Base-Backbone interact. energy: -0.552 local terms energy: -341.820976 where: bonds (distance) C4'-P energy: -65.220 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -79.692 flat angles P-C4'-P energy: -45.314 tors. eta vs tors. theta energy: -97.985 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: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1041.029929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.029929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.580829 (E_RNA) where: Base-Base interactions energy: -712.511 where: short stacking energy: -315.859 Base-Backbone interact. energy: -1.779 local terms energy: -327.290082 where: bonds (distance) C4'-P energy: -57.110 bonds (distance) P-C4' energy: -54.294 flat angles C4'-P-C4' energy: -67.623 flat angles P-C4'-P energy: -48.763 tors. eta vs tors. theta energy: -99.500 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: 418 Temperature: 1.050000 Total energy: -1011.030098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.030098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.400030 (E_RNA) where: Base-Base interactions energy: -719.156 where: short stacking energy: -309.776 Base-Backbone interact. energy: -0.300 local terms energy: -291.944171 where: bonds (distance) C4'-P energy: -52.326 bonds (distance) P-C4' energy: -53.642 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -46.284 tors. eta vs tors. theta energy: -84.905 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: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -915.123658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.123658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.792706 (E_RNA) where: Base-Base interactions energy: -607.523 where: short stacking energy: -267.734 Base-Backbone interact. energy: 0.324 local terms energy: -308.593489 where: bonds (distance) C4'-P energy: -55.996 bonds (distance) P-C4' energy: -62.106 flat angles C4'-P-C4' energy: -72.058 flat angles P-C4'-P energy: -48.270 tors. eta vs tors. theta energy: -70.163 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: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -919.505440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.505440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.066861 (E_RNA) where: Base-Base interactions energy: -618.161 where: short stacking energy: -265.858 Base-Backbone interact. energy: -1.273 local terms energy: -301.632721 where: bonds (distance) C4'-P energy: -67.248 bonds (distance) P-C4' energy: -57.539 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -44.654 tors. eta vs tors. theta energy: -76.030 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: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -860.836626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.836626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.607727 (E_RNA) where: Base-Base interactions energy: -588.524 where: short stacking energy: -259.678 Base-Backbone interact. energy: -0.460 local terms energy: -272.624204 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -64.450 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -67.439 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: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -802.334044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.334044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.537589 (E_RNA) where: Base-Base interactions energy: -551.078 where: short stacking energy: -236.111 Base-Backbone interact. energy: -0.933 local terms energy: -251.526508 where: bonds (distance) C4'-P energy: -60.154 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -55.996 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -812.457922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.457922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.227244 (E_RNA) where: Base-Base interactions energy: -561.316 where: short stacking energy: -235.812 Base-Backbone interact. energy: 0.026 local terms energy: -251.936398 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -60.260 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -68.498 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: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -760.904774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.904774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.225755 (E_RNA) where: Base-Base interactions energy: -523.881 where: short stacking energy: -200.262 Base-Backbone interact. energy: -0.277 local terms energy: -238.067597 where: bonds (distance) C4'-P energy: -52.389 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -45.512 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: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1127.955843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.955843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.073268 (E_RNA) where: Base-Base interactions energy: -765.085 where: short stacking energy: -333.164 Base-Backbone interact. energy: 0.849 local terms energy: -363.837300 where: bonds (distance) C4'-P energy: -64.899 bonds (distance) P-C4' energy: -68.475 flat angles C4'-P-C4' energy: -73.913 flat angles P-C4'-P energy: -55.209 tors. eta vs tors. theta energy: -101.341 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: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1099.640850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.640850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.095527 (E_RNA) where: Base-Base interactions energy: -725.729 where: short stacking energy: -325.154 Base-Backbone interact. energy: -2.302 local terms energy: -372.064680 where: bonds (distance) C4'-P energy: -68.175 bonds (distance) P-C4' energy: -71.502 flat angles C4'-P-C4' energy: -70.520 flat angles P-C4'-P energy: -62.170 tors. eta vs tors. theta energy: -99.699 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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1055.205292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.205292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.125451 (E_RNA) where: Base-Base interactions energy: -732.122 where: short stacking energy: -325.389 Base-Backbone interact. energy: 0.284 local terms energy: -324.286874 where: bonds (distance) C4'-P energy: -70.888 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -68.475 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -95.750 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: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1021.139748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.139748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.248656 (E_RNA) where: Base-Base interactions energy: -689.574 where: short stacking energy: -311.478 Base-Backbone interact. energy: -0.879 local terms energy: -331.795458 where: bonds (distance) C4'-P energy: -60.169 bonds (distance) P-C4' energy: -57.195 flat angles C4'-P-C4' energy: -68.235 flat angles P-C4'-P energy: -56.965 tors. eta vs tors. theta energy: -89.231 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -950.750182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.750182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.138727 (E_RNA) where: Base-Base interactions energy: -651.663 where: short stacking energy: -293.423 Base-Backbone interact. energy: -0.412 local terms energy: -299.064241 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -59.621 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -47.672 tors. eta vs tors. theta energy: -82.143 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: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -897.847553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.847553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.713678 (E_RNA) where: Base-Base interactions energy: -587.420 where: short stacking energy: -261.950 Base-Backbone interact. energy: -2.128 local terms energy: -309.166034 where: bonds (distance) C4'-P energy: -65.408 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -73.153 flat angles P-C4'-P energy: -49.153 tors. eta vs tors. theta energy: -68.680 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: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -837.164035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.164035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.989219 (E_RNA) where: Base-Base interactions energy: -540.710 where: short stacking energy: -237.589 Base-Backbone interact. energy: -1.635 local terms energy: -295.644021 where: bonds (distance) C4'-P energy: -62.650 bonds (distance) P-C4' energy: -62.855 flat angles C4'-P-C4' energy: -64.521 flat angles P-C4'-P energy: -42.274 tors. eta vs tors. theta energy: -63.344 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: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -826.037763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.037763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.873320 (E_RNA) where: Base-Base interactions energy: -559.992 where: short stacking energy: -234.419 Base-Backbone interact. energy: -1.281 local terms energy: -265.600403 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -62.425 flat angles C4'-P-C4' energy: -55.663 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -64.105 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: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -803.860778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.860778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.378329 (E_RNA) where: Base-Base interactions energy: -545.318 where: short stacking energy: -227.351 Base-Backbone interact. energy: -1.230 local terms energy: -258.829464 where: bonds (distance) C4'-P energy: -57.860 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -55.568 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: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -777.877811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.877811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.523798 (E_RNA) where: Base-Base interactions energy: -519.202 where: short stacking energy: -210.120 Base-Backbone interact. energy: -0.921 local terms energy: -259.400449 where: bonds (distance) C4'-P energy: -60.425 bonds (distance) P-C4' energy: -57.781 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -55.575 Dist. restrs. and SS energy: 1.646 (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: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1130.445659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.445659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.988685 (E_RNA) where: Base-Base interactions energy: -780.162 where: short stacking energy: -349.929 Base-Backbone interact. energy: -1.992 local terms energy: -348.834287 where: bonds (distance) C4'-P energy: -59.696 bonds (distance) P-C4' energy: -64.690 flat angles C4'-P-C4' energy: -76.759 flat angles P-C4'-P energy: -46.055 tors. eta vs tors. theta energy: -101.634 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: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1102.519508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.519508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.154592 (E_RNA) where: Base-Base interactions energy: -752.283 where: short stacking energy: -346.594 Base-Backbone interact. energy: -1.933 local terms energy: -350.938352 where: bonds (distance) C4'-P energy: -56.552 bonds (distance) P-C4' energy: -60.221 flat angles C4'-P-C4' energy: -80.990 flat angles P-C4'-P energy: -53.988 tors. eta vs tors. theta energy: -99.187 Dist. restrs. and SS energy: 2.635 (S_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: 420 Temperature: 1.000000 Total energy: -1055.251119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.251119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.667619 (E_RNA) where: Base-Base interactions energy: -736.525 where: short stacking energy: -316.043 Base-Backbone interact. energy: -0.468 local terms energy: -318.674359 where: bonds (distance) C4'-P energy: -55.641 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -66.785 flat angles P-C4'-P energy: -49.538 tors. eta vs tors. theta energy: -93.542 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: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1049.053642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.053642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.539945 (E_RNA) where: Base-Base interactions energy: -711.067 where: short stacking energy: -308.934 Base-Backbone interact. energy: 2.804 local terms energy: -341.276735 where: bonds (distance) C4'-P energy: -62.933 bonds (distance) P-C4' energy: -68.065 flat angles C4'-P-C4' energy: -68.444 flat angles P-C4'-P energy: -53.264 tors. eta vs tors. theta energy: -88.571 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: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -926.817115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.817115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.794561 (E_RNA) where: Base-Base interactions energy: -632.660 where: short stacking energy: -297.527 Base-Backbone interact. energy: -0.135 local terms energy: -294.999122 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -58.931 flat angles C4'-P-C4' energy: -67.027 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -88.693 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: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -934.653447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.653447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.876733 (E_RNA) where: Base-Base interactions energy: -649.850 where: short stacking energy: -283.177 Base-Backbone interact. energy: -0.441 local terms energy: -285.585844 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -59.586 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -84.782 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -829.672771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.672771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.691699 (E_RNA) where: Base-Base interactions energy: -574.217 where: short stacking energy: -234.105 Base-Backbone interact. energy: 1.055 local terms energy: -257.529757 where: bonds (distance) C4'-P energy: -52.227 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -57.260 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -58.991 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: 420 Temperature: 1.250000 Total energy: -802.353384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.353384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.049017 (E_RNA) where: Base-Base interactions energy: -543.419 where: short stacking energy: -224.855 Base-Backbone interact. energy: 2.992 local terms energy: -262.622312 where: bonds (distance) C4'-P energy: -56.931 bonds (distance) P-C4' energy: -55.854 flat angles C4'-P-C4' energy: -57.839 flat angles P-C4'-P energy: -42.535 tors. eta vs tors. theta energy: -49.464 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: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -801.103455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.103455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.886126 (E_RNA) where: Base-Base interactions energy: -536.348 where: short stacking energy: -220.235 Base-Backbone interact. energy: 1.506 local terms energy: -267.043789 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -63.429 flat angles P-C4'-P energy: -47.886 tors. eta vs tors. theta energy: -56.902 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: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -755.819601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.819601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.988723 (E_RNA) where: Base-Base interactions energy: -483.054 where: short stacking energy: -188.562 Base-Backbone interact. energy: -2.106 local terms energy: -272.828078 where: bonds (distance) C4'-P energy: -57.232 bonds (distance) P-C4' energy: -65.010 flat angles C4'-P-C4' energy: -62.031 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -52.144 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: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1134.915223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.915223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.392001 (E_RNA) where: Base-Base interactions energy: -770.391 where: short stacking energy: -347.491 Base-Backbone interact. energy: -0.731 local terms energy: -364.269685 where: bonds (distance) C4'-P energy: -67.130 bonds (distance) P-C4' energy: -73.196 flat angles C4'-P-C4' energy: -74.665 flat angles P-C4'-P energy: -46.832 tors. eta vs tors. theta energy: -102.446 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: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1089.259516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.259516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.089078 (E_RNA) where: Base-Base interactions energy: -736.980 where: short stacking energy: -329.228 Base-Backbone interact. energy: 0.469 local terms energy: -356.578452 where: bonds (distance) C4'-P energy: -68.962 bonds (distance) P-C4' energy: -70.746 flat angles C4'-P-C4' energy: -72.069 flat angles P-C4'-P energy: -48.061 tors. eta vs tors. theta energy: -96.740 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: 421 Temperature: 1.000000 Total energy: -1059.977595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.977595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.944253 (E_RNA) where: Base-Base interactions energy: -717.333 where: short stacking energy: -310.019 Base-Backbone interact. energy: -0.593 local terms energy: -343.018000 where: bonds (distance) C4'-P energy: -61.346 bonds (distance) P-C4' energy: -64.011 flat angles C4'-P-C4' energy: -73.945 flat angles P-C4'-P energy: -51.690 tors. eta vs tors. theta energy: -92.026 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: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1024.894208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.894208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.214511 (E_RNA) where: Base-Base interactions energy: -715.026 where: short stacking energy: -304.700 Base-Backbone interact. energy: 0.322 local terms energy: -311.510561 where: bonds (distance) C4'-P energy: -55.482 bonds (distance) P-C4' energy: -57.151 flat angles C4'-P-C4' energy: -69.930 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -86.785 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -920.557183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.557183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.568150 (E_RNA) where: Base-Base interactions energy: -635.838 where: short stacking energy: -269.602 Base-Backbone interact. energy: -1.148 local terms energy: -284.582362 where: bonds (distance) C4'-P energy: -58.843 bonds (distance) P-C4' energy: -61.085 flat angles C4'-P-C4' energy: -63.566 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -66.933 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: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -940.959898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.959898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.494139 (E_RNA) where: Base-Base interactions energy: -655.768 where: short stacking energy: -282.681 Base-Backbone interact. energy: -0.645 local terms energy: -285.081134 where: bonds (distance) C4'-P energy: -63.695 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -63.827 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -76.789 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: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -842.573707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.573707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.578914 (E_RNA) where: Base-Base interactions energy: -558.140 where: short stacking energy: -235.398 Base-Backbone interact. energy: 0.449 local terms energy: -285.887510 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -55.100 flat angles C4'-P-C4' energy: -71.793 flat angles P-C4'-P energy: -45.097 tors. eta vs tors. theta energy: -64.253 Dist. restrs. and SS energy: 1.005 (S_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: 421 Temperature: 1.250000 Total energy: -793.288684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.288684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.226822 (E_RNA) where: Base-Base interactions energy: -528.819 where: short stacking energy: -229.985 Base-Backbone interact. energy: -2.158 local terms energy: -267.249798 where: bonds (distance) C4'-P energy: -51.383 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -60.721 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -61.919 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: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -800.649064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.649064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.769313 (E_RNA) where: Base-Base interactions energy: -555.253 where: short stacking energy: -248.340 Base-Backbone interact. energy: 1.049 local terms energy: -247.565040 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -58.863 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -71.810 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: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -785.449079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.449079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.806422 (E_RNA) where: Base-Base interactions energy: -521.660 where: short stacking energy: -226.607 Base-Backbone interact. energy: -0.133 local terms energy: -264.012656 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -62.116 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -53.418 Dist. restrs. and SS energy: 0.357 (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: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1118.401622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.401622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.030922 (E_RNA) where: Base-Base interactions energy: -769.114 where: short stacking energy: -308.201 Base-Backbone interact. energy: -1.883 local terms energy: -348.034065 where: bonds (distance) C4'-P energy: -64.501 bonds (distance) P-C4' energy: -64.033 flat angles C4'-P-C4' energy: -74.247 flat angles P-C4'-P energy: -53.939 tors. eta vs tors. theta energy: -91.315 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: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1090.121813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.121813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.846763 (E_RNA) where: Base-Base interactions energy: -745.684 where: short stacking energy: -321.274 Base-Backbone interact. energy: -0.551 local terms energy: -347.612500 where: bonds (distance) C4'-P energy: -68.812 bonds (distance) P-C4' energy: -62.980 flat angles C4'-P-C4' energy: -72.204 flat angles P-C4'-P energy: -52.448 tors. eta vs tors. theta energy: -91.169 Dist. restrs. and SS energy: 3.725 (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: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1048.221581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.221581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.505111 (E_RNA) where: Base-Base interactions energy: -713.127 where: short stacking energy: -297.747 Base-Backbone interact. energy: 1.534 local terms energy: -336.912103 where: bonds (distance) C4'-P energy: -54.240 bonds (distance) P-C4' energy: -65.735 flat angles C4'-P-C4' energy: -74.549 flat angles P-C4'-P energy: -55.825 tors. eta vs tors. theta energy: -86.564 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: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -982.511735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.511735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.239636 (E_RNA) where: Base-Base interactions energy: -662.069 where: short stacking energy: -292.787 Base-Backbone interact. energy: -1.338 local terms energy: -319.832969 where: bonds (distance) C4'-P energy: -62.349 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -75.697 flat angles P-C4'-P energy: -50.436 tors. eta vs tors. theta energy: -84.159 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: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -951.352127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.352127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.015763 (E_RNA) where: Base-Base interactions energy: -640.506 where: short stacking energy: -280.786 Base-Backbone interact. energy: -0.447 local terms energy: -311.062189 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -76.386 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -83.299 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: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -881.263119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.263119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.113946 (E_RNA) where: Base-Base interactions energy: -612.181 where: short stacking energy: -256.529 Base-Backbone interact. energy: -0.495 local terms energy: -270.438627 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -59.413 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -69.826 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: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -868.459355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.459355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.723676 (E_RNA) where: Base-Base interactions energy: -589.540 where: short stacking energy: -255.631 Base-Backbone interact. energy: 0.526 local terms energy: -279.709937 where: bonds (distance) C4'-P energy: -53.902 bonds (distance) P-C4' energy: -59.592 flat angles C4'-P-C4' energy: -65.680 flat angles P-C4'-P energy: -41.691 tors. eta vs tors. theta energy: -58.844 Dist. restrs. and SS energy: 0.264 (S_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: 422 Temperature: 1.250000 Total energy: -809.061054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.061054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.803326 (E_RNA) where: Base-Base interactions energy: -549.258 where: short stacking energy: -225.264 Base-Backbone interact. energy: -0.790 local terms energy: -263.755243 where: bonds (distance) C4'-P energy: -56.293 bonds (distance) P-C4' energy: -54.875 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -59.236 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -791.456677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.456677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.454846 (E_RNA) where: Base-Base interactions energy: -537.968 where: short stacking energy: -218.261 Base-Backbone interact. energy: -1.000 local terms energy: -253.486592 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -61.298 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -45.745 tors. eta vs tors. theta energy: -56.565 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: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -775.803870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.803870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.232958 (E_RNA) where: Base-Base interactions energy: -523.127 where: short stacking energy: -217.621 Base-Backbone interact. energy: -1.644 local terms energy: -252.462248 where: bonds (distance) C4'-P energy: -54.655 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -64.703 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -55.629 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: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1120.655412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.655412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.859079 (E_RNA) where: Base-Base interactions energy: -756.693 where: short stacking energy: -338.630 Base-Backbone interact. energy: -2.513 local terms energy: -361.652694 where: bonds (distance) C4'-P energy: -70.049 bonds (distance) P-C4' energy: -70.081 flat angles C4'-P-C4' energy: -72.886 flat angles P-C4'-P energy: -49.304 tors. eta vs tors. theta energy: -99.332 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: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1070.332133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.332133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.829950 (E_RNA) where: Base-Base interactions energy: -746.781 where: short stacking energy: -319.151 Base-Backbone interact. energy: -0.008 local terms energy: -324.041062 where: bonds (distance) C4'-P energy: -57.156 bonds (distance) P-C4' energy: -68.394 flat angles C4'-P-C4' energy: -73.620 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -84.020 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: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1044.306815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.306815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.014476 (E_RNA) where: Base-Base interactions energy: -721.090 where: short stacking energy: -309.089 Base-Backbone interact. energy: -0.363 local terms energy: -324.562059 where: bonds (distance) C4'-P energy: -54.495 bonds (distance) P-C4' energy: -60.062 flat angles C4'-P-C4' energy: -69.630 flat angles P-C4'-P energy: -47.405 tors. eta vs tors. theta energy: -92.970 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: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1019.188041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.188041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.556054 (E_RNA) where: Base-Base interactions energy: -706.456 where: short stacking energy: -310.687 Base-Backbone interact. energy: -1.387 local terms energy: -312.712501 where: bonds (distance) C4'-P energy: -59.548 bonds (distance) P-C4' energy: -61.430 flat angles C4'-P-C4' energy: -70.089 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -90.304 Dist. restrs. and SS energy: 1.368 (S_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: 423 Temperature: 1.100000 Total energy: -944.965157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.965157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.158149 (E_RNA) where: Base-Base interactions energy: -640.801 where: short stacking energy: -278.891 Base-Backbone interact. energy: -0.530 local terms energy: -304.827362 where: bonds (distance) C4'-P energy: -57.244 bonds (distance) P-C4' energy: -58.311 flat angles C4'-P-C4' energy: -67.416 flat angles P-C4'-P energy: -43.765 tors. eta vs tors. theta energy: -78.092 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: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -884.077203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.077203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.257150 (E_RNA) where: Base-Base interactions energy: -595.451 where: short stacking energy: -258.231 Base-Backbone interact. energy: -0.864 local terms energy: -289.942863 where: bonds (distance) C4'-P energy: -52.146 bonds (distance) P-C4' energy: -59.392 flat angles C4'-P-C4' energy: -62.090 flat angles P-C4'-P energy: -42.974 tors. eta vs tors. theta energy: -73.340 Dist. restrs. and SS energy: 2.180 (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: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -851.863452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.863452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.972050 (E_RNA) where: Base-Base interactions energy: -569.594 where: short stacking energy: -233.166 Base-Backbone interact. energy: -0.674 local terms energy: -284.703543 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -68.107 flat angles P-C4'-P energy: -42.713 tors. eta vs tors. theta energy: -64.549 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: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -796.860728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.860728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.802568 (E_RNA) where: Base-Base interactions energy: -542.694 where: short stacking energy: -230.389 Base-Backbone interact. energy: 0.002 local terms energy: -257.110219 where: bonds (distance) C4'-P energy: -56.604 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -63.495 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -51.123 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: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -796.346257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.346257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.731824 (E_RNA) where: Base-Base interactions energy: -545.971 where: short stacking energy: -219.421 Base-Backbone interact. energy: 1.628 local terms energy: -252.388979 where: bonds (distance) C4'-P energy: -52.948 bonds (distance) P-C4' energy: -50.792 flat angles C4'-P-C4' energy: -52.034 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -60.977 Dist. restrs. and SS energy: 0.386 (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: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -784.526052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.526052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.166874 (E_RNA) where: Base-Base interactions energy: -535.564 where: short stacking energy: -225.100 Base-Backbone interact. energy: 2.201 local terms energy: -251.804157 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -56.075 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -42.149 tors. eta vs tors. theta energy: -52.219 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: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1101.777931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.777931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.405971 (E_RNA) where: Base-Base interactions energy: -756.680 where: short stacking energy: -343.635 Base-Backbone interact. energy: -0.945 local terms energy: -344.781299 where: bonds (distance) C4'-P energy: -59.601 bonds (distance) P-C4' energy: -59.884 flat angles C4'-P-C4' energy: -79.390 flat angles P-C4'-P energy: -49.388 tors. eta vs tors. theta energy: -96.519 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1067.706294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.706294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.213520 (E_RNA) where: Base-Base interactions energy: -743.553 where: short stacking energy: -324.816 Base-Backbone interact. energy: -1.549 local terms energy: -323.111568 where: bonds (distance) C4'-P energy: -58.625 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -76.188 flat angles P-C4'-P energy: -47.331 tors. eta vs tors. theta energy: -88.348 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: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1061.849686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.849686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.425009 (E_RNA) where: Base-Base interactions energy: -729.889 where: short stacking energy: -314.298 Base-Backbone interact. energy: 1.039 local terms energy: -335.575794 where: bonds (distance) C4'-P energy: -60.533 bonds (distance) P-C4' energy: -65.987 flat angles C4'-P-C4' energy: -62.772 flat angles P-C4'-P energy: -45.843 tors. eta vs tors. theta energy: -100.441 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: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -993.636615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.636615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.955552 (E_RNA) where: Base-Base interactions energy: -663.299 where: short stacking energy: -291.218 Base-Backbone interact. energy: -2.636 local terms energy: -329.020317 where: bonds (distance) C4'-P energy: -72.355 bonds (distance) P-C4' energy: -61.902 flat angles C4'-P-C4' energy: -68.092 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -88.349 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: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -942.741105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.741105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.757672 (E_RNA) where: Base-Base interactions energy: -657.549 where: short stacking energy: -273.291 Base-Backbone interact. energy: 1.076 local terms energy: -288.284883 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -57.658 flat angles C4'-P-C4' energy: -65.406 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -82.199 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: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -865.578406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.578406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.910501 (E_RNA) where: Base-Base interactions energy: -566.773 where: short stacking energy: -247.724 Base-Backbone interact. energy: 1.063 local terms energy: -300.199939 where: bonds (distance) C4'-P energy: -69.548 bonds (distance) P-C4' energy: -58.958 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -50.902 tors. eta vs tors. theta energy: -65.490 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: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -849.055342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.055342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.455389 (E_RNA) where: Base-Base interactions energy: -563.649 where: short stacking energy: -240.713 Base-Backbone interact. energy: 3.477 local terms energy: -290.283066 where: bonds (distance) C4'-P energy: -66.130 bonds (distance) P-C4' energy: -57.465 flat angles C4'-P-C4' energy: -59.399 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -69.815 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -787.064460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.064460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.956368 (E_RNA) where: Base-Base interactions energy: -541.261 where: short stacking energy: -224.276 Base-Backbone interact. energy: -0.128 local terms energy: -248.567778 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -64.810 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 2.892 (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: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -775.512798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.512798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.442786 (E_RNA) where: Base-Base interactions energy: -532.977 where: short stacking energy: -215.095 Base-Backbone interact. energy: -0.982 local terms energy: -246.483869 where: bonds (distance) C4'-P energy: -50.664 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -59.225 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -51.259 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: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -732.076112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.076112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.747590 (E_RNA) where: Base-Base interactions energy: -511.429 where: short stacking energy: -205.854 Base-Backbone interact. energy: -0.431 local terms energy: -221.886828 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -58.878 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -43.308 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: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1119.375176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.375176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.785274 (E_RNA) where: Base-Base interactions energy: -778.555 where: short stacking energy: -328.831 Base-Backbone interact. energy: -4.205 local terms energy: -337.025743 where: bonds (distance) C4'-P energy: -57.957 bonds (distance) P-C4' energy: -68.420 flat angles C4'-P-C4' energy: -72.315 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -97.715 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: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1084.590420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.590420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.004845 (E_RNA) where: Base-Base interactions energy: -752.646 where: short stacking energy: -319.142 Base-Backbone interact. energy: 1.105 local terms energy: -333.463502 where: bonds (distance) C4'-P energy: -63.500 bonds (distance) P-C4' energy: -55.768 flat angles C4'-P-C4' energy: -65.557 flat angles P-C4'-P energy: -49.883 tors. eta vs tors. theta energy: -98.756 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: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1050.435138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.435138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.421478 (E_RNA) where: Base-Base interactions energy: -719.126 where: short stacking energy: -327.491 Base-Backbone interact. energy: -3.280 local terms energy: -329.015624 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -64.071 flat angles C4'-P-C4' energy: -72.052 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -98.487 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: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -983.298099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.298099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.295870 (E_RNA) where: Base-Base interactions energy: -664.442 where: short stacking energy: -276.519 Base-Backbone interact. energy: -0.842 local terms energy: -320.012522 where: bonds (distance) C4'-P energy: -71.262 bonds (distance) P-C4' energy: -62.648 flat angles C4'-P-C4' energy: -71.105 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -81.003 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: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -989.878940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.878940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.160816 (E_RNA) where: Base-Base interactions energy: -663.496 where: short stacking energy: -305.200 Base-Backbone interact. energy: -0.136 local terms energy: -327.528110 where: bonds (distance) C4'-P energy: -54.102 bonds (distance) P-C4' energy: -61.830 flat angles C4'-P-C4' energy: -73.808 flat angles P-C4'-P energy: -47.659 tors. eta vs tors. theta energy: -90.129 Dist. restrs. and SS energy: 1.282 (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: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -905.500627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.500627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.099294 (E_RNA) where: Base-Base interactions energy: -605.215 where: short stacking energy: -262.641 Base-Backbone interact. energy: -0.851 local terms energy: -301.033719 where: bonds (distance) C4'-P energy: -58.338 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -70.231 flat angles P-C4'-P energy: -43.602 tors. eta vs tors. theta energy: -79.350 Dist. restrs. and SS energy: 1.599 (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: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -850.694227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.694227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.304616 (E_RNA) where: Base-Base interactions energy: -579.083 where: short stacking energy: -239.020 Base-Backbone interact. energy: -1.491 local terms energy: -271.730963 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -54.319 flat angles C4'-P-C4' energy: -65.892 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -63.391 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -825.910783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.910783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.299309 (E_RNA) where: Base-Base interactions energy: -552.555 where: short stacking energy: -222.855 Base-Backbone interact. energy: 0.655 local terms energy: -277.399342 where: bonds (distance) C4'-P energy: -57.743 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -61.500 flat angles P-C4'-P energy: -38.693 tors. eta vs tors. theta energy: -68.189 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: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -802.494322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.494322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.578325 (E_RNA) where: Base-Base interactions energy: -566.689 where: short stacking energy: -250.195 Base-Backbone interact. energy: 4.795 local terms energy: -242.684440 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -63.510 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -65.286 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: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -742.870546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.870546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.728610 (E_RNA) where: Base-Base interactions energy: -495.699 where: short stacking energy: -198.193 Base-Backbone interact. energy: -2.266 local terms energy: -245.763933 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -62.187 flat angles P-C4'-P energy: -39.360 tors. eta vs tors. theta energy: -49.397 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1119.279871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.279871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.897528 (E_RNA) where: Base-Base interactions energy: -760.409 where: short stacking energy: -325.118 Base-Backbone interact. energy: -2.123 local terms energy: -357.365257 where: bonds (distance) C4'-P energy: -69.016 bonds (distance) P-C4' energy: -72.709 flat angles C4'-P-C4' energy: -71.192 flat angles P-C4'-P energy: -53.136 tors. eta vs tors. theta energy: -91.312 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: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1080.907089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.907089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.745997 (E_RNA) where: Base-Base interactions energy: -753.841 where: short stacking energy: -320.246 Base-Backbone interact. energy: -2.000 local terms energy: -325.904791 where: bonds (distance) C4'-P energy: -54.133 bonds (distance) P-C4' energy: -53.757 flat angles C4'-P-C4' energy: -72.528 flat angles P-C4'-P energy: -48.044 tors. eta vs tors. theta energy: -97.443 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: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1041.209674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.209674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.568888 (E_RNA) where: Base-Base interactions energy: -709.945 where: short stacking energy: -324.122 Base-Backbone interact. energy: -0.386 local terms energy: -334.237822 where: bonds (distance) C4'-P energy: -60.704 bonds (distance) P-C4' energy: -61.540 flat angles C4'-P-C4' energy: -72.569 flat angles P-C4'-P energy: -45.618 tors. eta vs tors. theta energy: -93.806 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: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -976.838989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.838989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.340486 (E_RNA) where: Base-Base interactions energy: -656.668 where: short stacking energy: -303.659 Base-Backbone interact. energy: -0.242 local terms energy: -321.431156 where: bonds (distance) C4'-P energy: -58.918 bonds (distance) P-C4' energy: -64.260 flat angles C4'-P-C4' energy: -69.022 flat angles P-C4'-P energy: -46.868 tors. eta vs tors. theta energy: -82.364 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: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -983.092570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.092570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.001575 (E_RNA) where: Base-Base interactions energy: -660.575 where: short stacking energy: -300.808 Base-Backbone interact. energy: -1.644 local terms energy: -321.782200 where: bonds (distance) C4'-P energy: -58.540 bonds (distance) P-C4' energy: -61.125 flat angles C4'-P-C4' energy: -70.793 flat angles P-C4'-P energy: -43.404 tors. eta vs tors. theta energy: -87.920 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: 426 Temperature: 1.150000 Total energy: -918.913956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.913956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.249596 (E_RNA) where: Base-Base interactions energy: -629.924 where: short stacking energy: -274.159 Base-Backbone interact. energy: -0.911 local terms energy: -289.414017 where: bonds (distance) C4'-P energy: -50.478 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -66.145 flat angles P-C4'-P energy: -48.807 tors. eta vs tors. theta energy: -73.079 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: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -914.389518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.389518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.316408 (E_RNA) where: Base-Base interactions energy: -631.257 where: short stacking energy: -256.908 Base-Backbone interact. energy: -1.542 local terms energy: -284.517021 where: bonds (distance) C4'-P energy: -47.935 bonds (distance) P-C4' energy: -60.501 flat angles C4'-P-C4' energy: -66.695 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -71.785 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: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -826.926111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.926111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.219009 (E_RNA) where: Base-Base interactions energy: -560.208 where: short stacking energy: -230.637 Base-Backbone interact. energy: -0.099 local terms energy: -266.912527 where: bonds (distance) C4'-P energy: -52.954 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -59.406 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -61.517 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: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -809.726382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.726382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.525827 (E_RNA) where: Base-Base interactions energy: -567.406 where: short stacking energy: -231.666 Base-Backbone interact. energy: -1.413 local terms energy: -241.706557 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -61.147 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -50.115 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: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -793.823339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.823339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.726909 (E_RNA) where: Base-Base interactions energy: -540.729 where: short stacking energy: -234.067 Base-Backbone interact. energy: -0.232 local terms energy: -253.765162 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -67.259 Dist. restrs. and SS energy: 0.904 (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: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1124.822710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.822710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.022504 (E_RNA) where: Base-Base interactions energy: -778.308 where: short stacking energy: -345.508 Base-Backbone interact. energy: -0.866 local terms energy: -345.848839 where: bonds (distance) C4'-P energy: -63.804 bonds (distance) P-C4' energy: -71.296 flat angles C4'-P-C4' energy: -70.378 flat angles P-C4'-P energy: -42.516 tors. eta vs tors. theta energy: -97.854 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: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1055.128002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.128002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.704844 (E_RNA) where: Base-Base interactions energy: -727.502 where: short stacking energy: -307.552 Base-Backbone interact. energy: -2.453 local terms energy: -327.750266 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -63.066 flat angles C4'-P-C4' energy: -73.012 flat angles P-C4'-P energy: -51.379 tors. eta vs tors. theta energy: -91.374 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: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1054.585381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.585381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.239551 (E_RNA) where: Base-Base interactions energy: -723.722 where: short stacking energy: -311.725 Base-Backbone interact. energy: -1.085 local terms energy: -330.433336 where: bonds (distance) C4'-P energy: -59.095 bonds (distance) P-C4' energy: -71.120 flat angles C4'-P-C4' energy: -66.094 flat angles P-C4'-P energy: -42.699 tors. eta vs tors. theta energy: -91.426 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: 427 Temperature: 1.050000 Total energy: -1015.027883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.027883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.004837 (E_RNA) where: Base-Base interactions energy: -687.248 where: short stacking energy: -303.045 Base-Backbone interact. energy: -1.777 local terms energy: -326.979576 where: bonds (distance) C4'-P energy: -62.834 bonds (distance) P-C4' energy: -58.291 flat angles C4'-P-C4' energy: -72.685 flat angles P-C4'-P energy: -44.616 tors. eta vs tors. theta energy: -88.553 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: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -926.684784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.684784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.543988 (E_RNA) where: Base-Base interactions energy: -633.462 where: short stacking energy: -276.392 Base-Backbone interact. energy: -1.536 local terms energy: -292.546914 where: bonds (distance) C4'-P energy: -57.144 bonds (distance) P-C4' energy: -56.878 flat angles C4'-P-C4' energy: -62.048 flat angles P-C4'-P energy: -47.273 tors. eta vs tors. theta energy: -69.204 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: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -912.280723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.280723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.097045 (E_RNA) where: Base-Base interactions energy: -623.588 where: short stacking energy: -267.707 Base-Backbone interact. energy: 0.896 local terms energy: -290.405359 where: bonds (distance) C4'-P energy: -58.465 bonds (distance) P-C4' energy: -60.121 flat angles C4'-P-C4' energy: -62.039 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -70.676 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: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -868.885329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.885329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.442514 (E_RNA) where: Base-Base interactions energy: -591.090 where: short stacking energy: -227.302 Base-Backbone interact. energy: -1.724 local terms energy: -276.627977 where: bonds (distance) C4'-P energy: -60.601 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -64.271 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: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -839.779751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.779751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.541111 (E_RNA) where: Base-Base interactions energy: -577.092 where: short stacking energy: -257.665 Base-Backbone interact. energy: 0.573 local terms energy: -264.022469 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -59.903 flat angles C4'-P-C4' energy: -64.636 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -68.986 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: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -767.299546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.299546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.111899 (E_RNA) where: Base-Base interactions energy: -508.909 where: short stacking energy: -219.363 Base-Backbone interact. energy: 1.679 local terms energy: -260.881374 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -61.910 flat angles C4'-P-C4' energy: -61.634 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -57.059 Dist. restrs. and SS energy: 0.812 (S_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: 427 Temperature: 1.350000 Total energy: -802.480208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.480208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.506739 (E_RNA) where: Base-Base interactions energy: -561.807 where: short stacking energy: -233.360 Base-Backbone interact. energy: 1.003 local terms energy: -242.703212 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -56.770 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -40.781 tors. eta vs tors. theta energy: -59.793 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: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1128.028337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.028337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.581032 (E_RNA) where: Base-Base interactions energy: -769.085 where: short stacking energy: -341.749 Base-Backbone interact. energy: -0.286 local terms energy: -359.209702 where: bonds (distance) C4'-P energy: -68.615 bonds (distance) P-C4' energy: -60.855 flat angles C4'-P-C4' energy: -80.717 flat angles P-C4'-P energy: -54.932 tors. eta vs tors. theta energy: -94.091 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: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1074.831512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.831512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.609496 (E_RNA) where: Base-Base interactions energy: -738.324 where: short stacking energy: -328.087 Base-Backbone interact. energy: -1.426 local terms energy: -339.858849 where: bonds (distance) C4'-P energy: -62.873 bonds (distance) P-C4' energy: -60.857 flat angles C4'-P-C4' energy: -68.422 flat angles P-C4'-P energy: -47.417 tors. eta vs tors. theta energy: -100.290 Dist. restrs. and SS energy: 4.778 (S_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: 428 Temperature: 1.000000 Total energy: -1056.298254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.298254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.683405 (E_RNA) where: Base-Base interactions energy: -735.212 where: short stacking energy: -313.739 Base-Backbone interact. energy: 0.470 local terms energy: -321.941174 where: bonds (distance) C4'-P energy: -63.980 bonds (distance) P-C4' energy: -54.525 flat angles C4'-P-C4' energy: -70.136 flat angles P-C4'-P energy: -39.920 tors. eta vs tors. theta energy: -93.381 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: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1014.334851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.334851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.430358 (E_RNA) where: Base-Base interactions energy: -699.852 where: short stacking energy: -306.495 Base-Backbone interact. energy: -2.058 local terms energy: -313.520499 where: bonds (distance) C4'-P energy: -56.011 bonds (distance) P-C4' energy: -56.848 flat angles C4'-P-C4' energy: -66.499 flat angles P-C4'-P energy: -40.988 tors. eta vs tors. theta energy: -93.173 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: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -889.471017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.471017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.285590 (E_RNA) where: Base-Base interactions energy: -612.549 where: short stacking energy: -254.304 Base-Backbone interact. energy: -0.997 local terms energy: -277.740284 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -59.313 flat angles C4'-P-C4' energy: -59.926 flat angles P-C4'-P energy: -50.791 tors. eta vs tors. theta energy: -62.569 Dist. restrs. and SS energy: 1.815 (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: 428 Temperature: 1.150000 Total energy: -905.271876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.271876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.120741 (E_RNA) where: Base-Base interactions energy: -602.618 where: short stacking energy: -268.041 Base-Backbone interact. energy: -1.482 local terms energy: -303.020290 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -65.864 flat angles C4'-P-C4' energy: -71.244 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -73.650 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: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -849.556293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.556293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.306940 (E_RNA) where: Base-Base interactions energy: -591.256 where: short stacking energy: -246.443 Base-Backbone interact. energy: 0.187 local terms energy: -260.238248 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -57.401 flat angles C4'-P-C4' energy: -60.927 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -59.835 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: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -832.143640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.143640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.921341 (E_RNA) where: Base-Base interactions energy: -558.244 where: short stacking energy: -237.116 Base-Backbone interact. energy: -0.088 local terms energy: -274.588950 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -66.751 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -66.578 Dist. restrs. and SS energy: 0.778 (S_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: 428 Temperature: 1.300000 Total energy: -812.159187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.159187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.788137 (E_RNA) where: Base-Base interactions energy: -549.417 where: short stacking energy: -245.571 Base-Backbone interact. energy: -1.043 local terms energy: -262.328505 where: bonds (distance) C4'-P energy: -58.315 bonds (distance) P-C4' energy: -62.546 flat angles C4'-P-C4' energy: -56.696 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -48.131 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: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -772.889140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.889140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.478286 (E_RNA) where: Base-Base interactions energy: -520.688 where: short stacking energy: -204.563 Base-Backbone interact. energy: 4.029 local terms energy: -256.819562 where: bonds (distance) C4'-P energy: -59.269 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -58.819 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -54.055 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: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1110.495955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.495955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.883381 (E_RNA) where: Base-Base interactions energy: -765.741 where: short stacking energy: -337.585 Base-Backbone interact. energy: -0.037 local terms energy: -345.104850 where: bonds (distance) C4'-P energy: -66.532 bonds (distance) P-C4' energy: -64.953 flat angles C4'-P-C4' energy: -71.960 flat angles P-C4'-P energy: -49.452 tors. eta vs tors. theta energy: -92.208 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: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1072.657951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.657951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.975997 (E_RNA) where: Base-Base interactions energy: -731.687 where: short stacking energy: -319.846 Base-Backbone interact. energy: -0.728 local terms energy: -340.560740 where: bonds (distance) C4'-P energy: -63.354 bonds (distance) P-C4' energy: -66.901 flat angles C4'-P-C4' energy: -68.688 flat angles P-C4'-P energy: -46.282 tors. eta vs tors. theta energy: -95.335 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: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1077.875235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.875235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.293967 (E_RNA) where: Base-Base interactions energy: -744.269 where: short stacking energy: -336.948 Base-Backbone interact. energy: -2.293 local terms energy: -333.731736 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -57.056 flat angles C4'-P-C4' energy: -70.268 flat angles P-C4'-P energy: -47.307 tors. eta vs tors. theta energy: -106.805 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: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1018.700160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.700160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.522354 (E_RNA) where: Base-Base interactions energy: -713.058 where: short stacking energy: -301.578 Base-Backbone interact. energy: 0.034 local terms energy: -308.497926 where: bonds (distance) C4'-P energy: -64.805 bonds (distance) P-C4' energy: -59.551 flat angles C4'-P-C4' energy: -58.403 flat angles P-C4'-P energy: -41.329 tors. eta vs tors. theta energy: -84.410 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -940.748683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.748683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.866363 (E_RNA) where: Base-Base interactions energy: -637.390 where: short stacking energy: -288.868 Base-Backbone interact. energy: -1.539 local terms energy: -302.937957 where: bonds (distance) C4'-P energy: -55.111 bonds (distance) P-C4' energy: -60.231 flat angles C4'-P-C4' energy: -61.815 flat angles P-C4'-P energy: -43.402 tors. eta vs tors. theta energy: -82.379 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: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -878.567733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.567733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.569185 (E_RNA) where: Base-Base interactions energy: -601.881 where: short stacking energy: -263.095 Base-Backbone interact. energy: 0.863 local terms energy: -279.551368 where: bonds (distance) C4'-P energy: -59.426 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -59.061 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -66.186 Dist. restrs. and SS energy: 2.001 (S_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: -857.695910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.695910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.118278 (E_RNA) where: Base-Base interactions energy: -582.906 where: short stacking energy: -251.352 Base-Backbone interact. energy: -0.045 local terms energy: -275.167507 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -65.930 flat angles P-C4'-P energy: -44.184 tors. eta vs tors. theta energy: -65.043 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: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -830.436011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.436011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.805114 (E_RNA) where: Base-Base interactions energy: -567.495 where: short stacking energy: -252.283 Base-Backbone interact. energy: -0.922 local terms energy: -265.387929 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -63.667 flat angles C4'-P-C4' energy: -64.000 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -64.890 Dist. restrs. and SS energy: 3.369 (S_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: 429 Temperature: 1.300000 Total energy: -780.850307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.850307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.422084 (E_RNA) where: Base-Base interactions energy: -530.142 where: short stacking energy: -226.256 Base-Backbone interact. energy: -0.964 local terms energy: -250.315715 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -61.705 flat angles C4'-P-C4' energy: -60.971 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -50.029 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: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -766.138975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.138975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.850029 (E_RNA) where: Base-Base interactions energy: -532.553 where: short stacking energy: -209.947 Base-Backbone interact. energy: -1.194 local terms energy: -234.102360 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -57.532 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -49.819 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: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1124.347169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.347169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.502468 (E_RNA) where: Base-Base interactions energy: -756.664 where: short stacking energy: -343.882 Base-Backbone interact. energy: 0.372 local terms energy: -368.210917 where: bonds (distance) C4'-P energy: -71.054 bonds (distance) P-C4' energy: -66.534 flat angles C4'-P-C4' energy: -78.608 flat angles P-C4'-P energy: -54.318 tors. eta vs tors. theta energy: -97.697 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1081.077677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.077677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.401763 (E_RNA) where: Base-Base interactions energy: -724.869 where: short stacking energy: -323.531 Base-Backbone interact. energy: -0.589 local terms energy: -355.943238 where: bonds (distance) C4'-P energy: -69.380 bonds (distance) P-C4' energy: -65.943 flat angles C4'-P-C4' energy: -71.862 flat angles P-C4'-P energy: -49.784 tors. eta vs tors. theta energy: -98.974 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: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1052.520727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.520727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.507411 (E_RNA) where: Base-Base interactions energy: -724.366 where: short stacking energy: -312.052 Base-Backbone interact. energy: -1.451 local terms energy: -330.689573 where: bonds (distance) C4'-P energy: -65.916 bonds (distance) P-C4' energy: -53.746 flat angles C4'-P-C4' energy: -62.969 flat angles P-C4'-P energy: -52.737 tors. eta vs tors. theta energy: -95.321 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: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -995.056638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.056638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.771337 (E_RNA) where: Base-Base interactions energy: -681.785 where: short stacking energy: -301.396 Base-Backbone interact. energy: -0.961 local terms energy: -313.024713 where: bonds (distance) C4'-P energy: -54.768 bonds (distance) P-C4' energy: -60.536 flat angles C4'-P-C4' energy: -68.605 flat angles P-C4'-P energy: -47.822 tors. eta vs tors. theta energy: -81.294 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -899.246302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.246302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.345474 (E_RNA) where: Base-Base interactions energy: -588.246 where: short stacking energy: -242.469 Base-Backbone interact. energy: -2.715 local terms energy: -309.384556 where: bonds (distance) C4'-P energy: -61.278 bonds (distance) P-C4' energy: -57.807 flat angles C4'-P-C4' energy: -72.221 flat angles P-C4'-P energy: -44.093 tors. eta vs tors. theta energy: -73.985 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: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -899.772815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.772815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.777338 (E_RNA) where: Base-Base interactions energy: -605.913 where: short stacking energy: -269.184 Base-Backbone interact. energy: -1.704 local terms energy: -293.160286 where: bonds (distance) C4'-P energy: -64.115 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -64.485 flat angles P-C4'-P energy: -39.681 tors. eta vs tors. theta energy: -75.282 Dist. restrs. and SS energy: 1.005 (S_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: 430 Temperature: 1.200000 Total energy: -884.379110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.379110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.757985 (E_RNA) where: Base-Base interactions energy: -593.852 where: short stacking energy: -255.837 Base-Backbone interact. energy: -0.554 local terms energy: -294.351468 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -60.461 flat angles C4'-P-C4' energy: -72.352 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -74.365 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: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -826.982810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.982810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.878620 (E_RNA) where: Base-Base interactions energy: -582.278 where: short stacking energy: -231.197 Base-Backbone interact. energy: -0.353 local terms energy: -245.247137 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -59.892 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -56.548 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: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -780.255384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.255384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.913134 (E_RNA) where: Base-Base interactions energy: -515.512 where: short stacking energy: -219.776 Base-Backbone interact. energy: 0.237 local terms energy: -266.637775 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -63.212 flat angles C4'-P-C4' energy: -59.031 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -57.532 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: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -757.763110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.763110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.958714 (E_RNA) where: Base-Base interactions energy: -507.860 where: short stacking energy: -218.012 Base-Backbone interact. energy: -1.192 local terms energy: -252.907457 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -65.296 flat angles C4'-P-C4' energy: -59.828 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1122.313109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.313109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.746180 (E_RNA) where: Base-Base interactions energy: -763.518 where: short stacking energy: -342.145 Base-Backbone interact. energy: -0.352 local terms energy: -358.876001 where: bonds (distance) C4'-P energy: -68.060 bonds (distance) P-C4' energy: -60.678 flat angles C4'-P-C4' energy: -77.213 flat angles P-C4'-P energy: -51.068 tors. eta vs tors. theta energy: -101.857 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: 431 Temperature: 0.950000 Total energy: -1079.372863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.372863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.198987 (E_RNA) where: Base-Base interactions energy: -721.712 where: short stacking energy: -327.951 Base-Backbone interact. energy: -1.961 local terms energy: -356.526535 where: bonds (distance) C4'-P energy: -60.859 bonds (distance) P-C4' energy: -63.906 flat angles C4'-P-C4' energy: -76.476 flat angles P-C4'-P energy: -50.544 tors. eta vs tors. theta energy: -104.742 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1013.467569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.467569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.700031 (E_RNA) where: Base-Base interactions energy: -696.009 where: short stacking energy: -311.533 Base-Backbone interact. energy: -1.053 local terms energy: -319.637987 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -67.257 flat angles C4'-P-C4' energy: -66.263 flat angles P-C4'-P energy: -48.668 tors. eta vs tors. theta energy: -93.034 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: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -965.797273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.797273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.926284 (E_RNA) where: Base-Base interactions energy: -664.448 where: short stacking energy: -309.670 Base-Backbone interact. energy: -0.765 local terms energy: -301.714196 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -65.238 flat angles P-C4'-P energy: -46.040 tors. eta vs tors. theta energy: -84.788 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: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -889.902617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.902617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.107443 (E_RNA) where: Base-Base interactions energy: -583.082 where: short stacking energy: -270.913 Base-Backbone interact. energy: -2.713 local terms energy: -305.312673 where: bonds (distance) C4'-P energy: -59.782 bonds (distance) P-C4' energy: -64.902 flat angles C4'-P-C4' energy: -62.118 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -77.907 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: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -937.995812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.995812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.127036 (E_RNA) where: Base-Base interactions energy: -646.060 where: short stacking energy: -292.072 Base-Backbone interact. energy: -0.241 local terms energy: -292.826448 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -56.528 flat angles C4'-P-C4' energy: -64.732 flat angles P-C4'-P energy: -43.051 tors. eta vs tors. theta energy: -80.810 Dist. restrs. and SS energy: 1.131 (S_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: 431 Temperature: 1.200000 Total energy: -887.549751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.549751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.142185 (E_RNA) where: Base-Base interactions energy: -613.548 where: short stacking energy: -259.052 Base-Backbone interact. energy: -1.654 local terms energy: -272.940221 where: bonds (distance) C4'-P energy: -58.310 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -61.544 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -65.455 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: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -813.641669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.641669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.981659 (E_RNA) where: Base-Base interactions energy: -556.805 where: short stacking energy: -241.476 Base-Backbone interact. energy: 0.682 local terms energy: -259.857971 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -52.568 flat angles C4'-P-C4' energy: -62.774 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -60.585 Dist. restrs. and SS energy: 2.340 (S_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: 431 Temperature: 1.300000 Total energy: -771.403743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.403743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.644390 (E_RNA) where: Base-Base interactions energy: -526.903 where: short stacking energy: -217.798 Base-Backbone interact. energy: -1.161 local terms energy: -244.580710 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -62.188 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -53.391 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: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -787.068433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.068433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.809473 (E_RNA) where: Base-Base interactions energy: -547.888 where: short stacking energy: -233.153 Base-Backbone interact. energy: -1.337 local terms energy: -242.583776 where: bonds (distance) C4'-P energy: -50.229 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -60.211 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1118.108627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.108627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.975443 (E_RNA) where: Base-Base interactions energy: -760.011 where: short stacking energy: -349.035 Base-Backbone interact. energy: 0.847 local terms energy: -359.811664 where: bonds (distance) C4'-P energy: -70.018 bonds (distance) P-C4' energy: -63.144 flat angles C4'-P-C4' energy: -76.675 flat angles P-C4'-P energy: -52.558 tors. eta vs tors. theta energy: -97.415 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: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1060.606892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.606892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.301877 (E_RNA) where: Base-Base interactions energy: -715.434 where: short stacking energy: -317.400 Base-Backbone interact. energy: -0.670 local terms energy: -345.197525 where: bonds (distance) C4'-P energy: -52.507 bonds (distance) P-C4' energy: -66.787 flat angles C4'-P-C4' energy: -73.247 flat angles P-C4'-P energy: -56.824 tors. eta vs tors. theta energy: -95.832 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: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1051.415218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.415218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.245894 (E_RNA) where: Base-Base interactions energy: -731.836 where: short stacking energy: -308.054 Base-Backbone interact. energy: 0.945 local terms energy: -324.354978 where: bonds (distance) C4'-P energy: -57.673 bonds (distance) P-C4' energy: -57.475 flat angles C4'-P-C4' energy: -69.991 flat angles P-C4'-P energy: -44.638 tors. eta vs tors. theta energy: -94.578 Dist. restrs. and SS energy: 3.831 (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: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1001.528626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.528626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.174049 (E_RNA) where: Base-Base interactions energy: -692.653 where: short stacking energy: -274.893 Base-Backbone interact. energy: 0.726 local terms energy: -311.247181 where: bonds (distance) C4'-P energy: -62.664 bonds (distance) P-C4' energy: -57.072 flat angles C4'-P-C4' energy: -65.512 flat angles P-C4'-P energy: -48.990 tors. eta vs tors. theta energy: -77.008 Dist. restrs. and SS energy: 1.645 (S_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: 432 Temperature: 1.100000 Total energy: -936.598319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.598319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.947627 (E_RNA) where: Base-Base interactions energy: -634.771 where: short stacking energy: -274.669 Base-Backbone interact. energy: 3.229 local terms energy: -305.405525 where: bonds (distance) C4'-P energy: -61.125 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -70.815 flat angles P-C4'-P energy: -45.590 tors. eta vs tors. theta energy: -72.951 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: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -921.566301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.566301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.182889 (E_RNA) where: Base-Base interactions energy: -630.076 where: short stacking energy: -295.520 Base-Backbone interact. energy: -0.810 local terms energy: -291.297003 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -68.142 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -79.277 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: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -861.793860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.793860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.577660 (E_RNA) where: Base-Base interactions energy: -577.762 where: short stacking energy: -242.494 Base-Backbone interact. energy: 0.873 local terms energy: -285.688705 where: bonds (distance) C4'-P energy: -59.062 bonds (distance) P-C4' energy: -55.805 flat angles C4'-P-C4' energy: -60.599 flat angles P-C4'-P energy: -52.749 tors. eta vs tors. theta energy: -57.474 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: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -834.960327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.960327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.673233 (E_RNA) where: Base-Base interactions energy: -573.511 where: short stacking energy: -246.770 Base-Backbone interact. energy: 0.796 local terms energy: -262.957941 where: bonds (distance) C4'-P energy: -53.360 bonds (distance) P-C4' energy: -61.309 flat angles C4'-P-C4' energy: -59.542 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -62.154 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: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -805.965436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.965436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.300415 (E_RNA) where: Base-Base interactions energy: -545.827 where: short stacking energy: -238.219 Base-Backbone interact. energy: -0.236 local terms energy: -263.237728 where: bonds (distance) C4'-P energy: -62.676 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -59.393 flat angles P-C4'-P energy: -41.133 tors. eta vs tors. theta energy: -53.634 Dist. restrs. and SS energy: 3.335 (S_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: 432 Temperature: 1.350000 Total energy: -781.340458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.340458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.468112 (E_RNA) where: Base-Base interactions energy: -534.720 where: short stacking energy: -225.452 Base-Backbone interact. energy: 1.501 local terms energy: -251.249024 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -67.366 Dist. restrs. and SS energy: 3.128 (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: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1117.521337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.521337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.466162 (E_RNA) where: Base-Base interactions energy: -767.072 where: short stacking energy: -334.326 Base-Backbone interact. energy: -1.332 local terms energy: -350.061548 where: bonds (distance) C4'-P energy: -60.466 bonds (distance) P-C4' energy: -69.704 flat angles C4'-P-C4' energy: -70.380 flat angles P-C4'-P energy: -53.573 tors. eta vs tors. theta energy: -95.939 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: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1064.750969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.750969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.078445 (E_RNA) where: Base-Base interactions energy: -715.766 where: short stacking energy: -323.885 Base-Backbone interact. energy: -1.475 local terms energy: -347.838271 where: bonds (distance) C4'-P energy: -59.584 bonds (distance) P-C4' energy: -69.200 flat angles C4'-P-C4' energy: -79.620 flat angles P-C4'-P energy: -43.312 tors. eta vs tors. theta energy: -96.123 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: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1024.631145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.631145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.119621 (E_RNA) where: Base-Base interactions energy: -682.337 where: short stacking energy: -313.045 Base-Backbone interact. energy: -2.981 local terms energy: -343.802239 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -66.668 flat angles C4'-P-C4' energy: -75.553 flat angles P-C4'-P energy: -51.644 tors. eta vs tors. theta energy: -96.074 Dist. restrs. and SS energy: 4.488 (S_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: 433 Temperature: 1.050000 Total energy: -968.429472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.429472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.939011 (E_RNA) where: Base-Base interactions energy: -675.765 where: short stacking energy: -286.191 Base-Backbone interact. energy: -0.147 local terms energy: -294.026929 where: bonds (distance) C4'-P energy: -53.739 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -70.920 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -78.719 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: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -965.671435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.671435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.559412 (E_RNA) where: Base-Base interactions energy: -653.042 where: short stacking energy: -282.868 Base-Backbone interact. energy: -0.604 local terms energy: -313.913342 where: bonds (distance) C4'-P energy: -58.991 bonds (distance) P-C4' energy: -63.676 flat angles C4'-P-C4' energy: -69.316 flat angles P-C4'-P energy: -44.785 tors. eta vs tors. theta energy: -77.145 Dist. restrs. and SS energy: 1.888 (S_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: 433 Temperature: 1.150000 Total energy: -881.771241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.771241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.933307 (E_RNA) where: Base-Base interactions energy: -606.369 where: short stacking energy: -267.799 Base-Backbone interact. energy: -0.286 local terms energy: -276.278433 where: bonds (distance) C4'-P energy: -55.127 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -77.077 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: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -862.106006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.106006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.017895 (E_RNA) where: Base-Base interactions energy: -582.769 where: short stacking energy: -232.628 Base-Backbone interact. energy: 0.020 local terms energy: -281.269524 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -60.583 flat angles C4'-P-C4' energy: -63.210 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -71.508 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: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -824.758261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.758261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.639269 (E_RNA) where: Base-Base interactions energy: -555.684 where: short stacking energy: -232.439 Base-Backbone interact. energy: -1.295 local terms energy: -268.660917 where: bonds (distance) C4'-P energy: -50.836 bonds (distance) P-C4' energy: -56.332 flat angles C4'-P-C4' energy: -64.233 flat angles P-C4'-P energy: -42.013 tors. eta vs tors. theta energy: -55.248 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: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -785.806786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.806786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.413763 (E_RNA) where: Base-Base interactions energy: -544.076 where: short stacking energy: -221.022 Base-Backbone interact. energy: 0.353 local terms energy: -242.690976 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -61.248 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -60.800 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: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -756.536133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.536133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.575393 (E_RNA) where: Base-Base interactions energy: -525.379 where: short stacking energy: -213.601 Base-Backbone interact. energy: -0.198 local terms energy: -231.998075 where: bonds (distance) C4'-P energy: -54.453 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -41.074 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: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1119.462398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.462398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.908592 (E_RNA) where: Base-Base interactions energy: -770.169 where: short stacking energy: -344.153 Base-Backbone interact. energy: 1.597 local terms energy: -351.336501 where: bonds (distance) C4'-P energy: -71.938 bonds (distance) P-C4' energy: -61.291 flat angles C4'-P-C4' energy: -74.680 flat angles P-C4'-P energy: -47.779 tors. eta vs tors. theta energy: -95.648 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: 434 Temperature: 0.950000 Total energy: -1087.354512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.354512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.660841 (E_RNA) where: Base-Base interactions energy: -737.346 where: short stacking energy: -351.914 Base-Backbone interact. energy: -1.407 local terms energy: -348.907869 where: bonds (distance) C4'-P energy: -57.547 bonds (distance) P-C4' energy: -64.629 flat angles C4'-P-C4' energy: -75.741 flat angles P-C4'-P energy: -50.808 tors. eta vs tors. theta energy: -100.182 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: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1028.239280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.239280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.362559 (E_RNA) where: Base-Base interactions energy: -702.492 where: short stacking energy: -310.150 Base-Backbone interact. energy: -1.219 local terms energy: -327.651887 where: bonds (distance) C4'-P energy: -56.266 bonds (distance) P-C4' energy: -63.671 flat angles C4'-P-C4' energy: -73.016 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -91.806 Dist. restrs. and SS energy: 3.123 (S_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: 434 Temperature: 1.050000 Total energy: -962.826737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.826737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.560791 (E_RNA) where: Base-Base interactions energy: -631.660 where: short stacking energy: -281.265 Base-Backbone interact. energy: -1.477 local terms energy: -331.423700 where: bonds (distance) C4'-P energy: -64.678 bonds (distance) P-C4' energy: -60.936 flat angles C4'-P-C4' energy: -63.886 flat angles P-C4'-P energy: -55.208 tors. eta vs tors. theta energy: -86.716 Dist. restrs. and SS energy: 1.734 (S_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: 434 Temperature: 1.100000 Total energy: -900.387690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.387690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.965183 (E_RNA) where: Base-Base interactions energy: -616.722 where: short stacking energy: -281.759 Base-Backbone interact. energy: 1.809 local terms energy: -286.052283 where: bonds (distance) C4'-P energy: -57.696 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -66.502 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -73.795 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: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -899.250651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.250651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.173837 (E_RNA) where: Base-Base interactions energy: -613.883 where: short stacking energy: -267.733 Base-Backbone interact. energy: -0.728 local terms energy: -285.563417 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -56.042 flat angles C4'-P-C4' energy: -62.306 flat angles P-C4'-P energy: -41.304 tors. eta vs tors. theta energy: -82.680 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: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -853.940976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.940976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.984594 (E_RNA) where: Base-Base interactions energy: -577.584 where: short stacking energy: -253.225 Base-Backbone interact. energy: -0.331 local terms energy: -277.070087 where: bonds (distance) C4'-P energy: -59.205 bonds (distance) P-C4' energy: -58.017 flat angles C4'-P-C4' energy: -61.591 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -70.302 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: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -851.541916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.541916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.372939 (E_RNA) where: Base-Base interactions energy: -589.870 where: short stacking energy: -263.047 Base-Backbone interact. energy: 0.117 local terms energy: -263.619682 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -68.757 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: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -775.292234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.292234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.478391 (E_RNA) where: Base-Base interactions energy: -516.700 where: short stacking energy: -225.762 Base-Backbone interact. energy: -0.514 local terms energy: -259.264956 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -63.685 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -38.318 tors. eta vs tors. theta energy: -50.248 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: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -750.720756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.720756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.834616 (E_RNA) where: Base-Base interactions energy: -522.072 where: short stacking energy: -212.213 Base-Backbone interact. energy: -2.793 local terms energy: -226.969588 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -46.266 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: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1114.413568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.413568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.227326 (E_RNA) where: Base-Base interactions energy: -754.832 where: short stacking energy: -331.238 Base-Backbone interact. energy: -0.751 local terms energy: -359.644468 where: bonds (distance) C4'-P energy: -68.000 bonds (distance) P-C4' energy: -67.796 flat angles C4'-P-C4' energy: -71.783 flat angles P-C4'-P energy: -53.889 tors. eta vs tors. theta energy: -98.177 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: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1085.968832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.968832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.423267 (E_RNA) where: Base-Base interactions energy: -742.158 where: short stacking energy: -340.707 Base-Backbone interact. energy: 0.105 local terms energy: -345.370764 where: bonds (distance) C4'-P energy: -59.198 bonds (distance) P-C4' energy: -66.384 flat angles C4'-P-C4' energy: -67.746 flat angles P-C4'-P energy: -53.580 tors. eta vs tors. theta energy: -98.463 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1034.335363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.335363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.885710 (E_RNA) where: Base-Base interactions energy: -719.256 where: short stacking energy: -318.415 Base-Backbone interact. energy: -2.584 local terms energy: -319.045684 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -60.322 flat angles C4'-P-C4' energy: -70.302 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -94.542 Dist. restrs. and SS energy: 6.550 (S_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: 435 Temperature: 1.050000 Total energy: -1012.424870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.424870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.419587 (E_RNA) where: Base-Base interactions energy: -673.816 where: short stacking energy: -283.652 Base-Backbone interact. energy: -1.977 local terms energy: -337.627168 where: bonds (distance) C4'-P energy: -61.903 bonds (distance) P-C4' energy: -62.756 flat angles C4'-P-C4' energy: -75.484 flat angles P-C4'-P energy: -53.466 tors. eta vs tors. theta energy: -84.018 Dist. restrs. and SS energy: 0.995 (S_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: 435 Temperature: 1.100000 Total energy: -902.812441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.812441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.753649 (E_RNA) where: Base-Base interactions energy: -606.110 where: short stacking energy: -265.104 Base-Backbone interact. energy: -0.932 local terms energy: -296.711870 where: bonds (distance) C4'-P energy: -60.229 bonds (distance) P-C4' energy: -54.527 flat angles C4'-P-C4' energy: -63.905 flat angles P-C4'-P energy: -43.896 tors. eta vs tors. theta energy: -74.155 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: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -911.118395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.118395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.938866 (E_RNA) where: Base-Base interactions energy: -604.877 where: short stacking energy: -265.234 Base-Backbone interact. energy: -1.472 local terms energy: -305.590273 where: bonds (distance) C4'-P energy: -56.657 bonds (distance) P-C4' energy: -57.231 flat angles C4'-P-C4' energy: -64.324 flat angles P-C4'-P energy: -43.599 tors. eta vs tors. theta energy: -83.779 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: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -825.952188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.952188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.824278 (E_RNA) where: Base-Base interactions energy: -562.141 where: short stacking energy: -249.465 Base-Backbone interact. energy: -1.299 local terms energy: -265.384471 where: bonds (distance) C4'-P energy: -55.272 bonds (distance) P-C4' energy: -56.480 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -67.033 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: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -853.746231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.746231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.158879 (E_RNA) where: Base-Base interactions energy: -584.087 where: short stacking energy: -251.281 Base-Backbone interact. energy: -0.735 local terms energy: -270.337112 where: bonds (distance) C4'-P energy: -58.416 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -65.205 Dist. restrs. and SS energy: 1.413 (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: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -815.789002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.789002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.547746 (E_RNA) where: Base-Base interactions energy: -561.904 where: short stacking energy: -245.520 Base-Backbone interact. energy: 0.739 local terms energy: -257.383401 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -62.693 flat angles P-C4'-P energy: -40.499 tors. eta vs tors. theta energy: -69.925 Dist. restrs. and SS energy: 2.759 (S_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: 435 Temperature: 1.350000 Total energy: -765.774102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.774102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.723870 (E_RNA) where: Base-Base interactions energy: -514.424 where: short stacking energy: -226.244 Base-Backbone interact. energy: -1.274 local terms energy: -251.025140 where: bonds (distance) C4'-P energy: -53.770 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -56.243 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -61.384 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: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1117.664602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.664602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.704117 (E_RNA) where: Base-Base interactions energy: -769.348 where: short stacking energy: -335.034 Base-Backbone interact. energy: 1.266 local terms energy: -350.621696 where: bonds (distance) C4'-P energy: -66.607 bonds (distance) P-C4' energy: -68.447 flat angles C4'-P-C4' energy: -67.175 flat angles P-C4'-P energy: -57.395 tors. eta vs tors. theta energy: -90.998 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: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1060.387726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.387726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.107550 (E_RNA) where: Base-Base interactions energy: -722.501 where: short stacking energy: -319.287 Base-Backbone interact. energy: -0.068 local terms energy: -338.537941 where: bonds (distance) C4'-P energy: -59.794 bonds (distance) P-C4' energy: -72.278 flat angles C4'-P-C4' energy: -65.500 flat angles P-C4'-P energy: -46.492 tors. eta vs tors. theta energy: -94.473 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: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1035.544649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.544649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.497195 (E_RNA) where: Base-Base interactions energy: -712.799 where: short stacking energy: -322.541 Base-Backbone interact. energy: 0.578 local terms energy: -329.276566 where: bonds (distance) C4'-P energy: -55.027 bonds (distance) P-C4' energy: -62.305 flat angles C4'-P-C4' energy: -72.323 flat angles P-C4'-P energy: -48.167 tors. eta vs tors. theta energy: -91.455 Dist. restrs. and SS energy: 5.953 (S_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: 436 Temperature: 1.050000 Total energy: -970.202585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.202585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.848415 (E_RNA) where: Base-Base interactions energy: -650.219 where: short stacking energy: -274.374 Base-Backbone interact. energy: -1.916 local terms energy: -318.714275 where: bonds (distance) C4'-P energy: -63.891 bonds (distance) P-C4' energy: -65.227 flat angles C4'-P-C4' energy: -66.133 flat angles P-C4'-P energy: -46.513 tors. eta vs tors. theta energy: -76.951 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: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -920.150730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.150730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.910163 (E_RNA) where: Base-Base interactions energy: -613.927 where: short stacking energy: -268.681 Base-Backbone interact. energy: -0.445 local terms energy: -306.538515 where: bonds (distance) C4'-P energy: -59.420 bonds (distance) P-C4' energy: -58.614 flat angles C4'-P-C4' energy: -71.315 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -80.610 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: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -882.186814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.186814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.521730 (E_RNA) where: Base-Base interactions energy: -590.894 where: short stacking energy: -239.072 Base-Backbone interact. energy: -0.697 local terms energy: -290.930733 where: bonds (distance) C4'-P energy: -58.317 bonds (distance) P-C4' energy: -61.069 flat angles C4'-P-C4' energy: -59.830 flat angles P-C4'-P energy: -42.161 tors. eta vs tors. theta energy: -69.553 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: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -852.670208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.670208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.662770 (E_RNA) where: Base-Base interactions energy: -574.926 where: short stacking energy: -253.532 Base-Backbone interact. energy: -0.939 local terms energy: -277.798496 where: bonds (distance) C4'-P energy: -58.033 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -58.064 flat angles P-C4'-P energy: -43.709 tors. eta vs tors. theta energy: -70.702 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: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -856.339347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.339347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.524979 (E_RNA) where: Base-Base interactions energy: -581.164 where: short stacking energy: -257.251 Base-Backbone interact. energy: -1.490 local terms energy: -274.870982 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -65.960 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -67.821 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: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -802.736845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.736845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.873337 (E_RNA) where: Base-Base interactions energy: -555.913 where: short stacking energy: -228.236 Base-Backbone interact. energy: 0.584 local terms energy: -248.544759 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -57.629 flat angles C4'-P-C4' energy: -55.975 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -61.102 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: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -791.143470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.143470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.891420 (E_RNA) where: Base-Base interactions energy: -550.113 where: short stacking energy: -228.531 Base-Backbone interact. energy: -1.184 local terms energy: -240.594485 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -55.242 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -64.548 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: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1111.883009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.883009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.379885 (E_RNA) where: Base-Base interactions energy: -757.813 where: short stacking energy: -322.680 Base-Backbone interact. energy: -2.065 local terms energy: -352.501484 where: bonds (distance) C4'-P energy: -63.082 bonds (distance) P-C4' energy: -65.207 flat angles C4'-P-C4' energy: -76.121 flat angles P-C4'-P energy: -54.880 tors. eta vs tors. theta energy: -93.211 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: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1050.969803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.969803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.539314 (E_RNA) where: Base-Base interactions energy: -696.955 where: short stacking energy: -330.463 Base-Backbone interact. energy: -0.416 local terms energy: -354.168290 where: bonds (distance) C4'-P energy: -64.462 bonds (distance) P-C4' energy: -70.371 flat angles C4'-P-C4' energy: -70.840 flat angles P-C4'-P energy: -44.571 tors. eta vs tors. theta energy: -103.925 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: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1054.292703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.292703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.511370 (E_RNA) where: Base-Base interactions energy: -715.977 where: short stacking energy: -311.275 Base-Backbone interact. energy: 0.042 local terms energy: -341.576673 where: bonds (distance) C4'-P energy: -62.578 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -74.775 flat angles P-C4'-P energy: -56.857 tors. eta vs tors. theta energy: -94.458 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: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -966.413897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.413897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.515770 (E_RNA) where: Base-Base interactions energy: -651.019 where: short stacking energy: -282.495 Base-Backbone interact. energy: -0.750 local terms energy: -315.746696 where: bonds (distance) C4'-P energy: -57.292 bonds (distance) P-C4' energy: -67.604 flat angles C4'-P-C4' energy: -66.299 flat angles P-C4'-P energy: -45.810 tors. eta vs tors. theta energy: -78.742 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: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -925.798987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.798987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.083481 (E_RNA) where: Base-Base interactions energy: -633.811 where: short stacking energy: -265.190 Base-Backbone interact. energy: -0.882 local terms energy: -293.391248 where: bonds (distance) C4'-P energy: -55.000 bonds (distance) P-C4' energy: -56.190 flat angles C4'-P-C4' energy: -67.978 flat angles P-C4'-P energy: -43.220 tors. eta vs tors. theta energy: -71.004 Dist. restrs. and SS energy: 2.284 (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: 437 Temperature: 1.150000 Total energy: -896.110392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.110392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.109773 (E_RNA) where: Base-Base interactions energy: -598.827 where: short stacking energy: -267.339 Base-Backbone interact. energy: -0.129 local terms energy: -298.154041 where: bonds (distance) C4'-P energy: -56.419 bonds (distance) P-C4' energy: -64.046 flat angles C4'-P-C4' energy: -58.543 flat angles P-C4'-P energy: -47.169 tors. eta vs tors. theta energy: -71.977 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -842.283309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.283309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.286381 (E_RNA) where: Base-Base interactions energy: -575.601 where: short stacking energy: -251.508 Base-Backbone interact. energy: -1.530 local terms energy: -266.155375 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -65.981 flat angles P-C4'-P energy: -43.373 tors. eta vs tors. theta energy: -61.349 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: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -805.127551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.127551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.245925 (E_RNA) where: Base-Base interactions energy: -555.962 where: short stacking energy: -230.111 Base-Backbone interact. energy: -1.700 local terms energy: -248.583370 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -54.544 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -61.431 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: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -806.239870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.239870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.725826 (E_RNA) where: Base-Base interactions energy: -535.920 where: short stacking energy: -222.304 Base-Backbone interact. energy: -2.269 local terms energy: -269.536183 where: bonds (distance) C4'-P energy: -53.987 bonds (distance) P-C4' energy: -63.226 flat angles C4'-P-C4' energy: -58.871 flat angles P-C4'-P energy: -39.889 tors. eta vs tors. theta energy: -53.563 Dist. restrs. and SS energy: 1.486 (S_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: 437 Temperature: 1.350000 Total energy: -780.334012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.334012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.854250 (E_RNA) where: Base-Base interactions energy: -522.953 where: short stacking energy: -215.399 Base-Backbone interact. energy: 1.951 local terms energy: -262.851530 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -56.512 flat angles C4'-P-C4' energy: -61.891 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -62.765 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: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1124.477177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.477177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.917999 (E_RNA) where: Base-Base interactions energy: -778.130 where: short stacking energy: -329.703 Base-Backbone interact. energy: -1.346 local terms energy: -345.441516 where: bonds (distance) C4'-P energy: -69.888 bonds (distance) P-C4' energy: -70.493 flat angles C4'-P-C4' energy: -66.950 flat angles P-C4'-P energy: -42.127 tors. eta vs tors. theta energy: -95.983 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1063.428943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.428943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.573763 (E_RNA) where: Base-Base interactions energy: -721.724 where: short stacking energy: -317.222 Base-Backbone interact. energy: -1.564 local terms energy: -340.285718 where: bonds (distance) C4'-P energy: -64.281 bonds (distance) P-C4' energy: -68.251 flat angles C4'-P-C4' energy: -67.486 flat angles P-C4'-P energy: -43.795 tors. eta vs tors. theta energy: -96.472 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: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1003.268763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.268763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.224299 (E_RNA) where: Base-Base interactions energy: -683.441 where: short stacking energy: -304.462 Base-Backbone interact. energy: -0.330 local terms energy: -324.452445 where: bonds (distance) C4'-P energy: -68.098 bonds (distance) P-C4' energy: -56.397 flat angles C4'-P-C4' energy: -67.828 flat angles P-C4'-P energy: -44.609 tors. eta vs tors. theta energy: -87.521 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -986.217324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.217324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.928095 (E_RNA) where: Base-Base interactions energy: -664.244 where: short stacking energy: -297.229 Base-Backbone interact. energy: -0.818 local terms energy: -321.866327 where: bonds (distance) C4'-P energy: -56.959 bonds (distance) P-C4' energy: -59.305 flat angles C4'-P-C4' energy: -67.815 flat angles P-C4'-P energy: -48.191 tors. eta vs tors. theta energy: -89.596 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: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -923.711840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.711840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.182858 (E_RNA) where: Base-Base interactions energy: -615.513 where: short stacking energy: -247.945 Base-Backbone interact. energy: 0.050 local terms energy: -308.720002 where: bonds (distance) C4'-P energy: -59.288 bonds (distance) P-C4' energy: -68.282 flat angles C4'-P-C4' energy: -59.726 flat angles P-C4'-P energy: -45.537 tors. eta vs tors. theta energy: -75.887 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: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -894.615481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.615481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.102902 (E_RNA) where: Base-Base interactions energy: -596.684 where: short stacking energy: -260.039 Base-Backbone interact. energy: 0.905 local terms energy: -299.323263 where: bonds (distance) C4'-P energy: -60.136 bonds (distance) P-C4' energy: -63.459 flat angles C4'-P-C4' energy: -63.553 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -75.549 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: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -807.694259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.694259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.420648 (E_RNA) where: Base-Base interactions energy: -531.400 where: short stacking energy: -229.595 Base-Backbone interact. energy: -0.082 local terms energy: -277.938785 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -69.140 flat angles C4'-P-C4' energy: -59.795 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -58.606 Dist. restrs. and SS energy: 1.726 (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: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -800.069876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.069876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.521662 (E_RNA) where: Base-Base interactions energy: -542.984 where: short stacking energy: -236.912 Base-Backbone interact. energy: -1.196 local terms energy: -257.342264 where: bonds (distance) C4'-P energy: -52.222 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -59.521 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -61.869 Dist. restrs. and SS energy: 1.452 (S_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: 438 Temperature: 1.300000 Total energy: -782.984537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.984537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.702577 (E_RNA) where: Base-Base interactions energy: -533.191 where: short stacking energy: -228.687 Base-Backbone interact. energy: -2.243 local terms energy: -250.268395 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -59.258 flat angles C4'-P-C4' energy: -57.756 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -56.543 Dist. restrs. and SS energy: 2.718 (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: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -779.680353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.680353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.312820 (E_RNA) where: Base-Base interactions energy: -537.552 where: short stacking energy: -221.242 Base-Backbone interact. energy: 4.697 local terms energy: -248.457784 where: bonds (distance) C4'-P energy: -53.838 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -39.777 tors. eta vs tors. theta energy: -62.142 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: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1128.162921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.162921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.440447 (E_RNA) where: Base-Base interactions energy: -767.881 where: short stacking energy: -338.703 Base-Backbone interact. energy: -0.801 local terms energy: -359.758960 where: bonds (distance) C4'-P energy: -68.386 bonds (distance) P-C4' energy: -65.117 flat angles C4'-P-C4' energy: -77.376 flat angles P-C4'-P energy: -49.942 tors. eta vs tors. theta energy: -98.938 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: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1067.708600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.708600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.119236 (E_RNA) where: Base-Base interactions energy: -725.403 where: short stacking energy: -315.943 Base-Backbone interact. energy: -2.177 local terms energy: -340.538930 where: bonds (distance) C4'-P energy: -52.419 bonds (distance) P-C4' energy: -69.367 flat angles C4'-P-C4' energy: -68.224 flat angles P-C4'-P energy: -56.326 tors. eta vs tors. theta energy: -94.203 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: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1035.701686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.701686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.863154 (E_RNA) where: Base-Base interactions energy: -710.204 where: short stacking energy: -316.500 Base-Backbone interact. energy: 0.958 local terms energy: -329.617538 where: bonds (distance) C4'-P energy: -65.438 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -70.504 flat angles P-C4'-P energy: -51.302 tors. eta vs tors. theta energy: -89.500 Dist. restrs. and SS energy: 3.161 (S_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: 439 Temperature: 1.050000 Total energy: -999.198037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.198037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.045510 (E_RNA) where: Base-Base interactions energy: -686.895 where: short stacking energy: -297.838 Base-Backbone interact. energy: -2.732 local terms energy: -310.417959 where: bonds (distance) C4'-P energy: -61.460 bonds (distance) P-C4' energy: -59.845 flat angles C4'-P-C4' energy: -53.839 flat angles P-C4'-P energy: -50.248 tors. eta vs tors. theta energy: -85.026 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: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -902.412323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.412323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.725518 (E_RNA) where: Base-Base interactions energy: -613.739 where: short stacking energy: -267.219 Base-Backbone interact. energy: 3.139 local terms energy: -292.124987 where: bonds (distance) C4'-P energy: -54.472 bonds (distance) P-C4' energy: -66.608 flat angles C4'-P-C4' energy: -64.949 flat angles P-C4'-P energy: -43.704 tors. eta vs tors. theta energy: -62.391 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: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -911.806521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.806521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.885084 (E_RNA) where: Base-Base interactions energy: -635.640 where: short stacking energy: -268.600 Base-Backbone interact. energy: -0.536 local terms energy: -276.708944 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -60.710 flat angles P-C4'-P energy: -42.041 tors. eta vs tors. theta energy: -71.935 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: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -831.789761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.789761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.011770 (E_RNA) where: Base-Base interactions energy: -564.650 where: short stacking energy: -241.285 Base-Backbone interact. energy: -2.305 local terms energy: -267.057057 where: bonds (distance) C4'-P energy: -52.761 bonds (distance) P-C4' energy: -55.938 flat angles C4'-P-C4' energy: -58.302 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -56.967 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -806.559313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.559313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.459586 (E_RNA) where: Base-Base interactions energy: -555.078 where: short stacking energy: -234.905 Base-Backbone interact. energy: -1.490 local terms energy: -250.891602 where: bonds (distance) C4'-P energy: -50.889 bonds (distance) P-C4' energy: -56.762 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -67.383 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: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -772.035246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.035246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.338779 (E_RNA) where: Base-Base interactions energy: -542.217 where: short stacking energy: -240.417 Base-Backbone interact. energy: 0.415 local terms energy: -231.536361 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -55.284 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -64.794 Dist. restrs. and SS energy: 1.304 (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: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -730.054138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.054138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.624471 (E_RNA) where: Base-Base interactions energy: -484.932 where: short stacking energy: -202.740 Base-Backbone interact. energy: 0.550 local terms energy: -246.242468 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -57.254 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -50.597 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: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1128.768937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.768937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.306976 (E_RNA) where: Base-Base interactions energy: -768.081 where: short stacking energy: -344.292 Base-Backbone interact. energy: -1.093 local terms energy: -360.133136 where: bonds (distance) C4'-P energy: -65.753 bonds (distance) P-C4' energy: -71.539 flat angles C4'-P-C4' energy: -78.982 flat angles P-C4'-P energy: -52.228 tors. eta vs tors. theta energy: -91.631 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: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1055.403365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.403365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.536392 (E_RNA) where: Base-Base interactions energy: -715.011 where: short stacking energy: -337.374 Base-Backbone interact. energy: 0.947 local terms energy: -341.472235 where: bonds (distance) C4'-P energy: -60.442 bonds (distance) P-C4' energy: -64.197 flat angles C4'-P-C4' energy: -68.767 flat angles P-C4'-P energy: -50.827 tors. eta vs tors. theta energy: -97.239 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1036.149951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.149951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.179872 (E_RNA) where: Base-Base interactions energy: -706.624 where: short stacking energy: -314.207 Base-Backbone interact. energy: -1.027 local terms energy: -332.528581 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -68.651 flat angles C4'-P-C4' energy: -67.284 flat angles P-C4'-P energy: -44.758 tors. eta vs tors. theta energy: -92.520 Dist. restrs. and SS energy: 4.030 (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: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -986.348873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.348873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.759573 (E_RNA) where: Base-Base interactions energy: -671.662 where: short stacking energy: -289.401 Base-Backbone interact. energy: 0.021 local terms energy: -316.118969 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -57.552 flat angles C4'-P-C4' energy: -68.330 flat angles P-C4'-P energy: -51.068 tors. eta vs tors. theta energy: -89.205 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: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -926.473144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.473144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.898164 (E_RNA) where: Base-Base interactions energy: -637.061 where: short stacking energy: -270.240 Base-Backbone interact. energy: 0.704 local terms energy: -292.540832 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -67.336 flat angles C4'-P-C4' energy: -62.447 flat angles P-C4'-P energy: -41.168 tors. eta vs tors. theta energy: -70.424 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: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -895.903895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.903895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.722105 (E_RNA) where: Base-Base interactions energy: -607.633 where: short stacking energy: -267.809 Base-Backbone interact. energy: 0.820 local terms energy: -289.909641 where: bonds (distance) C4'-P energy: -56.575 bonds (distance) P-C4' energy: -54.939 flat angles C4'-P-C4' energy: -60.569 flat angles P-C4'-P energy: -42.372 tors. eta vs tors. theta energy: -75.455 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: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -825.360895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.360895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.471652 (E_RNA) where: Base-Base interactions energy: -541.783 where: short stacking energy: -243.944 Base-Backbone interact. energy: 0.013 local terms energy: -284.701382 where: bonds (distance) C4'-P energy: -53.861 bonds (distance) P-C4' energy: -62.615 flat angles C4'-P-C4' energy: -63.314 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -62.525 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: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -835.653703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.653703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.629062 (E_RNA) where: Base-Base interactions energy: -576.377 where: short stacking energy: -245.631 Base-Backbone interact. energy: -2.079 local terms energy: -258.172743 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -55.360 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -68.930 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: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -784.255711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.255711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.490886 (E_RNA) where: Base-Base interactions energy: -536.822 where: short stacking energy: -231.881 Base-Backbone interact. energy: -1.046 local terms energy: -248.622823 where: bonds (distance) C4'-P energy: -50.921 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -62.669 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -61.577 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: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -755.497241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.497241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.424285 (E_RNA) where: Base-Base interactions energy: -505.160 where: short stacking energy: -218.801 Base-Backbone interact. energy: -1.985 local terms energy: -249.278927 where: bonds (distance) C4'-P energy: -54.407 bonds (distance) P-C4' energy: -54.253 flat angles C4'-P-C4' energy: -62.579 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -57.751 Dist. restrs. and SS energy: 0.927 (S_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: 441 Temperature: 0.900000 Total energy: -1147.903171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.903171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.723081 (E_RNA) where: Base-Base interactions energy: -794.940 where: short stacking energy: -358.375 Base-Backbone interact. energy: -2.429 local terms energy: -351.353631 where: bonds (distance) C4'-P energy: -59.810 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -84.640 flat angles P-C4'-P energy: -54.365 tors. eta vs tors. theta energy: -97.543 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: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1061.523607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.523607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.908740 (E_RNA) where: Base-Base interactions energy: -714.811 where: short stacking energy: -337.389 Base-Backbone interact. energy: 0.028 local terms energy: -347.125865 where: bonds (distance) C4'-P energy: -54.518 bonds (distance) P-C4' energy: -67.697 flat angles C4'-P-C4' energy: -74.180 flat angles P-C4'-P energy: -47.980 tors. eta vs tors. theta energy: -102.750 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: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1023.656425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.656425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.317599 (E_RNA) where: Base-Base interactions energy: -693.407 where: short stacking energy: -311.277 Base-Backbone interact. energy: -0.506 local terms energy: -333.405283 where: bonds (distance) C4'-P energy: -62.790 bonds (distance) P-C4' energy: -57.490 flat angles C4'-P-C4' energy: -66.315 flat angles P-C4'-P energy: -52.875 tors. eta vs tors. theta energy: -93.935 Dist. restrs. and SS energy: 3.661 (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: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -996.270400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.270400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.848523 (E_RNA) where: Base-Base interactions energy: -676.732 where: short stacking energy: -293.285 Base-Backbone interact. energy: 1.742 local terms energy: -321.858286 where: bonds (distance) C4'-P energy: -59.242 bonds (distance) P-C4' energy: -59.102 flat angles C4'-P-C4' energy: -71.847 flat angles P-C4'-P energy: -46.770 tors. eta vs tors. theta energy: -84.896 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: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -937.789858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.789858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.947017 (E_RNA) where: Base-Base interactions energy: -635.534 where: short stacking energy: -271.254 Base-Backbone interact. energy: -0.383 local terms energy: -305.030270 where: bonds (distance) C4'-P energy: -61.862 bonds (distance) P-C4' energy: -62.658 flat angles C4'-P-C4' energy: -58.793 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -84.606 Dist. restrs. and SS energy: 3.157 (S_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: 441 Temperature: 1.150000 Total energy: -893.677538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.677538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.346902 (E_RNA) where: Base-Base interactions energy: -597.801 where: short stacking energy: -262.682 Base-Backbone interact. energy: -1.301 local terms energy: -296.244838 where: bonds (distance) C4'-P energy: -57.076 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -68.811 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -76.440 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -863.513033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.513033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.630535 (E_RNA) where: Base-Base interactions energy: -581.402 where: short stacking energy: -250.028 Base-Backbone interact. energy: 2.520 local terms energy: -285.748396 where: bonds (distance) C4'-P energy: -53.769 bonds (distance) P-C4' energy: -59.599 flat angles C4'-P-C4' energy: -72.596 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -62.998 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: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -810.646664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.646664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.388286 (E_RNA) where: Base-Base interactions energy: -555.937 where: short stacking energy: -238.777 Base-Backbone interact. energy: -2.457 local terms energy: -252.994445 where: bonds (distance) C4'-P energy: -57.110 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -49.063 flat angles P-C4'-P energy: -40.410 tors. eta vs tors. theta energy: -61.707 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: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -789.679620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.679620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.920996 (E_RNA) where: Base-Base interactions energy: -547.671 where: short stacking energy: -232.173 Base-Backbone interact. energy: 1.522 local terms energy: -244.771946 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -63.090 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: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -777.436409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.436409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.814013 (E_RNA) where: Base-Base interactions energy: -534.816 where: short stacking energy: -212.203 Base-Backbone interact. energy: 0.437 local terms energy: -244.435140 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -53.436 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: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1137.106619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.106619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.321053 (E_RNA) where: Base-Base interactions energy: -789.733 where: short stacking energy: -353.516 Base-Backbone interact. energy: -1.037 local terms energy: -346.550561 where: bonds (distance) C4'-P energy: -58.255 bonds (distance) P-C4' energy: -67.056 flat angles C4'-P-C4' energy: -76.504 flat angles P-C4'-P energy: -46.792 tors. eta vs tors. theta energy: -97.943 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: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1076.720088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.720088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.806665 (E_RNA) where: Base-Base interactions energy: -727.524 where: short stacking energy: -342.425 Base-Backbone interact. energy: 2.121 local terms energy: -351.403782 where: bonds (distance) C4'-P energy: -69.462 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -77.902 flat angles P-C4'-P energy: -48.119 tors. eta vs tors. theta energy: -101.338 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1036.863405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.863405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.486572 (E_RNA) where: Base-Base interactions energy: -699.692 where: short stacking energy: -329.185 Base-Backbone interact. energy: 0.284 local terms energy: -342.078097 where: bonds (distance) C4'-P energy: -58.432 bonds (distance) P-C4' energy: -56.687 flat angles C4'-P-C4' energy: -71.859 flat angles P-C4'-P energy: -51.258 tors. eta vs tors. theta energy: -103.842 Dist. restrs. and SS energy: 4.623 (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: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -977.810842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.810842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.715254 (E_RNA) where: Base-Base interactions energy: -685.511 where: short stacking energy: -276.152 Base-Backbone interact. energy: 0.182 local terms energy: -293.386719 where: bonds (distance) C4'-P energy: -55.081 bonds (distance) P-C4' energy: -58.305 flat angles C4'-P-C4' energy: -62.808 flat angles P-C4'-P energy: -42.029 tors. eta vs tors. theta energy: -75.163 Dist. restrs. and SS energy: 0.904 (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: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -890.314267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.314267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.907948 (E_RNA) where: Base-Base interactions energy: -607.140 where: short stacking energy: -253.690 Base-Backbone interact. energy: -2.126 local terms energy: -284.642271 where: bonds (distance) C4'-P energy: -64.003 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -64.460 flat angles P-C4'-P energy: -35.875 tors. eta vs tors. theta energy: -68.392 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -876.313799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.313799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.788771 (E_RNA) where: Base-Base interactions energy: -588.451 where: short stacking energy: -255.247 Base-Backbone interact. energy: -0.407 local terms energy: -290.931481 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -67.136 flat angles C4'-P-C4' energy: -63.992 flat angles P-C4'-P energy: -41.137 tors. eta vs tors. theta energy: -67.886 Dist. restrs. and SS energy: 3.475 (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: 442 Temperature: 1.200000 Total energy: -832.841474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.841474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.521962 (E_RNA) where: Base-Base interactions energy: -569.306 where: short stacking energy: -238.746 Base-Backbone interact. energy: -1.291 local terms energy: -263.925681 where: bonds (distance) C4'-P energy: -52.883 bonds (distance) P-C4' energy: -56.362 flat angles C4'-P-C4' energy: -60.163 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -61.261 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -847.798638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.798638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.344779 (E_RNA) where: Base-Base interactions energy: -575.786 where: short stacking energy: -241.466 Base-Backbone interact. energy: -0.454 local terms energy: -272.104903 where: bonds (distance) C4'-P energy: -57.633 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -56.691 flat angles P-C4'-P energy: -45.654 tors. eta vs tors. theta energy: -61.272 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: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -799.411073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.411073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.315388 (E_RNA) where: Base-Base interactions energy: -544.123 where: short stacking energy: -228.805 Base-Backbone interact. energy: 5.572 local terms energy: -262.764475 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -58.508 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -39.935 tors. eta vs tors. theta energy: -64.596 Dist. restrs. and SS energy: 1.904 (S_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: 442 Temperature: 1.350000 Total energy: -747.018426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.018426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.756707 (E_RNA) where: Base-Base interactions energy: -503.959 where: short stacking energy: -206.125 Base-Backbone interact. energy: -1.158 local terms energy: -242.640004 where: bonds (distance) C4'-P energy: -58.194 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -54.312 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -47.848 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: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1137.782225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.782225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.382822 (E_RNA) where: Base-Base interactions energy: -775.182 where: short stacking energy: -365.318 Base-Backbone interact. energy: 0.345 local terms energy: -363.545680 where: bonds (distance) C4'-P energy: -67.107 bonds (distance) P-C4' energy: -68.971 flat angles C4'-P-C4' energy: -78.379 flat angles P-C4'-P energy: -50.414 tors. eta vs tors. theta energy: -98.675 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: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1066.335317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.335317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.045359 (E_RNA) where: Base-Base interactions energy: -736.360 where: short stacking energy: -327.445 Base-Backbone interact. energy: 1.133 local terms energy: -333.818990 where: bonds (distance) C4'-P energy: -60.302 bonds (distance) P-C4' energy: -66.572 flat angles C4'-P-C4' energy: -65.604 flat angles P-C4'-P energy: -47.987 tors. eta vs tors. theta energy: -93.354 Dist. restrs. and SS energy: 2.710 (S_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: -1036.511637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.511637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.818350 (E_RNA) where: Base-Base interactions energy: -699.532 where: short stacking energy: -311.626 Base-Backbone interact. energy: -0.133 local terms energy: -338.153078 where: bonds (distance) C4'-P energy: -61.519 bonds (distance) P-C4' energy: -62.844 flat angles C4'-P-C4' energy: -75.070 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -94.568 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: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -961.461878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.461878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.243071 (E_RNA) where: Base-Base interactions energy: -635.198 where: short stacking energy: -254.637 Base-Backbone interact. energy: -0.053 local terms energy: -326.992030 where: bonds (distance) C4'-P energy: -67.797 bonds (distance) P-C4' energy: -70.153 flat angles C4'-P-C4' energy: -71.771 flat angles P-C4'-P energy: -42.892 tors. eta vs tors. theta energy: -74.379 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: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -906.164817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.164817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.231048 (E_RNA) where: Base-Base interactions energy: -615.916 where: short stacking energy: -265.640 Base-Backbone interact. energy: -0.969 local terms energy: -293.345759 where: bonds (distance) C4'-P energy: -56.032 bonds (distance) P-C4' energy: -57.721 flat angles C4'-P-C4' energy: -71.320 flat angles P-C4'-P energy: -41.720 tors. eta vs tors. theta energy: -66.552 Dist. restrs. and SS energy: 4.066 (S_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: 443 Temperature: 1.150000 Total energy: -903.556317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.556317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.399510 (E_RNA) where: Base-Base interactions energy: -624.669 where: short stacking energy: -262.091 Base-Backbone interact. energy: -2.363 local terms energy: -279.367437 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -55.527 flat angles C4'-P-C4' energy: -61.217 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -69.320 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: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -865.035988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.035988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.436779 (E_RNA) where: Base-Base interactions energy: -577.452 where: short stacking energy: -261.413 Base-Backbone interact. energy: -0.298 local terms energy: -288.687016 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -56.396 flat angles C4'-P-C4' energy: -63.784 flat angles P-C4'-P energy: -41.072 tors. eta vs tors. theta energy: -74.470 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: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -830.879463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.879463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.435708 (E_RNA) where: Base-Base interactions energy: -576.773 where: short stacking energy: -236.957 Base-Backbone interact. energy: -0.531 local terms energy: -254.132496 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -54.783 flat angles C4'-P-C4' energy: -62.918 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -56.923 Dist. restrs. and SS energy: 0.556 (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: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -805.939998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.939998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.097013 (E_RNA) where: Base-Base interactions energy: -544.599 where: short stacking energy: -240.636 Base-Backbone interact. energy: -1.743 local terms energy: -261.754406 where: bonds (distance) C4'-P energy: -56.098 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -65.398 Dist. restrs. and SS energy: 2.157 (S_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: 443 Temperature: 1.350000 Total energy: -776.920477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.920477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.752720 (E_RNA) where: Base-Base interactions energy: -532.623 where: short stacking energy: -245.304 Base-Backbone interact. energy: 1.193 local terms energy: -246.322423 where: bonds (distance) C4'-P energy: -57.132 bonds (distance) P-C4' energy: -54.423 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -56.633 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: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1108.837449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.837449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.843143 (E_RNA) where: Base-Base interactions energy: -772.898 where: short stacking energy: -340.843 Base-Backbone interact. energy: 1.035 local terms energy: -339.980019 where: bonds (distance) C4'-P energy: -64.950 bonds (distance) P-C4' energy: -61.859 flat angles C4'-P-C4' energy: -69.913 flat angles P-C4'-P energy: -43.264 tors. eta vs tors. theta energy: -99.993 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1109.951467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.951467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.281250 (E_RNA) where: Base-Base interactions energy: -762.243 where: short stacking energy: -341.016 Base-Backbone interact. energy: -2.074 local terms energy: -345.964004 where: bonds (distance) C4'-P energy: -66.600 bonds (distance) P-C4' energy: -60.193 flat angles C4'-P-C4' energy: -78.030 flat angles P-C4'-P energy: -46.342 tors. eta vs tors. theta energy: -94.798 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: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1045.415218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.415218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.369037 (E_RNA) where: Base-Base interactions energy: -723.011 where: short stacking energy: -308.286 Base-Backbone interact. energy: -2.954 local terms energy: -320.403343 where: bonds (distance) C4'-P energy: -59.209 bonds (distance) P-C4' energy: -56.159 flat angles C4'-P-C4' energy: -74.692 flat angles P-C4'-P energy: -43.781 tors. eta vs tors. theta energy: -86.563 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: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1007.787947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.787947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.335535 (E_RNA) where: Base-Base interactions energy: -702.596 where: short stacking energy: -295.138 Base-Backbone interact. energy: -3.908 local terms energy: -301.831480 where: bonds (distance) C4'-P energy: -58.598 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -65.983 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -84.356 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: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -952.847497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.847497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.398057 (E_RNA) where: Base-Base interactions energy: -649.886 where: short stacking energy: -283.600 Base-Backbone interact. energy: -0.884 local terms energy: -307.627555 where: bonds (distance) C4'-P energy: -52.056 bonds (distance) P-C4' energy: -60.159 flat angles C4'-P-C4' energy: -68.622 flat angles P-C4'-P energy: -45.639 tors. eta vs tors. theta energy: -81.152 Dist. restrs. and SS energy: 5.551 (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: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -898.073269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.073269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.180627 (E_RNA) where: Base-Base interactions energy: -611.903 where: short stacking energy: -273.129 Base-Backbone interact. energy: -1.149 local terms energy: -288.128818 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -61.980 flat angles P-C4'-P energy: -36.646 tors. eta vs tors. theta energy: -81.269 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -836.178344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.178344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.023462 (E_RNA) where: Base-Base interactions energy: -563.558 where: short stacking energy: -243.844 Base-Backbone interact. energy: 0.190 local terms energy: -273.655444 where: bonds (distance) C4'-P energy: -61.328 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -55.378 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -63.482 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: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -882.534805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.534805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.951621 (E_RNA) where: Base-Base interactions energy: -603.025 where: short stacking energy: -243.503 Base-Backbone interact. energy: 0.215 local terms energy: -281.141724 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -60.485 flat angles C4'-P-C4' energy: -63.908 flat angles P-C4'-P energy: -42.346 tors. eta vs tors. theta energy: -71.177 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: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -811.419525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.419525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.054506 (E_RNA) where: Base-Base interactions energy: -561.027 where: short stacking energy: -235.454 Base-Backbone interact. energy: -1.354 local terms energy: -252.673193 where: bonds (distance) C4'-P energy: -52.953 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -66.250 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 3.635 (S_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: 444 Temperature: 1.350000 Total energy: -765.239271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.239271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.918388 (E_RNA) where: Base-Base interactions energy: -528.576 where: short stacking energy: -215.858 Base-Backbone interact. energy: -0.482 local terms energy: -237.860274 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -51.134 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: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1137.848552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.848552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.014131 (E_RNA) where: Base-Base interactions energy: -778.991 where: short stacking energy: -340.120 Base-Backbone interact. energy: -0.334 local terms energy: -360.689160 where: bonds (distance) C4'-P energy: -69.725 bonds (distance) P-C4' energy: -65.994 flat angles C4'-P-C4' energy: -71.468 flat angles P-C4'-P energy: -55.619 tors. eta vs tors. theta energy: -97.884 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: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1094.410740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.410740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.965388 (E_RNA) where: Base-Base interactions energy: -735.059 where: short stacking energy: -330.725 Base-Backbone interact. energy: -0.928 local terms energy: -359.978073 where: bonds (distance) C4'-P energy: -64.820 bonds (distance) P-C4' energy: -65.077 flat angles C4'-P-C4' energy: -73.342 flat angles P-C4'-P energy: -56.884 tors. eta vs tors. theta energy: -99.856 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: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1074.186174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.186174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.216595 (E_RNA) where: Base-Base interactions energy: -738.825 where: short stacking energy: -319.525 Base-Backbone interact. energy: -2.393 local terms energy: -335.999039 where: bonds (distance) C4'-P energy: -58.674 bonds (distance) P-C4' energy: -62.278 flat angles C4'-P-C4' energy: -67.864 flat angles P-C4'-P energy: -47.636 tors. eta vs tors. theta energy: -99.547 Dist. restrs. and SS energy: 3.030 (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: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1005.561485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.561485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.266458 (E_RNA) where: Base-Base interactions energy: -701.900 where: short stacking energy: -294.985 Base-Backbone interact. energy: 0.547 local terms energy: -304.913437 where: bonds (distance) C4'-P energy: -55.773 bonds (distance) P-C4' energy: -58.903 flat angles C4'-P-C4' energy: -61.065 flat angles P-C4'-P energy: -45.970 tors. eta vs tors. theta energy: -83.203 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: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -929.155395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.155395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.803347 (E_RNA) where: Base-Base interactions energy: -622.907 where: short stacking energy: -261.029 Base-Backbone interact. energy: -1.718 local terms energy: -307.178636 where: bonds (distance) C4'-P energy: -63.237 bonds (distance) P-C4' energy: -62.293 flat angles C4'-P-C4' energy: -63.206 flat angles P-C4'-P energy: -45.295 tors. eta vs tors. theta energy: -73.148 Dist. restrs. and SS energy: 2.648 (S_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: 445 Temperature: 1.150000 Total energy: -928.092015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.092015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.362673 (E_RNA) where: Base-Base interactions energy: -644.145 where: short stacking energy: -265.667 Base-Backbone interact. energy: 1.157 local terms energy: -288.374962 where: bonds (distance) C4'-P energy: -57.128 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -62.128 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -77.349 Dist. restrs. and SS energy: 3.271 (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: 445 Temperature: 1.200000 Total energy: -827.485111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.485111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.022661 (E_RNA) where: Base-Base interactions energy: -567.338 where: short stacking energy: -253.958 Base-Backbone interact. energy: 0.150 local terms energy: -261.834588 where: bonds (distance) C4'-P energy: -53.345 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -53.911 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -68.064 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: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -816.560154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.560154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.085287 (E_RNA) where: Base-Base interactions energy: -560.305 where: short stacking energy: -229.568 Base-Backbone interact. energy: -0.873 local terms energy: -257.906890 where: bonds (distance) C4'-P energy: -51.033 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -65.768 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -59.681 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -795.808285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.808285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.929541 (E_RNA) where: Base-Base interactions energy: -556.937 where: short stacking energy: -246.427 Base-Backbone interact. energy: -1.273 local terms energy: -238.719603 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -56.746 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -59.375 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -770.961993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.961993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.132338 (E_RNA) where: Base-Base interactions energy: -526.852 where: short stacking energy: -214.272 Base-Backbone interact. energy: -0.286 local terms energy: -245.994749 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1114.706751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.706751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.025995 (E_RNA) where: Base-Base interactions energy: -766.665 where: short stacking energy: -334.760 Base-Backbone interact. energy: -4.253 local terms energy: -347.107400 where: bonds (distance) C4'-P energy: -60.554 bonds (distance) P-C4' energy: -58.616 flat angles C4'-P-C4' energy: -71.272 flat angles P-C4'-P energy: -54.876 tors. eta vs tors. theta energy: -101.790 Dist. restrs. and SS energy: 3.319 (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: 446 Temperature: 0.950000 Total energy: -1070.196537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.196537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.494778 (E_RNA) where: Base-Base interactions energy: -728.070 where: short stacking energy: -337.115 Base-Backbone interact. energy: -1.742 local terms energy: -340.683013 where: bonds (distance) C4'-P energy: -63.139 bonds (distance) P-C4' energy: -58.589 flat angles C4'-P-C4' energy: -76.892 flat angles P-C4'-P energy: -46.194 tors. eta vs tors. theta energy: -95.869 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: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1067.839423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.839423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.796406 (E_RNA) where: Base-Base interactions energy: -751.379 where: short stacking energy: -327.338 Base-Backbone interact. energy: 0.190 local terms energy: -317.608068 where: bonds (distance) C4'-P energy: -55.021 bonds (distance) P-C4' energy: -58.504 flat angles C4'-P-C4' energy: -69.804 flat angles P-C4'-P energy: -43.989 tors. eta vs tors. theta energy: -90.291 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: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -965.529330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.529330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.081250 (E_RNA) where: Base-Base interactions energy: -665.532 where: short stacking energy: -289.314 Base-Backbone interact. energy: 2.912 local terms energy: -303.460564 where: bonds (distance) C4'-P energy: -57.441 bonds (distance) P-C4' energy: -61.544 flat angles C4'-P-C4' energy: -64.195 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -85.198 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: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -940.928099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.928099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.110886 (E_RNA) where: Base-Base interactions energy: -651.428 where: short stacking energy: -275.464 Base-Backbone interact. energy: -1.746 local terms energy: -289.936500 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -61.252 flat angles C4'-P-C4' energy: -66.413 flat angles P-C4'-P energy: -45.707 tors. eta vs tors. theta energy: -66.681 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: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -911.122225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.122225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.250708 (E_RNA) where: Base-Base interactions energy: -612.427 where: short stacking energy: -259.030 Base-Backbone interact. energy: -0.887 local terms energy: -301.936142 where: bonds (distance) C4'-P energy: -61.258 bonds (distance) P-C4' energy: -60.588 flat angles C4'-P-C4' energy: -62.091 flat angles P-C4'-P energy: -44.661 tors. eta vs tors. theta energy: -73.338 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -864.614111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.614111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.126360 (E_RNA) where: Base-Base interactions energy: -592.552 where: short stacking energy: -240.243 Base-Backbone interact. energy: -0.087 local terms energy: -273.487980 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -66.285 flat angles P-C4'-P energy: -41.712 tors. eta vs tors. theta energy: -63.793 Dist. restrs. and SS energy: 1.512 (S_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: 446 Temperature: 1.250000 Total energy: -803.048444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.048444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.434687 (E_RNA) where: Base-Base interactions energy: -538.821 where: short stacking energy: -224.200 Base-Backbone interact. energy: -0.427 local terms energy: -265.186698 where: bonds (distance) C4'-P energy: -59.455 bonds (distance) P-C4' energy: -54.906 flat angles C4'-P-C4' energy: -62.027 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -53.190 Dist. restrs. and SS energy: 1.386 (S_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: 446 Temperature: 1.300000 Total energy: -789.688521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.688521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.098606 (E_RNA) where: Base-Base interactions energy: -538.153 where: short stacking energy: -214.533 Base-Backbone interact. energy: -0.700 local terms energy: -252.246506 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -63.715 flat angles C4'-P-C4' energy: -63.365 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -46.015 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: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -757.680361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.680361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.383445 (E_RNA) where: Base-Base interactions energy: -516.065 where: short stacking energy: -204.998 Base-Backbone interact. energy: -0.257 local terms energy: -243.061000 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -50.559 flat angles C4'-P-C4' energy: -62.139 flat angles P-C4'-P energy: -43.157 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1096.157948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.157948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.372263 (E_RNA) where: Base-Base interactions energy: -741.752 where: short stacking energy: -330.017 Base-Backbone interact. energy: -0.403 local terms energy: -357.216854 where: bonds (distance) C4'-P energy: -65.320 bonds (distance) P-C4' energy: -66.182 flat angles C4'-P-C4' energy: -72.271 flat angles P-C4'-P energy: -51.526 tors. eta vs tors. theta energy: -101.917 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1062.987598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.987598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.512697 (E_RNA) where: Base-Base interactions energy: -726.419 where: short stacking energy: -325.059 Base-Backbone interact. energy: -0.801 local terms energy: -336.293008 where: bonds (distance) C4'-P energy: -58.900 bonds (distance) P-C4' energy: -69.267 flat angles C4'-P-C4' energy: -63.821 flat angles P-C4'-P energy: -45.332 tors. eta vs tors. theta energy: -98.974 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: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1075.422481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.422481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.425771 (E_RNA) where: Base-Base interactions energy: -738.243 where: short stacking energy: -322.190 Base-Backbone interact. energy: -4.200 local terms energy: -333.982824 where: bonds (distance) C4'-P energy: -63.502 bonds (distance) P-C4' energy: -68.699 flat angles C4'-P-C4' energy: -68.831 flat angles P-C4'-P energy: -43.988 tors. eta vs tors. theta energy: -88.963 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: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1000.984214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.984214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.412610 (E_RNA) where: Base-Base interactions energy: -675.063 where: short stacking energy: -299.353 Base-Backbone interact. energy: -1.717 local terms energy: -324.632304 where: bonds (distance) C4'-P energy: -61.823 bonds (distance) P-C4' energy: -67.799 flat angles C4'-P-C4' energy: -66.618 flat angles P-C4'-P energy: -45.484 tors. eta vs tors. theta energy: -82.909 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: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -942.410315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.410315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.891562 (E_RNA) where: Base-Base interactions energy: -638.674 where: short stacking energy: -267.190 Base-Backbone interact. energy: -0.975 local terms energy: -303.242988 where: bonds (distance) C4'-P energy: -63.414 bonds (distance) P-C4' energy: -68.668 flat angles C4'-P-C4' energy: -65.408 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -72.969 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: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -935.506733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.506733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.164897 (E_RNA) where: Base-Base interactions energy: -635.720 where: short stacking energy: -270.358 Base-Backbone interact. energy: -0.590 local terms energy: -302.854761 where: bonds (distance) C4'-P energy: -66.651 bonds (distance) P-C4' energy: -61.812 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -44.943 tors. eta vs tors. theta energy: -77.303 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: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -875.323800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.323800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.683429 (E_RNA) where: Base-Base interactions energy: -607.137 where: short stacking energy: -255.608 Base-Backbone interact. energy: -0.444 local terms energy: -271.102683 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -57.007 flat angles C4'-P-C4' energy: -59.207 flat angles P-C4'-P energy: -44.721 tors. eta vs tors. theta energy: -68.317 Dist. restrs. and SS energy: 3.360 (S_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: 447 Temperature: 1.250000 Total energy: -836.587712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.587712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.729766 (E_RNA) where: Base-Base interactions energy: -559.025 where: short stacking energy: -248.175 Base-Backbone interact. energy: -1.728 local terms energy: -277.976226 where: bonds (distance) C4'-P energy: -57.526 bonds (distance) P-C4' energy: -59.330 flat angles C4'-P-C4' energy: -60.491 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -67.947 Dist. restrs. and SS energy: 2.142 (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: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -779.295166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.295166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.018960 (E_RNA) where: Base-Base interactions energy: -544.446 where: short stacking energy: -212.348 Base-Backbone interact. energy: -1.587 local terms energy: -233.986178 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -58.916 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -49.057 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: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -762.164368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.164368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.569538 (E_RNA) where: Base-Base interactions energy: -530.885 where: short stacking energy: -225.753 Base-Backbone interact. energy: 0.225 local terms energy: -232.909052 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -55.285 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -57.193 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: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1092.727744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.727744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.990336 (E_RNA) where: Base-Base interactions energy: -736.755 where: short stacking energy: -324.323 Base-Backbone interact. energy: -1.266 local terms energy: -354.969781 where: bonds (distance) C4'-P energy: -60.057 bonds (distance) P-C4' energy: -68.031 flat angles C4'-P-C4' energy: -75.288 flat angles P-C4'-P energy: -54.935 tors. eta vs tors. theta energy: -96.659 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: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1080.684842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.684842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.069694 (E_RNA) where: Base-Base interactions energy: -730.502 where: short stacking energy: -336.156 Base-Backbone interact. energy: -2.202 local terms energy: -351.365460 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -71.837 flat angles C4'-P-C4' energy: -71.649 flat angles P-C4'-P energy: -55.222 tors. eta vs tors. theta energy: -102.597 Dist. restrs. and SS energy: 3.385 (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: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1058.782724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.782724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.580994 (E_RNA) where: Base-Base interactions energy: -723.968 where: short stacking energy: -312.270 Base-Backbone interact. energy: -1.522 local terms energy: -334.090819 where: bonds (distance) C4'-P energy: -60.834 bonds (distance) P-C4' energy: -59.193 flat angles C4'-P-C4' energy: -76.692 flat angles P-C4'-P energy: -41.304 tors. eta vs tors. theta energy: -96.067 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: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -994.538562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.538562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.628999 (E_RNA) where: Base-Base interactions energy: -677.594 where: short stacking energy: -283.904 Base-Backbone interact. energy: -0.905 local terms energy: -317.129567 where: bonds (distance) C4'-P energy: -58.528 bonds (distance) P-C4' energy: -64.629 flat angles C4'-P-C4' energy: -70.356 flat angles P-C4'-P energy: -45.875 tors. eta vs tors. theta energy: -77.742 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: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -923.949039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.949039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.383165 (E_RNA) where: Base-Base interactions energy: -615.388 where: short stacking energy: -261.046 Base-Backbone interact. energy: -0.121 local terms energy: -309.874312 where: bonds (distance) C4'-P energy: -62.265 bonds (distance) P-C4' energy: -57.255 flat angles C4'-P-C4' energy: -62.084 flat angles P-C4'-P energy: -54.084 tors. eta vs tors. theta energy: -74.187 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: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -948.127331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.127331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.584043 (E_RNA) where: Base-Base interactions energy: -657.360 where: short stacking energy: -299.205 Base-Backbone interact. energy: -0.520 local terms energy: -293.703751 where: bonds (distance) C4'-P energy: -54.037 bonds (distance) P-C4' energy: -56.814 flat angles C4'-P-C4' energy: -67.972 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -80.116 Dist. restrs. and SS energy: 3.457 (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: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -843.308036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.308036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.003162 (E_RNA) where: Base-Base interactions energy: -593.114 where: short stacking energy: -248.589 Base-Backbone interact. energy: -0.885 local terms energy: -250.004224 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -62.067 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -55.896 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: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -827.973953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.973953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.967102 (E_RNA) where: Base-Base interactions energy: -551.046 where: short stacking energy: -234.696 Base-Backbone interact. energy: -0.953 local terms energy: -276.967924 where: bonds (distance) C4'-P energy: -55.288 bonds (distance) P-C4' energy: -68.625 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -62.566 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: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -762.030391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.030391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.330238 (E_RNA) where: Base-Base interactions energy: -522.787 where: short stacking energy: -221.810 Base-Backbone interact. energy: -2.436 local terms energy: -239.107654 where: bonds (distance) C4'-P energy: -55.728 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -59.717 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: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -780.763923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.763923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.683627 (E_RNA) where: Base-Base interactions energy: -521.483 where: short stacking energy: -204.471 Base-Backbone interact. energy: -0.690 local terms energy: -259.510113 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -63.837 flat angles C4'-P-C4' energy: -61.544 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -46.810 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: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1101.437597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.437597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.895241 (E_RNA) where: Base-Base interactions energy: -757.998 where: short stacking energy: -354.534 Base-Backbone interact. energy: -0.558 local terms energy: -343.339561 where: bonds (distance) C4'-P energy: -61.460 bonds (distance) P-C4' energy: -69.772 flat angles C4'-P-C4' energy: -68.427 flat angles P-C4'-P energy: -43.554 tors. eta vs tors. theta energy: -100.126 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: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1093.747555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.747555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.940854 (E_RNA) where: Base-Base interactions energy: -765.418 where: short stacking energy: -318.332 Base-Backbone interact. energy: -1.127 local terms energy: -327.395898 where: bonds (distance) C4'-P energy: -56.048 bonds (distance) P-C4' energy: -57.180 flat angles C4'-P-C4' energy: -69.669 flat angles P-C4'-P energy: -51.155 tors. eta vs tors. theta energy: -93.344 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: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1053.531182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.531182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.240009 (E_RNA) where: Base-Base interactions energy: -721.561 where: short stacking energy: -314.286 Base-Backbone interact. energy: -1.400 local terms energy: -331.279560 where: bonds (distance) C4'-P energy: -68.984 bonds (distance) P-C4' energy: -54.506 flat angles C4'-P-C4' energy: -68.545 flat angles P-C4'-P energy: -47.354 tors. eta vs tors. theta energy: -91.891 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: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1002.768529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.768529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.466995 (E_RNA) where: Base-Base interactions energy: -690.567 where: short stacking energy: -290.096 Base-Backbone interact. energy: 2.212 local terms energy: -315.111672 where: bonds (distance) C4'-P energy: -68.732 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -71.972 flat angles P-C4'-P energy: -47.557 tors. eta vs tors. theta energy: -81.047 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: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -899.929260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.929260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.499336 (E_RNA) where: Base-Base interactions energy: -601.350 where: short stacking energy: -271.161 Base-Backbone interact. energy: -1.323 local terms energy: -299.825778 where: bonds (distance) C4'-P energy: -62.029 bonds (distance) P-C4' energy: -53.499 flat angles C4'-P-C4' energy: -64.422 flat angles P-C4'-P energy: -44.055 tors. eta vs tors. theta energy: -75.820 Dist. restrs. and SS energy: 2.570 (S_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: 449 Temperature: 1.150000 Total energy: -918.518807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.518807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.019677 (E_RNA) where: Base-Base interactions energy: -632.449 where: short stacking energy: -271.848 Base-Backbone interact. energy: -0.119 local terms energy: -288.451905 where: bonds (distance) C4'-P energy: -54.910 bonds (distance) P-C4' energy: -60.276 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -44.610 tors. eta vs tors. theta energy: -76.849 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: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -846.881649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.881649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.777558 (E_RNA) where: Base-Base interactions energy: -570.952 where: short stacking energy: -250.126 Base-Backbone interact. energy: -0.089 local terms energy: -276.736638 where: bonds (distance) C4'-P energy: -58.132 bonds (distance) P-C4' energy: -68.378 flat angles C4'-P-C4' energy: -52.887 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -58.178 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: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -835.053992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.053992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.272700 (E_RNA) where: Base-Base interactions energy: -555.159 where: short stacking energy: -247.450 Base-Backbone interact. energy: -1.152 local terms energy: -279.962160 where: bonds (distance) C4'-P energy: -53.743 bonds (distance) P-C4' energy: -61.948 flat angles C4'-P-C4' energy: -61.949 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -67.051 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: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -794.313917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.313917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.322648 (E_RNA) where: Base-Base interactions energy: -531.875 where: short stacking energy: -246.207 Base-Backbone interact. energy: 0.080 local terms energy: -263.526887 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -60.947 flat angles C4'-P-C4' energy: -66.286 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -63.254 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: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -758.637017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.637017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.425784 (E_RNA) where: Base-Base interactions energy: -516.470 where: short stacking energy: -225.883 Base-Backbone interact. energy: -0.974 local terms energy: -242.981541 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -65.010 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: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1111.884980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.884980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.691209 (E_RNA) where: Base-Base interactions energy: -753.606 where: short stacking energy: -346.851 Base-Backbone interact. energy: -0.274 local terms energy: -358.811551 where: bonds (distance) C4'-P energy: -70.462 bonds (distance) P-C4' energy: -60.680 flat angles C4'-P-C4' energy: -77.029 flat angles P-C4'-P energy: -50.626 tors. eta vs tors. theta energy: -100.016 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: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1065.929656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.929656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.513596 (E_RNA) where: Base-Base interactions energy: -734.757 where: short stacking energy: -327.695 Base-Backbone interact. energy: -3.710 local terms energy: -328.045961 where: bonds (distance) C4'-P energy: -57.750 bonds (distance) P-C4' energy: -63.806 flat angles C4'-P-C4' energy: -69.003 flat angles P-C4'-P energy: -46.801 tors. eta vs tors. theta energy: -90.685 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: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1036.119088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.119088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.476548 (E_RNA) where: Base-Base interactions energy: -700.542 where: short stacking energy: -313.738 Base-Backbone interact. energy: -0.306 local terms energy: -335.628681 where: bonds (distance) C4'-P energy: -61.581 bonds (distance) P-C4' energy: -65.538 flat angles C4'-P-C4' energy: -66.666 flat angles P-C4'-P energy: -49.965 tors. eta vs tors. theta energy: -91.879 Dist. restrs. and SS energy: 0.357 (S_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: 450 Temperature: 1.050000 Total energy: -982.449844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.449844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.790939 (E_RNA) where: Base-Base interactions energy: -687.704 where: short stacking energy: -302.234 Base-Backbone interact. energy: -1.313 local terms energy: -294.774562 where: bonds (distance) C4'-P energy: -50.868 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -72.671 flat angles P-C4'-P energy: -42.719 tors. eta vs tors. theta energy: -76.003 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: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -963.693782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.693782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.517939 (E_RNA) where: Base-Base interactions energy: -668.164 where: short stacking energy: -279.455 Base-Backbone interact. energy: 2.523 local terms energy: -298.877488 where: bonds (distance) C4'-P energy: -56.260 bonds (distance) P-C4' energy: -58.487 flat angles C4'-P-C4' energy: -62.460 flat angles P-C4'-P energy: -46.708 tors. eta vs tors. theta energy: -74.962 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: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -879.462634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.462634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.669874 (E_RNA) where: Base-Base interactions energy: -603.769 where: short stacking energy: -256.960 Base-Backbone interact. energy: -2.666 local terms energy: -277.234963 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -66.188 flat angles P-C4'-P energy: -43.181 tors. eta vs tors. theta energy: -64.724 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -848.852676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.852676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.002724 (E_RNA) where: Base-Base interactions energy: -581.461 where: short stacking energy: -272.955 Base-Backbone interact. energy: -1.756 local terms energy: -267.786319 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -74.123 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: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -807.545234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.545234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.988189 (E_RNA) where: Base-Base interactions energy: -565.640 where: short stacking energy: -241.919 Base-Backbone interact. energy: -0.793 local terms energy: -243.555689 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -59.766 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -52.687 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: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -790.319557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.319557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.117164 (E_RNA) where: Base-Base interactions energy: -536.472 where: short stacking energy: -218.916 Base-Backbone interact. energy: 2.204 local terms energy: -258.848891 where: bonds (distance) C4'-P energy: -56.638 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -65.481 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -57.063 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: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -762.011325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.011325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.678648 (E_RNA) where: Base-Base interactions energy: -524.873 where: short stacking energy: -216.045 Base-Backbone interact. energy: 1.412 local terms energy: -239.218064 where: bonds (distance) C4'-P energy: -57.505 bonds (distance) P-C4' energy: -54.545 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -49.778 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: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1099.448352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.448352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.073223 (E_RNA) where: Base-Base interactions energy: -758.873 where: short stacking energy: -335.150 Base-Backbone interact. energy: 2.309 local terms energy: -343.508883 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -68.372 flat angles C4'-P-C4' energy: -66.045 flat angles P-C4'-P energy: -50.252 tors. eta vs tors. theta energy: -100.583 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: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1070.192576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.192576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.699358 (E_RNA) where: Base-Base interactions energy: -731.803 where: short stacking energy: -325.432 Base-Backbone interact. energy: -0.509 local terms energy: -338.387234 where: bonds (distance) C4'-P energy: -67.336 bonds (distance) P-C4' energy: -60.218 flat angles C4'-P-C4' energy: -74.664 flat angles P-C4'-P energy: -41.825 tors. eta vs tors. theta energy: -94.344 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: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1049.532013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.532013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.838263 (E_RNA) where: Base-Base interactions energy: -720.338 where: short stacking energy: -314.017 Base-Backbone interact. energy: -0.347 local terms energy: -330.152912 where: bonds (distance) C4'-P energy: -61.267 bonds (distance) P-C4' energy: -64.031 flat angles C4'-P-C4' energy: -59.577 flat angles P-C4'-P energy: -56.017 tors. eta vs tors. theta energy: -89.262 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: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -999.438943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.438943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.227015 (E_RNA) where: Base-Base interactions energy: -691.010 where: short stacking energy: -303.058 Base-Backbone interact. energy: -2.193 local terms energy: -307.024313 where: bonds (distance) C4'-P energy: -60.014 bonds (distance) P-C4' energy: -56.580 flat angles C4'-P-C4' energy: -65.868 flat angles P-C4'-P energy: -49.338 tors. eta vs tors. theta energy: -75.224 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: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -951.804308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.804308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.537238 (E_RNA) where: Base-Base interactions energy: -640.463 where: short stacking energy: -264.002 Base-Backbone interact. energy: -0.290 local terms energy: -313.784316 where: bonds (distance) C4'-P energy: -65.204 bonds (distance) P-C4' energy: -68.859 flat angles C4'-P-C4' energy: -62.654 flat angles P-C4'-P energy: -44.804 tors. eta vs tors. theta energy: -72.263 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: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -909.940422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.940422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.895779 (E_RNA) where: Base-Base interactions energy: -612.263 where: short stacking energy: -257.133 Base-Backbone interact. energy: 0.098 local terms energy: -300.730873 where: bonds (distance) C4'-P energy: -64.536 bonds (distance) P-C4' energy: -68.033 flat angles C4'-P-C4' energy: -66.508 flat angles P-C4'-P energy: -40.840 tors. eta vs tors. theta energy: -60.814 Dist. restrs. and SS energy: 2.955 (S_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: 451 Temperature: 1.200000 Total energy: -876.632320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.632320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.249900 (E_RNA) where: Base-Base interactions energy: -601.142 where: short stacking energy: -261.345 Base-Backbone interact. energy: -2.628 local terms energy: -277.480562 where: bonds (distance) C4'-P energy: -53.447 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -59.117 flat angles P-C4'-P energy: -44.802 tors. eta vs tors. theta energy: -64.614 Dist. restrs. and SS energy: 4.618 (S_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: 451 Temperature: 1.250000 Total energy: -808.655896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.655896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.709317 (E_RNA) where: Base-Base interactions energy: -561.680 where: short stacking energy: -226.713 Base-Backbone interact. energy: -2.028 local terms energy: -246.001251 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -55.858 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: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -775.267884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.267884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.417123 (E_RNA) where: Base-Base interactions energy: -530.224 where: short stacking energy: -235.907 Base-Backbone interact. energy: -0.867 local terms energy: -247.325967 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -59.347 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -62.893 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: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -755.742857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.742857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.037892 (E_RNA) where: Base-Base interactions energy: -519.161 where: short stacking energy: -234.255 Base-Backbone interact. energy: -0.184 local terms energy: -238.692913 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -54.368 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -52.591 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: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1111.268533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.268533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.772149 (E_RNA) where: Base-Base interactions energy: -746.500 where: short stacking energy: -342.675 Base-Backbone interact. energy: -1.477 local terms energy: -363.795198 where: bonds (distance) C4'-P energy: -65.930 bonds (distance) P-C4' energy: -70.106 flat angles C4'-P-C4' energy: -76.317 flat angles P-C4'-P energy: -46.516 tors. eta vs tors. theta energy: -104.926 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: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1087.635060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.635060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.077080 (E_RNA) where: Base-Base interactions energy: -734.293 where: short stacking energy: -333.494 Base-Backbone interact. energy: -2.745 local terms energy: -351.038585 where: bonds (distance) C4'-P energy: -62.745 bonds (distance) P-C4' energy: -60.679 flat angles C4'-P-C4' energy: -75.473 flat angles P-C4'-P energy: -50.500 tors. eta vs tors. theta energy: -101.640 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: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1046.390548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.390548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.310287 (E_RNA) where: Base-Base interactions energy: -726.297 where: short stacking energy: -313.231 Base-Backbone interact. energy: -0.929 local terms energy: -320.084310 where: bonds (distance) C4'-P energy: -54.590 bonds (distance) P-C4' energy: -66.180 flat angles C4'-P-C4' energy: -67.623 flat angles P-C4'-P energy: -45.688 tors. eta vs tors. theta energy: -86.004 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: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -990.712511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.712511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.910648 (E_RNA) where: Base-Base interactions energy: -685.667 where: short stacking energy: -304.599 Base-Backbone interact. energy: 0.249 local terms energy: -305.492350 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -63.746 flat angles C4'-P-C4' energy: -63.795 flat angles P-C4'-P energy: -42.325 tors. eta vs tors. theta energy: -84.992 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: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -919.679539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.679539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.133617 (E_RNA) where: Base-Base interactions energy: -631.702 where: short stacking energy: -283.160 Base-Backbone interact. energy: 1.342 local terms energy: -292.774032 where: bonds (distance) C4'-P energy: -61.899 bonds (distance) P-C4' energy: -55.912 flat angles C4'-P-C4' energy: -63.239 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -77.319 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: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -910.624407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.624407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.746861 (E_RNA) where: Base-Base interactions energy: -641.291 where: short stacking energy: -269.671 Base-Backbone interact. energy: -1.005 local terms energy: -270.450104 where: bonds (distance) C4'-P energy: -60.866 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -65.560 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -66.222 Dist. restrs. and SS energy: 2.122 (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: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -892.299939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.299939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.941072 (E_RNA) where: Base-Base interactions energy: -615.870 where: short stacking energy: -276.544 Base-Backbone interact. energy: -2.128 local terms energy: -278.943024 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -54.062 flat angles C4'-P-C4' energy: -61.595 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -75.988 Dist. restrs. and SS energy: 4.641 (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: 452 Temperature: 1.250000 Total energy: -798.896834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.896834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.604997 (E_RNA) where: Base-Base interactions energy: -556.196 where: short stacking energy: -244.023 Base-Backbone interact. energy: 1.352 local terms energy: -244.761016 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -59.426 flat angles P-C4'-P energy: -42.905 tors. eta vs tors. theta energy: -58.471 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: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -779.323349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.323349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.133056 (E_RNA) where: Base-Base interactions energy: -534.385 where: short stacking energy: -231.975 Base-Backbone interact. energy: -1.654 local terms energy: -244.094545 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -60.566 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -60.680 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: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -741.127277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.127277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.840674 (E_RNA) where: Base-Base interactions energy: -493.893 where: short stacking energy: -193.321 Base-Backbone interact. energy: 0.093 local terms energy: -248.040280 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -59.838 flat angles C4'-P-C4' energy: -58.220 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -49.820 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: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1098.241627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.241627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.597106 (E_RNA) where: Base-Base interactions energy: -733.842 where: short stacking energy: -340.742 Base-Backbone interact. energy: -0.440 local terms energy: -364.315006 where: bonds (distance) C4'-P energy: -67.699 bonds (distance) P-C4' energy: -65.213 flat angles C4'-P-C4' energy: -71.952 flat angles P-C4'-P energy: -56.505 tors. eta vs tors. theta energy: -102.945 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: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1107.611749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.611749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.754946 (E_RNA) where: Base-Base interactions energy: -754.511 where: short stacking energy: -327.516 Base-Backbone interact. energy: -0.514 local terms energy: -353.729740 where: bonds (distance) C4'-P energy: -64.731 bonds (distance) P-C4' energy: -68.969 flat angles C4'-P-C4' energy: -73.666 flat angles P-C4'-P energy: -54.238 tors. eta vs tors. theta energy: -92.126 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: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1059.435035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.435035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.168219 (E_RNA) where: Base-Base interactions energy: -722.043 where: short stacking energy: -326.786 Base-Backbone interact. energy: -1.114 local terms energy: -337.011410 where: bonds (distance) C4'-P energy: -56.770 bonds (distance) P-C4' energy: -60.397 flat angles C4'-P-C4' energy: -66.618 flat angles P-C4'-P energy: -52.317 tors. eta vs tors. theta energy: -100.910 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: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -998.086798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.086798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.701597 (E_RNA) where: Base-Base interactions energy: -670.322 where: short stacking energy: -307.801 Base-Backbone interact. energy: -0.963 local terms energy: -327.416435 where: bonds (distance) C4'-P energy: -53.635 bonds (distance) P-C4' energy: -60.524 flat angles C4'-P-C4' energy: -68.952 flat angles P-C4'-P energy: -47.569 tors. eta vs tors. theta energy: -96.736 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: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -933.783089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.783089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.759420 (E_RNA) where: Base-Base interactions energy: -631.957 where: short stacking energy: -272.188 Base-Backbone interact. energy: -0.937 local terms energy: -302.865564 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -60.637 flat angles C4'-P-C4' energy: -71.450 flat angles P-C4'-P energy: -44.544 tors. eta vs tors. theta energy: -73.890 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: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -896.335981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.335981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.874468 (E_RNA) where: Base-Base interactions energy: -601.272 where: short stacking energy: -264.231 Base-Backbone interact. energy: -2.319 local terms energy: -294.282969 where: bonds (distance) C4'-P energy: -62.527 bonds (distance) P-C4' energy: -56.683 flat angles C4'-P-C4' energy: -68.612 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -64.430 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: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -862.383615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.383615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.508099 (E_RNA) where: Base-Base interactions energy: -588.857 where: short stacking energy: -249.472 Base-Backbone interact. energy: -0.383 local terms energy: -276.268229 where: bonds (distance) C4'-P energy: -53.460 bonds (distance) P-C4' energy: -60.254 flat angles C4'-P-C4' energy: -65.913 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -70.682 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: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -822.394449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.394449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.255348 (E_RNA) where: Base-Base interactions energy: -547.770 where: short stacking energy: -236.322 Base-Backbone interact. energy: -0.472 local terms energy: -275.013161 where: bonds (distance) C4'-P energy: -54.919 bonds (distance) P-C4' energy: -67.222 flat angles C4'-P-C4' energy: -62.805 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -54.793 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: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -810.110222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.110222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.831613 (E_RNA) where: Base-Base interactions energy: -549.541 where: short stacking energy: -237.549 Base-Backbone interact. energy: 0.201 local terms energy: -262.491850 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -59.570 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -65.177 Dist. restrs. and SS energy: 1.721 (S_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: 453 Temperature: 1.350000 Total energy: -771.145263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.145263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.457698 (E_RNA) where: Base-Base interactions energy: -521.717 where: short stacking energy: -218.253 Base-Backbone interact. energy: -1.055 local terms energy: -250.685931 where: bonds (distance) C4'-P energy: -57.166 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -53.148 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1101.651486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.651486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.351666 (E_RNA) where: Base-Base interactions energy: -747.119 where: short stacking energy: -327.350 Base-Backbone interact. energy: 0.460 local terms energy: -355.693132 where: bonds (distance) C4'-P energy: -61.251 bonds (distance) P-C4' energy: -70.665 flat angles C4'-P-C4' energy: -67.940 flat angles P-C4'-P energy: -55.756 tors. eta vs tors. theta energy: -100.082 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1085.767588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.767588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.516424 (E_RNA) where: Base-Base interactions energy: -766.045 where: short stacking energy: -327.727 Base-Backbone interact. energy: -1.654 local terms energy: -318.817657 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -59.105 flat angles C4'-P-C4' energy: -78.316 flat angles P-C4'-P energy: -45.461 tors. eta vs tors. theta energy: -90.921 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: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1065.280704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.280704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.853195 (E_RNA) where: Base-Base interactions energy: -719.208 where: short stacking energy: -331.231 Base-Backbone interact. energy: -1.165 local terms energy: -345.480192 where: bonds (distance) C4'-P energy: -65.712 bonds (distance) P-C4' energy: -59.712 flat angles C4'-P-C4' energy: -64.140 flat angles P-C4'-P energy: -56.169 tors. eta vs tors. theta energy: -99.747 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: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -970.494332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.494332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.587953 (E_RNA) where: Base-Base interactions energy: -671.346 where: short stacking energy: -298.506 Base-Backbone interact. energy: 0.068 local terms energy: -300.310122 where: bonds (distance) C4'-P energy: -59.326 bonds (distance) P-C4' energy: -64.114 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -43.479 tors. eta vs tors. theta energy: -79.482 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. 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: -923.204965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.204965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.876686 (E_RNA) where: Base-Base interactions energy: -623.812 where: short stacking energy: -270.457 Base-Backbone interact. energy: -0.448 local terms energy: -300.616274 where: bonds (distance) C4'-P energy: -57.923 bonds (distance) P-C4' energy: -61.039 flat angles C4'-P-C4' energy: -55.260 flat angles P-C4'-P energy: -52.214 tors. eta vs tors. theta energy: -74.181 Dist. restrs. and SS energy: 1.672 (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: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -878.893470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.893470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.733721 (E_RNA) where: Base-Base interactions energy: -593.655 where: short stacking energy: -244.782 Base-Backbone interact. energy: -0.008 local terms energy: -286.070082 where: bonds (distance) C4'-P energy: -54.950 bonds (distance) P-C4' energy: -57.549 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -46.515 tors. eta vs tors. theta energy: -71.183 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: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -875.356484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.356484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.883157 (E_RNA) where: Base-Base interactions energy: -602.607 where: short stacking energy: -251.358 Base-Backbone interact. energy: 2.811 local terms energy: -278.087662 where: bonds (distance) C4'-P energy: -58.310 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -59.925 flat angles P-C4'-P energy: -41.917 tors. eta vs tors. theta energy: -66.789 Dist. restrs. and SS energy: 2.527 (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: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -811.181645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.181645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.744606 (E_RNA) where: Base-Base interactions energy: -552.967 where: short stacking energy: -231.991 Base-Backbone interact. energy: 0.381 local terms energy: -259.158483 where: bonds (distance) C4'-P energy: -63.547 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -59.349 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -59.824 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: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -794.009788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.009788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.184698 (E_RNA) where: Base-Base interactions energy: -529.758 where: short stacking energy: -227.031 Base-Backbone interact. energy: -1.060 local terms energy: -264.367467 where: bonds (distance) C4'-P energy: -56.982 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -57.836 flat angles P-C4'-P energy: -42.208 tors. eta vs tors. theta energy: -62.109 Dist. restrs. and SS energy: 1.175 (S_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: 454 Temperature: 1.350000 Total energy: -748.891419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.891419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.159306 (E_RNA) where: Base-Base interactions energy: -502.705 where: short stacking energy: -204.944 Base-Backbone interact. energy: -1.918 local terms energy: -245.536257 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -54.567 flat angles C4'-P-C4' energy: -61.334 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 1.268 (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: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1090.323557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.323557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.004124 (E_RNA) where: Base-Base interactions energy: -742.287 where: short stacking energy: -331.234 Base-Backbone interact. energy: -1.712 local terms energy: -347.005438 where: bonds (distance) C4'-P energy: -63.303 bonds (distance) P-C4' energy: -61.005 flat angles C4'-P-C4' energy: -72.433 flat angles P-C4'-P energy: -46.379 tors. eta vs tors. theta energy: -103.886 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: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1109.697490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.697490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.246483 (E_RNA) where: Base-Base interactions energy: -753.291 where: short stacking energy: -330.466 Base-Backbone interact. energy: -0.903 local terms energy: -356.052384 where: bonds (distance) C4'-P energy: -62.158 bonds (distance) P-C4' energy: -72.245 flat angles C4'-P-C4' energy: -67.681 flat angles P-C4'-P energy: -49.988 tors. eta vs tors. theta energy: -103.980 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: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1077.462093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.462093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.606441 (E_RNA) where: Base-Base interactions energy: -732.950 where: short stacking energy: -322.397 Base-Backbone interact. energy: -2.052 local terms energy: -343.604460 where: bonds (distance) C4'-P energy: -68.532 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -74.533 flat angles P-C4'-P energy: -47.184 tors. eta vs tors. theta energy: -104.675 Dist. restrs. and SS energy: 1.144 (S_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: 455 Temperature: 1.050000 Total energy: -979.918561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.918561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.716848 (E_RNA) where: Base-Base interactions energy: -655.063 where: short stacking energy: -300.053 Base-Backbone interact. energy: -2.010 local terms energy: -323.643849 where: bonds (distance) C4'-P energy: -52.330 bonds (distance) P-C4' energy: -67.766 flat angles C4'-P-C4' energy: -68.106 flat angles P-C4'-P energy: -47.186 tors. eta vs tors. theta energy: -88.256 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: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -915.550988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.550988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.632227 (E_RNA) where: Base-Base interactions energy: -632.058 where: short stacking energy: -280.994 Base-Backbone interact. energy: 1.515 local terms energy: -286.089647 where: bonds (distance) C4'-P energy: -53.239 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -72.061 flat angles P-C4'-P energy: -40.098 tors. eta vs tors. theta energy: -73.029 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: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -901.052361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.052361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.957671 (E_RNA) where: Base-Base interactions energy: -623.535 where: short stacking energy: -273.039 Base-Backbone interact. energy: -0.506 local terms energy: -280.916704 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -57.519 flat angles C4'-P-C4' energy: -67.127 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -75.413 Dist. restrs. and SS energy: 3.905 (S_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: 455 Temperature: 1.200000 Total energy: -859.718439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.718439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.574715 (E_RNA) where: Base-Base interactions energy: -572.289 where: short stacking energy: -258.258 Base-Backbone interact. energy: 5.478 local terms energy: -293.764323 where: bonds (distance) C4'-P energy: -57.729 bonds (distance) P-C4' energy: -62.830 flat angles C4'-P-C4' energy: -67.087 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -73.787 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: 455 Temperature: 1.250000 Total energy: -827.166982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.166982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.333221 (E_RNA) where: Base-Base interactions energy: -559.631 where: short stacking energy: -242.495 Base-Backbone interact. energy: 1.162 local terms energy: -269.863552 where: bonds (distance) C4'-P energy: -55.636 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -62.847 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -66.603 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: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -778.084561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.084561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.577873 (E_RNA) where: Base-Base interactions energy: -531.727 where: short stacking energy: -234.638 Base-Backbone interact. energy: 1.183 local terms energy: -249.033637 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -58.668 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -60.655 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: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -747.651255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.651255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.594029 (E_RNA) where: Base-Base interactions energy: -521.672 where: short stacking energy: -199.895 Base-Backbone interact. energy: 6.735 local terms energy: -233.657320 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -60.025 flat angles C4'-P-C4' energy: -59.546 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1084.576628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.576628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.935493 (E_RNA) where: Base-Base interactions energy: -741.427 where: short stacking energy: -329.463 Base-Backbone interact. energy: 0.106 local terms energy: -343.614096 where: bonds (distance) C4'-P energy: -58.729 bonds (distance) P-C4' energy: -59.386 flat angles C4'-P-C4' energy: -80.577 flat angles P-C4'-P energy: -53.789 tors. eta vs tors. theta energy: -91.132 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: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1076.746849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.746849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.999862 (E_RNA) where: Base-Base interactions energy: -737.430 where: short stacking energy: -324.322 Base-Backbone interact. energy: 0.423 local terms energy: -340.993200 where: bonds (distance) C4'-P energy: -63.113 bonds (distance) P-C4' energy: -69.244 flat angles C4'-P-C4' energy: -72.324 flat angles P-C4'-P energy: -44.213 tors. eta vs tors. theta energy: -92.099 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: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1051.024163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.024163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.860909 (E_RNA) where: Base-Base interactions energy: -728.884 where: short stacking energy: -318.867 Base-Backbone interact. energy: -1.317 local terms energy: -321.660447 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -65.065 flat angles C4'-P-C4' energy: -66.077 flat angles P-C4'-P energy: -50.058 tors. eta vs tors. theta energy: -87.669 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: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1037.108112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.108112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.619937 (E_RNA) where: Base-Base interactions energy: -703.173 where: short stacking energy: -314.026 Base-Backbone interact. energy: -1.372 local terms energy: -333.074723 where: bonds (distance) C4'-P energy: -60.971 bonds (distance) P-C4' energy: -63.441 flat angles C4'-P-C4' energy: -69.485 flat angles P-C4'-P energy: -43.977 tors. eta vs tors. theta energy: -95.201 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: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -884.782860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.782860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.942993 (E_RNA) where: Base-Base interactions energy: -604.708 where: short stacking energy: -262.101 Base-Backbone interact. energy: -0.178 local terms energy: -285.056187 where: bonds (distance) C4'-P energy: -65.722 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -65.266 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -66.708 Dist. restrs. and SS energy: 5.160 (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: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -928.211708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.211708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.218799 (E_RNA) where: Base-Base interactions energy: -616.693 where: short stacking energy: -272.459 Base-Backbone interact. energy: -0.181 local terms energy: -312.345025 where: bonds (distance) C4'-P energy: -58.393 bonds (distance) P-C4' energy: -68.638 flat angles C4'-P-C4' energy: -63.896 flat angles P-C4'-P energy: -41.993 tors. eta vs tors. theta energy: -79.425 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: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -845.300019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.300019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.907272 (E_RNA) where: Base-Base interactions energy: -584.363 where: short stacking energy: -246.425 Base-Backbone interact. energy: -0.941 local terms energy: -260.602953 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -63.343 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -64.027 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: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -818.295724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.295724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.641952 (E_RNA) where: Base-Base interactions energy: -568.060 where: short stacking energy: -254.642 Base-Backbone interact. energy: 0.486 local terms energy: -251.067802 where: bonds (distance) C4'-P energy: -53.951 bonds (distance) P-C4' energy: -58.991 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -64.777 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: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -778.060194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.060194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.923545 (E_RNA) where: Base-Base interactions energy: -545.434 where: short stacking energy: -219.406 Base-Backbone interact. energy: -0.381 local terms energy: -234.109160 where: bonds (distance) C4'-P energy: -50.478 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -54.706 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -59.281 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -754.234635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.234635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.369937 (E_RNA) where: Base-Base interactions energy: -509.252 where: short stacking energy: -216.458 Base-Backbone interact. energy: 1.779 local terms energy: -249.897503 where: bonds (distance) C4'-P energy: -55.253 bonds (distance) P-C4' energy: -56.454 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -54.355 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: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1091.081208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.081208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.099021 (E_RNA) where: Base-Base interactions energy: -726.152 where: short stacking energy: -331.243 Base-Backbone interact. energy: -1.161 local terms energy: -364.785542 where: bonds (distance) C4'-P energy: -69.898 bonds (distance) P-C4' energy: -65.123 flat angles C4'-P-C4' energy: -76.752 flat angles P-C4'-P energy: -53.306 tors. eta vs tors. theta energy: -99.706 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: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1064.477168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.477168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.033918 (E_RNA) where: Base-Base interactions energy: -723.121 where: short stacking energy: -312.874 Base-Backbone interact. energy: -1.201 local terms energy: -340.711963 where: bonds (distance) C4'-P energy: -59.252 bonds (distance) P-C4' energy: -66.369 flat angles C4'-P-C4' energy: -74.432 flat angles P-C4'-P energy: -49.799 tors. eta vs tors. theta energy: -90.861 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: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1053.043518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.043518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.256551 (E_RNA) where: Base-Base interactions energy: -715.588 where: short stacking energy: -322.865 Base-Backbone interact. energy: -2.195 local terms energy: -336.473787 where: bonds (distance) C4'-P energy: -55.276 bonds (distance) P-C4' energy: -67.079 flat angles C4'-P-C4' energy: -74.043 flat angles P-C4'-P energy: -49.731 tors. eta vs tors. theta energy: -90.344 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: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1010.930877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.930877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.404332 (E_RNA) where: Base-Base interactions energy: -687.579 where: short stacking energy: -300.798 Base-Backbone interact. energy: -1.013 local terms energy: -325.811780 where: bonds (distance) C4'-P energy: -67.245 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -69.499 flat angles P-C4'-P energy: -49.056 tors. eta vs tors. theta energy: -94.634 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -890.787432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.787432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.046817 (E_RNA) where: Base-Base interactions energy: -608.284 where: short stacking energy: -267.133 Base-Backbone interact. energy: -0.464 local terms energy: -286.298297 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -57.431 flat angles C4'-P-C4' energy: -61.087 flat angles P-C4'-P energy: -52.341 tors. eta vs tors. theta energy: -69.072 Dist. restrs. and SS energy: 4.259 (S_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: 457 Temperature: 1.150000 Total energy: -937.489248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.489248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.639276 (E_RNA) where: Base-Base interactions energy: -643.716 where: short stacking energy: -287.630 Base-Backbone interact. energy: -2.555 local terms energy: -292.368204 where: bonds (distance) C4'-P energy: -60.870 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -61.007 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -78.869 Dist. restrs. and SS energy: 1.150 (S_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: 457 Temperature: 1.200000 Total energy: -855.881421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.881421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.211717 (E_RNA) where: Base-Base interactions energy: -592.930 where: short stacking energy: -246.100 Base-Backbone interact. energy: -0.462 local terms energy: -263.820012 where: bonds (distance) C4'-P energy: -50.962 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -68.292 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: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -835.652501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.652501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.396128 (E_RNA) where: Base-Base interactions energy: -575.786 where: short stacking energy: -231.320 Base-Backbone interact. energy: 1.009 local terms energy: -261.619018 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -60.580 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -66.837 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: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -814.756321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.756321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.243351 (E_RNA) where: Base-Base interactions energy: -556.938 where: short stacking energy: -243.497 Base-Backbone interact. energy: 1.867 local terms energy: -260.172103 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -58.743 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -69.406 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: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -758.301683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.301683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.136285 (E_RNA) where: Base-Base interactions energy: -517.268 where: short stacking energy: -204.350 Base-Backbone interact. energy: 1.948 local terms energy: -243.816025 where: bonds (distance) C4'-P energy: -53.486 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -47.560 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1084.060068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.060068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.501084 (E_RNA) where: Base-Base interactions energy: -737.077 where: short stacking energy: -334.851 Base-Backbone interact. energy: -1.744 local terms energy: -346.680144 where: bonds (distance) C4'-P energy: -58.786 bonds (distance) P-C4' energy: -72.113 flat angles C4'-P-C4' energy: -70.328 flat angles P-C4'-P energy: -49.460 tors. eta vs tors. theta energy: -95.993 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: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1073.278064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.278064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.927124 (E_RNA) where: Base-Base interactions energy: -731.545 where: short stacking energy: -331.277 Base-Backbone interact. energy: -0.934 local terms energy: -341.447816 where: bonds (distance) C4'-P energy: -61.287 bonds (distance) P-C4' energy: -62.701 flat angles C4'-P-C4' energy: -70.467 flat angles P-C4'-P energy: -46.262 tors. eta vs tors. theta energy: -100.731 Dist. restrs. and SS energy: 0.649 (S_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: 458 Temperature: 1.000000 Total energy: -1063.627150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.627150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.819689 (E_RNA) where: Base-Base interactions energy: -713.870 where: short stacking energy: -328.803 Base-Backbone interact. energy: 2.209 local terms energy: -355.159164 where: bonds (distance) C4'-P energy: -67.097 bonds (distance) P-C4' energy: -64.490 flat angles C4'-P-C4' energy: -78.889 flat angles P-C4'-P energy: -41.773 tors. eta vs tors. theta energy: -102.910 Dist. restrs. and SS energy: 3.193 (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: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1046.750844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.750844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.069397 (E_RNA) where: Base-Base interactions energy: -722.676 where: short stacking energy: -323.482 Base-Backbone interact. energy: -2.066 local terms energy: -323.326606 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -66.593 flat angles C4'-P-C4' energy: -67.937 flat angles P-C4'-P energy: -46.663 tors. eta vs tors. theta energy: -91.098 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: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -975.186660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.186660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.710858 (E_RNA) where: Base-Base interactions energy: -668.235 where: short stacking energy: -293.233 Base-Backbone interact. energy: -0.387 local terms energy: -308.089518 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -65.934 flat angles C4'-P-C4' energy: -70.779 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -82.600 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: 458 Temperature: 1.150000 Total energy: -885.350359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.350359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.969424 (E_RNA) where: Base-Base interactions energy: -604.564 where: short stacking energy: -271.514 Base-Backbone interact. energy: 0.760 local terms energy: -285.165486 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -59.952 flat angles C4'-P-C4' energy: -59.648 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -75.790 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: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -833.342860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.342860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.391225 (E_RNA) where: Base-Base interactions energy: -564.793 where: short stacking energy: -240.477 Base-Backbone interact. energy: -0.063 local terms energy: -270.534979 where: bonds (distance) C4'-P energy: -51.697 bonds (distance) P-C4' energy: -56.728 flat angles C4'-P-C4' energy: -57.420 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -66.832 Dist. restrs. and SS energy: 2.048 (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: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -802.849104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.849104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.820792 (E_RNA) where: Base-Base interactions energy: -535.670 where: short stacking energy: -232.214 Base-Backbone interact. energy: -0.819 local terms energy: -268.331739 where: bonds (distance) C4'-P energy: -57.297 bonds (distance) P-C4' energy: -61.856 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -58.889 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -808.071557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.071557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.916933 (E_RNA) where: Base-Base interactions energy: -568.694 where: short stacking energy: -236.216 Base-Backbone interact. energy: -0.936 local terms energy: -239.286352 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -57.845 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: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -761.761805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.761805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.379774 (E_RNA) where: Base-Base interactions energy: -527.240 where: short stacking energy: -200.137 Base-Backbone interact. energy: -0.966 local terms energy: -236.174021 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -56.313 flat angles C4'-P-C4' energy: -52.161 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1089.083325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.083325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.415519 (E_RNA) where: Base-Base interactions energy: -724.751 where: short stacking energy: -325.476 Base-Backbone interact. energy: -1.216 local terms energy: -363.448115 where: bonds (distance) C4'-P energy: -66.946 bonds (distance) P-C4' energy: -66.362 flat angles C4'-P-C4' energy: -70.947 flat angles P-C4'-P energy: -54.840 tors. eta vs tors. theta energy: -104.353 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: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1083.515567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.515567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.570788 (E_RNA) where: Base-Base interactions energy: -726.863 where: short stacking energy: -324.756 Base-Backbone interact. energy: -0.991 local terms energy: -356.717435 where: bonds (distance) C4'-P energy: -65.595 bonds (distance) P-C4' energy: -66.171 flat angles C4'-P-C4' energy: -70.721 flat angles P-C4'-P energy: -53.562 tors. eta vs tors. theta energy: -100.669 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: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1027.197305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.197305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.989746 (E_RNA) where: Base-Base interactions energy: -692.253 where: short stacking energy: -308.268 Base-Backbone interact. energy: -0.569 local terms energy: -335.168086 where: bonds (distance) C4'-P energy: -63.623 bonds (distance) P-C4' energy: -68.423 flat angles C4'-P-C4' energy: -70.639 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -91.690 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: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1040.408029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.408029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.011981 (E_RNA) where: Base-Base interactions energy: -727.728 where: short stacking energy: -309.526 Base-Backbone interact. energy: -0.751 local terms energy: -312.532324 where: bonds (distance) C4'-P energy: -61.584 bonds (distance) P-C4' energy: -57.201 flat angles C4'-P-C4' energy: -63.755 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -91.885 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: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -954.987477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.987477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.302561 (E_RNA) where: Base-Base interactions energy: -645.002 where: short stacking energy: -285.399 Base-Backbone interact. energy: -0.348 local terms energy: -310.952154 where: bonds (distance) C4'-P energy: -52.150 bonds (distance) P-C4' energy: -66.470 flat angles C4'-P-C4' energy: -66.587 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -85.051 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: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -891.626090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.626090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.498102 (E_RNA) where: Base-Base interactions energy: -601.302 where: short stacking energy: -255.956 Base-Backbone interact. energy: -1.851 local terms energy: -292.345440 where: bonds (distance) C4'-P energy: -63.189 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -65.276 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -72.681 Dist. restrs. and SS energy: 3.872 (S_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: 459 Temperature: 1.200000 Total energy: -862.616625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.616625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.455673 (E_RNA) where: Base-Base interactions energy: -591.599 where: short stacking energy: -255.521 Base-Backbone interact. energy: 0.332 local terms energy: -272.188833 where: bonds (distance) C4'-P energy: -60.604 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -59.591 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -70.615 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: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -814.775801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.775801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.594903 (E_RNA) where: Base-Base interactions energy: -542.220 where: short stacking energy: -232.298 Base-Backbone interact. energy: 0.380 local terms energy: -273.754832 where: bonds (distance) C4'-P energy: -52.493 bonds (distance) P-C4' energy: -55.314 flat angles C4'-P-C4' energy: -58.870 flat angles P-C4'-P energy: -44.745 tors. eta vs tors. theta energy: -62.333 Dist. restrs. and SS energy: 0.819 (S_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: 459 Temperature: 1.300000 Total energy: -810.219820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.219820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.397889 (E_RNA) where: Base-Base interactions energy: -561.211 where: short stacking energy: -240.139 Base-Backbone interact. energy: 2.606 local terms energy: -253.792294 where: bonds (distance) C4'-P energy: -55.419 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -55.473 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -776.416806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.416806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.760640 (E_RNA) where: Base-Base interactions energy: -527.574 where: short stacking energy: -228.729 Base-Backbone interact. energy: -1.157 local terms energy: -249.029021 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -48.654 tors. eta vs tors. theta energy: -60.999 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: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1095.183301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.183301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.914517 (E_RNA) where: Base-Base interactions energy: -745.744 where: short stacking energy: -326.005 Base-Backbone interact. energy: -1.993 local terms energy: -348.177756 where: bonds (distance) C4'-P energy: -61.686 bonds (distance) P-C4' energy: -64.160 flat angles C4'-P-C4' energy: -73.819 flat angles P-C4'-P energy: -52.953 tors. eta vs tors. theta energy: -95.560 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: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1058.735982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.735982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.123346 (E_RNA) where: Base-Base interactions energy: -718.558 where: short stacking energy: -329.568 Base-Backbone interact. energy: -2.252 local terms energy: -338.313382 where: bonds (distance) C4'-P energy: -62.207 bonds (distance) P-C4' energy: -60.649 flat angles C4'-P-C4' energy: -74.818 flat angles P-C4'-P energy: -47.835 tors. eta vs tors. theta energy: -92.803 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: 460 Temperature: 1.000000 Total energy: -1067.795667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.795667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.993200 (E_RNA) where: Base-Base interactions energy: -718.347 where: short stacking energy: -323.595 Base-Backbone interact. energy: -1.615 local terms energy: -349.031309 where: bonds (distance) C4'-P energy: -66.155 bonds (distance) P-C4' energy: -54.505 flat angles C4'-P-C4' energy: -74.997 flat angles P-C4'-P energy: -56.592 tors. eta vs tors. theta energy: -96.783 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: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1042.775696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.775696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.203677 (E_RNA) where: Base-Base interactions energy: -704.354 where: short stacking energy: -321.671 Base-Backbone interact. energy: 0.651 local terms energy: -339.501516 where: bonds (distance) C4'-P energy: -55.202 bonds (distance) P-C4' energy: -69.158 flat angles C4'-P-C4' energy: -64.470 flat angles P-C4'-P energy: -51.946 tors. eta vs tors. theta energy: -98.725 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: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -972.390562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.390562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.290681 (E_RNA) where: Base-Base interactions energy: -657.513 where: short stacking energy: -283.965 Base-Backbone interact. energy: 0.731 local terms energy: -317.508657 where: bonds (distance) C4'-P energy: -67.598 bonds (distance) P-C4' energy: -61.635 flat angles C4'-P-C4' energy: -68.818 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -82.005 Dist. restrs. and SS energy: 1.900 (S_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: 460 Temperature: 1.150000 Total energy: -880.736479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.736479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.349508 (E_RNA) where: Base-Base interactions energy: -599.970 where: short stacking energy: -245.933 Base-Backbone interact. energy: -0.037 local terms energy: -284.342280 where: bonds (distance) C4'-P energy: -55.321 bonds (distance) P-C4' energy: -68.526 flat angles C4'-P-C4' energy: -63.333 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -61.933 Dist. restrs. and SS energy: 3.613 (S_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: 460 Temperature: 1.200000 Total energy: -840.656921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.656921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.499922 (E_RNA) where: Base-Base interactions energy: -593.014 where: short stacking energy: -261.515 Base-Backbone interact. energy: -1.213 local terms energy: -247.272725 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -66.508 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: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -850.354000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.354000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.207370 (E_RNA) where: Base-Base interactions energy: -590.420 where: short stacking energy: -247.610 Base-Backbone interact. energy: 4.205 local terms energy: -264.992167 where: bonds (distance) C4'-P energy: -54.232 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -58.353 flat angles P-C4'-P energy: -38.608 tors. eta vs tors. theta energy: -70.968 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: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -804.011296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.011296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.234335 (E_RNA) where: Base-Base interactions energy: -570.614 where: short stacking energy: -232.678 Base-Backbone interact. energy: 0.078 local terms energy: -234.698913 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -54.456 Dist. restrs. and SS energy: 1.223 (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: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -770.678164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.678164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.236714 (E_RNA) where: Base-Base interactions energy: -530.854 where: short stacking energy: -222.325 Base-Backbone interact. energy: 1.218 local terms energy: -241.600283 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -56.155 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -59.961 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: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1097.962360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.962360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.245074 (E_RNA) where: Base-Base interactions energy: -739.648 where: short stacking energy: -324.704 Base-Backbone interact. energy: -2.304 local terms energy: -356.293804 where: bonds (distance) C4'-P energy: -59.755 bonds (distance) P-C4' energy: -68.350 flat angles C4'-P-C4' energy: -74.329 flat angles P-C4'-P energy: -52.586 tors. eta vs tors. theta energy: -101.274 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: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1123.726736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.726736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.656943 (E_RNA) where: Base-Base interactions energy: -764.833 where: short stacking energy: -334.562 Base-Backbone interact. energy: -1.404 local terms energy: -358.420401 where: bonds (distance) C4'-P energy: -66.727 bonds (distance) P-C4' energy: -62.173 flat angles C4'-P-C4' energy: -82.985 flat angles P-C4'-P energy: -51.396 tors. eta vs tors. theta energy: -95.140 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: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -979.349036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.349036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.924608 (E_RNA) where: Base-Base interactions energy: -662.301 where: short stacking energy: -290.864 Base-Backbone interact. energy: -1.057 local terms energy: -317.566502 where: bonds (distance) C4'-P energy: -52.698 bonds (distance) P-C4' energy: -53.572 flat angles C4'-P-C4' energy: -72.886 flat angles P-C4'-P energy: -45.278 tors. eta vs tors. theta energy: -93.133 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: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1026.666950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.666950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.183270 (E_RNA) where: Base-Base interactions energy: -699.905 where: short stacking energy: -298.265 Base-Backbone interact. energy: -1.887 local terms energy: -325.391750 where: bonds (distance) C4'-P energy: -55.438 bonds (distance) P-C4' energy: -66.131 flat angles C4'-P-C4' energy: -71.982 flat angles P-C4'-P energy: -42.113 tors. eta vs tors. theta energy: -89.728 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: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -974.242663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.242663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.344697 (E_RNA) where: Base-Base interactions energy: -664.111 where: short stacking energy: -290.652 Base-Backbone interact. energy: 2.439 local terms energy: -313.673004 where: bonds (distance) C4'-P energy: -55.547 bonds (distance) P-C4' energy: -56.397 flat angles C4'-P-C4' energy: -65.008 flat angles P-C4'-P energy: -44.536 tors. eta vs tors. theta energy: -92.185 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: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -883.427067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.427067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.927959 (E_RNA) where: Base-Base interactions energy: -596.420 where: short stacking energy: -269.542 Base-Backbone interact. energy: -1.196 local terms energy: -291.311656 where: bonds (distance) C4'-P energy: -55.012 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -66.870 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -75.761 Dist. restrs. and SS energy: 5.501 (S_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: 461 Temperature: 1.200000 Total energy: -848.832963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.832963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.350504 (E_RNA) where: Base-Base interactions energy: -575.405 where: short stacking energy: -259.671 Base-Backbone interact. energy: 0.709 local terms energy: -274.654151 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -62.993 flat angles C4'-P-C4' energy: -58.372 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -75.164 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: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -825.723811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.723811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.301479 (E_RNA) where: Base-Base interactions energy: -564.125 where: short stacking energy: -233.000 Base-Backbone interact. energy: 3.681 local terms energy: -266.857533 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -61.463 flat angles P-C4'-P energy: -39.209 tors. eta vs tors. theta energy: -64.750 Dist. restrs. and SS energy: 1.578 (S_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: 461 Temperature: 1.300000 Total energy: -791.799970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.799970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.610258 (E_RNA) where: Base-Base interactions energy: -533.678 where: short stacking energy: -219.775 Base-Backbone interact. energy: -0.050 local terms energy: -259.882363 where: bonds (distance) C4'-P energy: -63.083 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -54.290 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -55.473 Dist. restrs. and SS energy: 1.810 (S_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: 461 Temperature: 1.350000 Total energy: -742.371080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.371080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.724094 (E_RNA) where: Base-Base interactions energy: -521.115 where: short stacking energy: -212.361 Base-Backbone interact. energy: -0.865 local terms energy: -220.743907 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -59.870 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -34.700 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: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1141.185598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.185598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.903152 (E_RNA) where: Base-Base interactions energy: -782.811 where: short stacking energy: -340.696 Base-Backbone interact. energy: -0.290 local terms energy: -358.802047 where: bonds (distance) C4'-P energy: -67.444 bonds (distance) P-C4' energy: -69.692 flat angles C4'-P-C4' energy: -73.888 flat angles P-C4'-P energy: -52.688 tors. eta vs tors. theta energy: -95.090 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: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1072.533486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.533486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.524001 (E_RNA) where: Base-Base interactions energy: -738.651 where: short stacking energy: -340.391 Base-Backbone interact. energy: 2.264 local terms energy: -337.136942 where: bonds (distance) C4'-P energy: -59.126 bonds (distance) P-C4' energy: -63.409 flat angles C4'-P-C4' energy: -70.977 flat angles P-C4'-P energy: -46.911 tors. eta vs tors. theta energy: -96.714 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: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1034.403634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.403634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.376678 (E_RNA) where: Base-Base interactions energy: -704.474 where: short stacking energy: -288.772 Base-Backbone interact. energy: -1.996 local terms energy: -328.905730 where: bonds (distance) C4'-P energy: -62.473 bonds (distance) P-C4' energy: -65.958 flat angles C4'-P-C4' energy: -64.371 flat angles P-C4'-P energy: -50.111 tors. eta vs tors. theta energy: -85.993 Dist. restrs. and SS energy: 0.973 (S_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: 462 Temperature: 1.050000 Total energy: -951.989422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.989422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.619164 (E_RNA) where: Base-Base interactions energy: -640.992 where: short stacking energy: -274.276 Base-Backbone interact. energy: -0.474 local terms energy: -312.153506 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -70.061 flat angles C4'-P-C4' energy: -75.011 flat angles P-C4'-P energy: -42.577 tors. eta vs tors. theta energy: -77.299 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: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -949.823059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.823059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.516542 (E_RNA) where: Base-Base interactions energy: -646.561 where: short stacking energy: -282.372 Base-Backbone interact. energy: -1.276 local terms energy: -302.679577 where: bonds (distance) C4'-P energy: -59.765 bonds (distance) P-C4' energy: -62.435 flat angles C4'-P-C4' energy: -62.292 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -78.530 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: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -885.728475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.728475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.360821 (E_RNA) where: Base-Base interactions energy: -623.266 where: short stacking energy: -277.339 Base-Backbone interact. energy: 0.451 local terms energy: -265.546115 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -67.413 flat angles P-C4'-P energy: -45.612 tors. eta vs tors. theta energy: -65.245 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: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -833.461511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.461511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.219092 (E_RNA) where: Base-Base interactions energy: -554.932 where: short stacking energy: -249.703 Base-Backbone interact. energy: -1.598 local terms energy: -281.688631 where: bonds (distance) C4'-P energy: -55.921 bonds (distance) P-C4' energy: -53.338 flat angles C4'-P-C4' energy: -67.643 flat angles P-C4'-P energy: -45.777 tors. eta vs tors. theta energy: -59.011 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -828.645839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.645839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.094092 (E_RNA) where: Base-Base interactions energy: -555.778 where: short stacking energy: -231.863 Base-Backbone interact. energy: -1.766 local terms energy: -271.549644 where: bonds (distance) C4'-P energy: -60.804 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -64.281 flat angles P-C4'-P energy: -44.725 tors. eta vs tors. theta energy: -53.669 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: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -777.337766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.337766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.474569 (E_RNA) where: Base-Base interactions energy: -532.520 where: short stacking energy: -228.211 Base-Backbone interact. energy: 2.478 local terms energy: -248.432410 where: bonds (distance) C4'-P energy: -57.711 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -64.010 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: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -732.928568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.928568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.971218 (E_RNA) where: Base-Base interactions energy: -484.357 where: short stacking energy: -210.328 Base-Backbone interact. energy: 5.839 local terms energy: -255.454089 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -63.504 flat angles P-C4'-P energy: -43.367 tors. eta vs tors. theta energy: -48.799 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: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1121.119735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.119735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.820217 (E_RNA) where: Base-Base interactions energy: -773.835 where: short stacking energy: -335.967 Base-Backbone interact. energy: -1.249 local terms energy: -347.736735 where: bonds (distance) C4'-P energy: -66.374 bonds (distance) P-C4' energy: -58.160 flat angles C4'-P-C4' energy: -78.769 flat angles P-C4'-P energy: -48.237 tors. eta vs tors. theta energy: -96.197 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: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1071.875558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.875558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.976531 (E_RNA) where: Base-Base interactions energy: -730.028 where: short stacking energy: -330.233 Base-Backbone interact. energy: -0.214 local terms energy: -342.734796 where: bonds (distance) C4'-P energy: -59.913 bonds (distance) P-C4' energy: -55.523 flat angles C4'-P-C4' energy: -77.338 flat angles P-C4'-P energy: -48.319 tors. eta vs tors. theta energy: -101.641 Dist. restrs. and SS energy: 1.101 (S_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: 463 Temperature: 1.000000 Total energy: -1047.170907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.170907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.005018 (E_RNA) where: Base-Base interactions energy: -717.052 where: short stacking energy: -310.575 Base-Backbone interact. energy: -0.901 local terms energy: -330.051584 where: bonds (distance) C4'-P energy: -53.886 bonds (distance) P-C4' energy: -60.903 flat angles C4'-P-C4' energy: -74.766 flat angles P-C4'-P energy: -44.035 tors. eta vs tors. theta energy: -96.461 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: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -979.855696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.855696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.114633 (E_RNA) where: Base-Base interactions energy: -673.802 where: short stacking energy: -292.733 Base-Backbone interact. energy: -0.537 local terms energy: -306.775788 where: bonds (distance) C4'-P energy: -55.209 bonds (distance) P-C4' energy: -61.405 flat angles C4'-P-C4' energy: -65.873 flat angles P-C4'-P energy: -43.616 tors. eta vs tors. theta energy: -80.673 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: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -942.920780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.920780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.292973 (E_RNA) where: Base-Base interactions energy: -638.160 where: short stacking energy: -283.797 Base-Backbone interact. energy: 0.121 local terms energy: -306.253663 where: bonds (distance) C4'-P energy: -57.399 bonds (distance) P-C4' energy: -61.205 flat angles C4'-P-C4' energy: -68.895 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -79.182 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: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -895.134570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.134570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.541663 (E_RNA) where: Base-Base interactions energy: -595.420 where: short stacking energy: -254.235 Base-Backbone interact. energy: 1.173 local terms energy: -303.295379 where: bonds (distance) C4'-P energy: -50.711 bonds (distance) P-C4' energy: -66.084 flat angles C4'-P-C4' energy: -65.365 flat angles P-C4'-P energy: -43.882 tors. eta vs tors. theta energy: -77.253 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: 463 Temperature: 1.200000 Total energy: -841.123055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.123055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.842312 (E_RNA) where: Base-Base interactions energy: -562.789 where: short stacking energy: -248.464 Base-Backbone interact. energy: -1.945 local terms energy: -277.107995 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -60.958 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -69.587 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: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -791.885465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.885465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.844603 (E_RNA) where: Base-Base interactions energy: -542.237 where: short stacking energy: -244.007 Base-Backbone interact. energy: -0.406 local terms energy: -250.201422 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -58.794 flat angles P-C4'-P energy: -46.658 tors. eta vs tors. theta energy: -61.510 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: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -772.878499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.878499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.622066 (E_RNA) where: Base-Base interactions energy: -522.962 where: short stacking energy: -226.465 Base-Backbone interact. energy: 4.347 local terms energy: -255.007585 where: bonds (distance) C4'-P energy: -61.503 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -51.207 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: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -749.491243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.491243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.181964 (E_RNA) where: Base-Base interactions energy: -536.503 where: short stacking energy: -212.984 Base-Backbone interact. energy: 0.747 local terms energy: -217.425345 where: bonds (distance) C4'-P energy: -52.531 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 3.691 (S_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: 464 Temperature: 0.900000 Total energy: -1133.645381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.645381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.783522 (E_RNA) where: Base-Base interactions energy: -781.479 where: short stacking energy: -351.214 Base-Backbone interact. energy: -0.301 local terms energy: -353.003265 where: bonds (distance) C4'-P energy: -61.503 bonds (distance) P-C4' energy: -66.332 flat angles C4'-P-C4' energy: -73.414 flat angles P-C4'-P energy: -51.978 tors. eta vs tors. theta energy: -99.776 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: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1057.645166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.645166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.395765 (E_RNA) where: Base-Base interactions energy: -726.569 where: short stacking energy: -305.365 Base-Backbone interact. energy: -0.751 local terms energy: -332.075834 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -67.391 flat angles C4'-P-C4' energy: -73.409 flat angles P-C4'-P energy: -46.711 tors. eta vs tors. theta energy: -89.447 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: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1039.817594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.817594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.376439 (E_RNA) where: Base-Base interactions energy: -703.500 where: short stacking energy: -313.169 Base-Backbone interact. energy: -2.142 local terms energy: -334.734541 where: bonds (distance) C4'-P energy: -69.524 bonds (distance) P-C4' energy: -57.809 flat angles C4'-P-C4' energy: -67.269 flat angles P-C4'-P energy: -47.992 tors. eta vs tors. theta energy: -92.141 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: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -989.672993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.672993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.108006 (E_RNA) where: Base-Base interactions energy: -682.151 where: short stacking energy: -291.941 Base-Backbone interact. energy: -1.271 local terms energy: -307.686280 where: bonds (distance) C4'-P energy: -58.394 bonds (distance) P-C4' energy: -60.712 flat angles C4'-P-C4' energy: -60.757 flat angles P-C4'-P energy: -50.736 tors. eta vs tors. theta energy: -77.088 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: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -930.029209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.029209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.700385 (E_RNA) where: Base-Base interactions energy: -634.016 where: short stacking energy: -291.345 Base-Backbone interact. energy: -0.594 local terms energy: -298.089940 where: bonds (distance) C4'-P energy: -53.329 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -68.850 flat angles P-C4'-P energy: -45.087 tors. eta vs tors. theta energy: -76.691 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: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -878.187324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.187324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.685475 (E_RNA) where: Base-Base interactions energy: -594.513 where: short stacking energy: -272.354 Base-Backbone interact. energy: -1.174 local terms energy: -284.998183 where: bonds (distance) C4'-P energy: -60.810 bonds (distance) P-C4' energy: -57.186 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -45.039 tors. eta vs tors. theta energy: -72.505 Dist. restrs. and SS energy: 2.498 (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: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -875.515848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.515848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.723021 (E_RNA) where: Base-Base interactions energy: -615.195 where: short stacking energy: -250.224 Base-Backbone interact. energy: 0.896 local terms energy: -262.423670 where: bonds (distance) C4'-P energy: -54.868 bonds (distance) P-C4' energy: -56.428 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -70.940 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: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -814.313234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.313234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.067282 (E_RNA) where: Base-Base interactions energy: -555.139 where: short stacking energy: -237.561 Base-Backbone interact. energy: -0.735 local terms energy: -259.193473 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -55.101 flat angles C4'-P-C4' energy: -65.256 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -55.831 Dist. restrs. and SS energy: 0.754 (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: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -834.243674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.243674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.239699 (E_RNA) where: Base-Base interactions energy: -555.742 where: short stacking energy: -228.869 Base-Backbone interact. energy: -0.075 local terms energy: -279.423126 where: bonds (distance) C4'-P energy: -53.714 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -67.635 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -65.149 Dist. restrs. and SS energy: 0.996 (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: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -765.529984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.529984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.220117 (E_RNA) where: Base-Base interactions energy: -509.921 where: short stacking energy: -214.445 Base-Backbone interact. energy: -0.995 local terms energy: -255.303865 where: bonds (distance) C4'-P energy: -56.363 bonds (distance) P-C4' energy: -58.544 flat angles C4'-P-C4' energy: -58.356 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -45.841 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: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1149.287817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.287817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.927746 (E_RNA) where: Base-Base interactions energy: -806.670 where: short stacking energy: -360.675 Base-Backbone interact. energy: -2.015 local terms energy: -342.243458 where: bonds (distance) C4'-P energy: -59.178 bonds (distance) P-C4' energy: -59.535 flat angles C4'-P-C4' energy: -77.641 flat angles P-C4'-P energy: -51.134 tors. eta vs tors. theta energy: -94.756 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: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1081.529265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.529265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.796463 (E_RNA) where: Base-Base interactions energy: -742.832 where: short stacking energy: -329.734 Base-Backbone interact. energy: -2.212 local terms energy: -337.753023 where: bonds (distance) C4'-P energy: -59.894 bonds (distance) P-C4' energy: -65.897 flat angles C4'-P-C4' energy: -68.354 flat angles P-C4'-P energy: -47.226 tors. eta vs tors. theta energy: -96.383 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: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1045.414373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.414373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.046404 (E_RNA) where: Base-Base interactions energy: -720.326 where: short stacking energy: -318.087 Base-Backbone interact. energy: -2.786 local terms energy: -322.934409 where: bonds (distance) C4'-P energy: -62.988 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -80.998 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -90.184 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: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1027.389748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.389748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.630246 (E_RNA) where: Base-Base interactions energy: -680.865 where: short stacking energy: -300.552 Base-Backbone interact. energy: -1.097 local terms energy: -345.669060 where: bonds (distance) C4'-P energy: -66.779 bonds (distance) P-C4' energy: -66.298 flat angles C4'-P-C4' energy: -73.320 flat angles P-C4'-P energy: -49.369 tors. eta vs tors. theta energy: -89.903 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: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -947.600715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.600715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.603204 (E_RNA) where: Base-Base interactions energy: -645.720 where: short stacking energy: -301.484 Base-Backbone interact. energy: -1.727 local terms energy: -301.156077 where: bonds (distance) C4'-P energy: -57.728 bonds (distance) P-C4' energy: -59.382 flat angles C4'-P-C4' energy: -59.983 flat angles P-C4'-P energy: -42.671 tors. eta vs tors. theta energy: -81.392 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: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -922.201937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.201937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.929496 (E_RNA) where: Base-Base interactions energy: -634.306 where: short stacking energy: -249.676 Base-Backbone interact. energy: -0.959 local terms energy: -287.663863 where: bonds (distance) C4'-P energy: -60.895 bonds (distance) P-C4' energy: -56.902 flat angles C4'-P-C4' energy: -63.420 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -68.474 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: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -851.303156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.303156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.786314 (E_RNA) where: Base-Base interactions energy: -580.505 where: short stacking energy: -250.763 Base-Backbone interact. energy: -1.971 local terms energy: -273.310367 where: bonds (distance) C4'-P energy: -61.695 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -62.187 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -57.318 Dist. restrs. and SS energy: 4.483 (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: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -829.781519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.781519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.651505 (E_RNA) where: Base-Base interactions energy: -556.171 where: short stacking energy: -247.637 Base-Backbone interact. energy: -1.614 local terms energy: -272.866593 where: bonds (distance) C4'-P energy: -50.293 bonds (distance) P-C4' energy: -58.697 flat angles C4'-P-C4' energy: -68.465 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -60.248 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: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -800.044821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.044821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.622758 (E_RNA) where: Base-Base interactions energy: -531.948 where: short stacking energy: -224.834 Base-Backbone interact. energy: 0.177 local terms energy: -270.851842 where: bonds (distance) C4'-P energy: -52.060 bonds (distance) P-C4' energy: -53.111 flat angles C4'-P-C4' energy: -59.331 flat angles P-C4'-P energy: -43.475 tors. eta vs tors. theta energy: -62.874 Dist. restrs. and SS energy: 2.578 (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: 465 Temperature: 1.350000 Total energy: -764.739313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.739313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.832275 (E_RNA) where: Base-Base interactions energy: -510.053 where: short stacking energy: -203.282 Base-Backbone interact. energy: -1.234 local terms energy: -255.545383 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -61.687 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -47.964 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: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1140.742241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.742241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.807820 (E_RNA) where: Base-Base interactions energy: -783.645 where: short stacking energy: -340.527 Base-Backbone interact. energy: -0.738 local terms energy: -357.424749 where: bonds (distance) C4'-P energy: -72.020 bonds (distance) P-C4' energy: -65.397 flat angles C4'-P-C4' energy: -74.787 flat angles P-C4'-P energy: -53.693 tors. eta vs tors. theta energy: -91.527 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: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1043.148661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.148661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.287321 (E_RNA) where: Base-Base interactions energy: -713.865 where: short stacking energy: -330.316 Base-Backbone interact. energy: -1.915 local terms energy: -328.507211 where: bonds (distance) C4'-P energy: -56.696 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -69.237 flat angles P-C4'-P energy: -50.980 tors. eta vs tors. theta energy: -99.684 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: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1027.253017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.253017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.710919 (E_RNA) where: Base-Base interactions energy: -686.915 where: short stacking energy: -314.603 Base-Backbone interact. energy: -1.040 local terms energy: -340.756145 where: bonds (distance) C4'-P energy: -68.375 bonds (distance) P-C4' energy: -58.832 flat angles C4'-P-C4' energy: -70.228 flat angles P-C4'-P energy: -56.095 tors. eta vs tors. theta energy: -87.226 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: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1013.686723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.686723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.122606 (E_RNA) where: Base-Base interactions energy: -681.349 where: short stacking energy: -291.070 Base-Backbone interact. energy: 0.726 local terms energy: -333.499259 where: bonds (distance) C4'-P energy: -69.194 bonds (distance) P-C4' energy: -61.282 flat angles C4'-P-C4' energy: -69.649 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -95.901 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: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -945.516868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.516868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.271656 (E_RNA) where: Base-Base interactions energy: -638.455 where: short stacking energy: -285.500 Base-Backbone interact. energy: -2.324 local terms energy: -305.492381 where: bonds (distance) C4'-P energy: -53.214 bonds (distance) P-C4' energy: -58.580 flat angles C4'-P-C4' energy: -58.295 flat angles P-C4'-P energy: -46.407 tors. eta vs tors. theta energy: -88.996 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: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -901.615635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.615635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.051577 (E_RNA) where: Base-Base interactions energy: -613.974 where: short stacking energy: -254.292 Base-Backbone interact. energy: -1.692 local terms energy: -287.385734 where: bonds (distance) C4'-P energy: -61.715 bonds (distance) P-C4' energy: -60.681 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -74.478 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: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -846.174962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.174962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.732884 (E_RNA) where: Base-Base interactions energy: -558.620 where: short stacking energy: -238.435 Base-Backbone interact. energy: -1.373 local terms energy: -288.739728 where: bonds (distance) C4'-P energy: -59.413 bonds (distance) P-C4' energy: -62.695 flat angles C4'-P-C4' energy: -63.665 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -63.399 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: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -817.389166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.389166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.612943 (E_RNA) where: Base-Base interactions energy: -552.806 where: short stacking energy: -242.691 Base-Backbone interact. energy: -1.745 local terms energy: -264.062818 where: bonds (distance) C4'-P energy: -64.064 bonds (distance) P-C4' energy: -68.125 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -58.481 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: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -846.169571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.169571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.351376 (E_RNA) where: Base-Base interactions energy: -573.875 where: short stacking energy: -240.621 Base-Backbone interact. energy: -1.458 local terms energy: -272.018200 where: bonds (distance) C4'-P energy: -59.302 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -64.375 flat angles P-C4'-P energy: -43.202 tors. eta vs tors. theta energy: -58.639 Dist. restrs. and SS energy: 1.182 (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: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -764.679529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.679529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.568880 (E_RNA) where: Base-Base interactions energy: -532.075 where: short stacking energy: -226.187 Base-Backbone interact. energy: -0.331 local terms energy: -233.162384 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -63.401 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: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1121.376469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.376469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.733843 (E_RNA) where: Base-Base interactions energy: -770.535 where: short stacking energy: -320.918 Base-Backbone interact. energy: -0.821 local terms energy: -350.378473 where: bonds (distance) C4'-P energy: -61.127 bonds (distance) P-C4' energy: -73.076 flat angles C4'-P-C4' energy: -69.463 flat angles P-C4'-P energy: -55.199 tors. eta vs tors. theta energy: -91.513 Dist. restrs. and SS energy: 0.357 (S_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: 467 Temperature: 0.950000 Total energy: -1038.456425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.456425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.984384 (E_RNA) where: Base-Base interactions energy: -693.822 where: short stacking energy: -320.297 Base-Backbone interact. energy: -0.970 local terms energy: -344.192334 where: bonds (distance) C4'-P energy: -64.280 bonds (distance) P-C4' energy: -66.798 flat angles C4'-P-C4' energy: -76.089 flat angles P-C4'-P energy: -47.530 tors. eta vs tors. theta energy: -89.496 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: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1023.458695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.458695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.567593 (E_RNA) where: Base-Base interactions energy: -693.184 where: short stacking energy: -294.880 Base-Backbone interact. energy: -0.864 local terms energy: -330.520083 where: bonds (distance) C4'-P energy: -66.479 bonds (distance) P-C4' energy: -66.381 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -48.810 tors. eta vs tors. theta energy: -90.649 Dist. restrs. and SS energy: 1.109 (S_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: 467 Temperature: 1.050000 Total energy: -984.364255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.364255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.094038 (E_RNA) where: Base-Base interactions energy: -679.148 where: short stacking energy: -282.166 Base-Backbone interact. energy: -1.104 local terms energy: -304.842830 where: bonds (distance) C4'-P energy: -54.155 bonds (distance) P-C4' energy: -53.838 flat angles C4'-P-C4' energy: -74.090 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -82.369 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: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -944.520307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.520307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.719415 (E_RNA) where: Base-Base interactions energy: -651.440 where: short stacking energy: -269.708 Base-Backbone interact. energy: -1.258 local terms energy: -293.021575 where: bonds (distance) C4'-P energy: -55.833 bonds (distance) P-C4' energy: -62.226 flat angles C4'-P-C4' energy: -58.557 flat angles P-C4'-P energy: -44.024 tors. eta vs tors. theta energy: -72.381 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: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -874.983333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.983333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.905068 (E_RNA) where: Base-Base interactions energy: -595.128 where: short stacking energy: -256.494 Base-Backbone interact. energy: -2.299 local terms energy: -282.478168 where: bonds (distance) C4'-P energy: -59.124 bonds (distance) P-C4' energy: -62.169 flat angles C4'-P-C4' energy: -59.942 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -68.215 Dist. restrs. and SS energy: 4.922 (S_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: 467 Temperature: 1.200000 Total energy: -859.416147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.416147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.743510 (E_RNA) where: Base-Base interactions energy: -565.437 where: short stacking energy: -241.864 Base-Backbone interact. energy: -1.711 local terms energy: -293.595230 where: bonds (distance) C4'-P energy: -63.986 bonds (distance) P-C4' energy: -63.331 flat angles C4'-P-C4' energy: -57.663 flat angles P-C4'-P energy: -44.068 tors. eta vs tors. theta energy: -64.547 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: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -822.062428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.062428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.646917 (E_RNA) where: Base-Base interactions energy: -565.780 where: short stacking energy: -238.974 Base-Backbone interact. energy: -1.311 local terms energy: -256.555197 where: bonds (distance) C4'-P energy: -59.395 bonds (distance) P-C4' energy: -60.104 flat angles C4'-P-C4' energy: -57.940 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -59.014 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: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -806.410761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.410761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.031088 (E_RNA) where: Base-Base interactions energy: -547.653 where: short stacking energy: -225.292 Base-Backbone interact. energy: -0.367 local terms energy: -259.010360 where: bonds (distance) C4'-P energy: -60.340 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -40.261 tors. eta vs tors. theta energy: -51.529 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: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -780.609969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.609969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.930222 (E_RNA) where: Base-Base interactions energy: -519.813 where: short stacking energy: -237.473 Base-Backbone interact. energy: 0.933 local terms energy: -266.050599 where: bonds (distance) C4'-P energy: -50.198 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -55.920 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -75.586 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: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1107.959032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.959032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.888136 (E_RNA) where: Base-Base interactions energy: -760.335 where: short stacking energy: -325.501 Base-Backbone interact. energy: -0.720 local terms energy: -347.832650 where: bonds (distance) C4'-P energy: -57.664 bonds (distance) P-C4' energy: -69.313 flat angles C4'-P-C4' energy: -77.586 flat angles P-C4'-P energy: -50.032 tors. eta vs tors. theta energy: -93.238 Dist. restrs. and SS energy: 0.929 (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: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1070.376108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.376108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.673218 (E_RNA) where: Base-Base interactions energy: -732.513 where: short stacking energy: -314.437 Base-Backbone interact. energy: -1.611 local terms energy: -336.549343 where: bonds (distance) C4'-P energy: -57.725 bonds (distance) P-C4' energy: -69.516 flat angles C4'-P-C4' energy: -68.538 flat angles P-C4'-P energy: -45.345 tors. eta vs tors. theta energy: -95.424 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: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1027.865900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.865900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.623827 (E_RNA) where: Base-Base interactions energy: -698.940 where: short stacking energy: -289.047 Base-Backbone interact. energy: -2.590 local terms energy: -327.093792 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -69.727 flat angles C4'-P-C4' energy: -69.376 flat angles P-C4'-P energy: -48.482 tors. eta vs tors. theta energy: -87.478 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: 468 Temperature: 1.050000 Total energy: -998.589243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.589243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.634730 (E_RNA) where: Base-Base interactions energy: -676.934 where: short stacking energy: -306.430 Base-Backbone interact. energy: 3.823 local terms energy: -326.523824 where: bonds (distance) C4'-P energy: -56.187 bonds (distance) P-C4' energy: -64.200 flat angles C4'-P-C4' energy: -78.951 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -92.013 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: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -946.183829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.183829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.261096 (E_RNA) where: Base-Base interactions energy: -622.566 where: short stacking energy: -279.218 Base-Backbone interact. energy: -1.966 local terms energy: -322.728596 where: bonds (distance) C4'-P energy: -60.848 bonds (distance) P-C4' energy: -60.572 flat angles C4'-P-C4' energy: -69.773 flat angles P-C4'-P energy: -47.614 tors. eta vs tors. theta energy: -83.921 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: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -860.170257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.170257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.346344 (E_RNA) where: Base-Base interactions energy: -575.377 where: short stacking energy: -234.558 Base-Backbone interact. energy: -0.793 local terms energy: -286.176833 where: bonds (distance) C4'-P energy: -61.465 bonds (distance) P-C4' energy: -56.064 flat angles C4'-P-C4' energy: -63.430 flat angles P-C4'-P energy: -45.539 tors. eta vs tors. theta energy: -59.679 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: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -862.416634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.416634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.276866 (E_RNA) where: Base-Base interactions energy: -586.949 where: short stacking energy: -236.854 Base-Backbone interact. energy: 0.643 local terms energy: -276.970386 where: bonds (distance) C4'-P energy: -56.834 bonds (distance) P-C4' energy: -60.069 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -67.740 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: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -842.090733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.090733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.729244 (E_RNA) where: Base-Base interactions energy: -589.221 where: short stacking energy: -236.770 Base-Backbone interact. energy: 0.202 local terms energy: -254.709724 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -54.757 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -61.210 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: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -780.891932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.891932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.249136 (E_RNA) where: Base-Base interactions energy: -528.887 where: short stacking energy: -214.851 Base-Backbone interact. energy: -0.582 local terms energy: -253.779390 where: bonds (distance) C4'-P energy: -50.542 bonds (distance) P-C4' energy: -58.048 flat angles C4'-P-C4' energy: -64.741 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -43.719 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: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -789.063036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.063036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.804095 (E_RNA) where: Base-Base interactions energy: -539.410 where: short stacking energy: -232.833 Base-Backbone interact. energy: 1.247 local terms energy: -251.640641 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -62.268 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -53.114 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: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1128.929929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.929929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.586526 (E_RNA) where: Base-Base interactions energy: -794.271 where: short stacking energy: -324.722 Base-Backbone interact. energy: 1.176 local terms energy: -336.491532 where: bonds (distance) C4'-P energy: -71.215 bonds (distance) P-C4' energy: -56.203 flat angles C4'-P-C4' energy: -67.623 flat angles P-C4'-P energy: -48.283 tors. eta vs tors. theta energy: -93.167 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: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1111.964763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.964763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.549213 (E_RNA) where: Base-Base interactions energy: -735.665 where: short stacking energy: -337.039 Base-Backbone interact. energy: -4.641 local terms energy: -372.242288 where: bonds (distance) C4'-P energy: -59.445 bonds (distance) P-C4' energy: -72.771 flat angles C4'-P-C4' energy: -81.169 flat angles P-C4'-P energy: -58.500 tors. eta vs tors. theta energy: -100.357 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: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1030.007182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.007182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.112713 (E_RNA) where: Base-Base interactions energy: -717.248 where: short stacking energy: -297.853 Base-Backbone interact. energy: -1.367 local terms energy: -312.497711 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -59.832 flat angles C4'-P-C4' energy: -66.785 flat angles P-C4'-P energy: -41.098 tors. eta vs tors. theta energy: -91.813 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: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -983.130979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.130979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.932476 (E_RNA) where: Base-Base interactions energy: -679.582 where: short stacking energy: -288.540 Base-Backbone interact. energy: -2.666 local terms energy: -301.684623 where: bonds (distance) C4'-P energy: -58.122 bonds (distance) P-C4' energy: -61.624 flat angles C4'-P-C4' energy: -71.393 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -76.787 Dist. restrs. and SS energy: 0.801 (S_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: 469 Temperature: 1.100000 Total energy: -978.398104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.398104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.487393 (E_RNA) where: Base-Base interactions energy: -668.298 where: short stacking energy: -297.882 Base-Backbone interact. energy: 0.798 local terms energy: -311.987412 where: bonds (distance) C4'-P energy: -66.450 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -71.724 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -84.635 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: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -885.559213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.559213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.165574 (E_RNA) where: Base-Base interactions energy: -610.491 where: short stacking energy: -275.098 Base-Backbone interact. energy: -1.742 local terms energy: -273.932611 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -55.024 flat angles C4'-P-C4' energy: -60.164 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -70.670 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: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -840.741398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.741398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.249723 (E_RNA) where: Base-Base interactions energy: -570.373 where: short stacking energy: -236.903 Base-Backbone interact. energy: -1.053 local terms energy: -269.823937 where: bonds (distance) C4'-P energy: -56.488 bonds (distance) P-C4' energy: -62.463 flat angles C4'-P-C4' energy: -62.143 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -59.523 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: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -807.284753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.284753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.769229 (E_RNA) where: Base-Base interactions energy: -561.170 where: short stacking energy: -246.024 Base-Backbone interact. energy: -2.277 local terms energy: -244.321414 where: bonds (distance) C4'-P energy: -54.178 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -57.822 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -56.148 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: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -792.665262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.665262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.121689 (E_RNA) where: Base-Base interactions energy: -545.437 where: short stacking energy: -221.896 Base-Backbone interact. energy: -1.182 local terms energy: -248.503122 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -63.841 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -50.267 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: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -753.893105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.893105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.792873 (E_RNA) where: Base-Base interactions energy: -528.361 where: short stacking energy: -227.730 Base-Backbone interact. energy: -0.582 local terms energy: -225.850633 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -51.788 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -54.618 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: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1130.784912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.784912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.259945 (E_RNA) where: Base-Base interactions energy: -777.114 where: short stacking energy: -331.164 Base-Backbone interact. energy: -1.782 local terms energy: -352.364153 where: bonds (distance) C4'-P energy: -65.715 bonds (distance) P-C4' energy: -68.012 flat angles C4'-P-C4' energy: -73.997 flat angles P-C4'-P energy: -50.391 tors. eta vs tors. theta energy: -94.248 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: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1083.233711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.233711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.130779 (E_RNA) where: Base-Base interactions energy: -725.890 where: short stacking energy: -323.829 Base-Backbone interact. energy: -0.827 local terms energy: -357.414111 where: bonds (distance) C4'-P energy: -60.044 bonds (distance) P-C4' energy: -66.883 flat angles C4'-P-C4' energy: -73.530 flat angles P-C4'-P energy: -57.271 tors. eta vs tors. theta energy: -99.686 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: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1006.681258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.681258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.636881 (E_RNA) where: Base-Base interactions energy: -688.826 where: short stacking energy: -300.616 Base-Backbone interact. energy: -0.090 local terms energy: -318.720172 where: bonds (distance) C4'-P energy: -54.911 bonds (distance) P-C4' energy: -67.424 flat angles C4'-P-C4' energy: -65.804 flat angles P-C4'-P energy: -44.394 tors. eta vs tors. theta energy: -86.187 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: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1005.268974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.268974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.876380 (E_RNA) where: Base-Base interactions energy: -704.793 where: short stacking energy: -293.555 Base-Backbone interact. energy: -0.869 local terms energy: -300.214477 where: bonds (distance) C4'-P energy: -53.371 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -67.660 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -86.008 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: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -984.522261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.522261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.538833 (E_RNA) where: Base-Base interactions energy: -684.006 where: short stacking energy: -290.244 Base-Backbone interact. energy: 3.056 local terms energy: -304.588521 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -63.061 flat angles C4'-P-C4' energy: -67.929 flat angles P-C4'-P energy: -48.045 tors. eta vs tors. theta energy: -74.421 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: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -883.385663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.385663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.743309 (E_RNA) where: Base-Base interactions energy: -607.662 where: short stacking energy: -260.728 Base-Backbone interact. energy: 0.653 local terms energy: -278.734448 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -58.953 flat angles C4'-P-C4' energy: -60.437 flat angles P-C4'-P energy: -44.421 tors. eta vs tors. theta energy: -72.961 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: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -834.037007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.037007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.755390 (E_RNA) where: Base-Base interactions energy: -581.109 where: short stacking energy: -262.292 Base-Backbone interact. energy: -1.306 local terms energy: -253.341026 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -59.824 flat angles C4'-P-C4' energy: -58.765 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -66.520 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: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -847.352051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.352051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.736875 (E_RNA) where: Base-Base interactions energy: -563.486 where: short stacking energy: -246.057 Base-Backbone interact. energy: -1.233 local terms energy: -284.017533 where: bonds (distance) C4'-P energy: -59.189 bonds (distance) P-C4' energy: -60.926 flat angles C4'-P-C4' energy: -63.534 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -62.882 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: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -807.249523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.249523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.703201 (E_RNA) where: Base-Base interactions energy: -557.243 where: short stacking energy: -233.922 Base-Backbone interact. energy: 1.246 local terms energy: -252.706522 where: bonds (distance) C4'-P energy: -47.902 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -60.711 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -71.275 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -770.674965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.674965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.475951 (E_RNA) where: Base-Base interactions energy: -527.731 where: short stacking energy: -227.882 Base-Backbone interact. energy: -0.201 local terms energy: -243.543393 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -55.389 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -60.089 Dist. restrs. and SS energy: 0.801 (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: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1134.121763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.121763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.119916 (E_RNA) where: Base-Base interactions energy: -781.157 where: short stacking energy: -337.312 Base-Backbone interact. energy: 0.384 local terms energy: -354.347325 where: bonds (distance) C4'-P energy: -62.553 bonds (distance) P-C4' energy: -70.868 flat angles C4'-P-C4' energy: -75.078 flat angles P-C4'-P energy: -47.948 tors. eta vs tors. theta energy: -97.900 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: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1070.460979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.460979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.749710 (E_RNA) where: Base-Base interactions energy: -720.171 where: short stacking energy: -328.955 Base-Backbone interact. energy: -0.721 local terms energy: -350.857323 where: bonds (distance) C4'-P energy: -64.901 bonds (distance) P-C4' energy: -65.962 flat angles C4'-P-C4' energy: -69.094 flat angles P-C4'-P energy: -51.972 tors. eta vs tors. theta energy: -98.928 Dist. restrs. and SS energy: 1.289 (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: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1017.504169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.504169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.956926 (E_RNA) where: Base-Base interactions energy: -689.018 where: short stacking energy: -297.331 Base-Backbone interact. energy: -1.579 local terms energy: -327.360743 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -62.819 flat angles C4'-P-C4' energy: -75.077 flat angles P-C4'-P energy: -49.763 tors. eta vs tors. theta energy: -86.267 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: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1031.044410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.044410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.528236 (E_RNA) where: Base-Base interactions energy: -710.261 where: short stacking energy: -293.156 Base-Backbone interact. energy: -0.642 local terms energy: -320.624655 where: bonds (distance) C4'-P energy: -54.265 bonds (distance) P-C4' energy: -64.701 flat angles C4'-P-C4' energy: -66.455 flat angles P-C4'-P energy: -47.082 tors. eta vs tors. theta energy: -88.123 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: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -933.329254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.329254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.657165 (E_RNA) where: Base-Base interactions energy: -643.745 where: short stacking energy: -283.960 Base-Backbone interact. energy: -0.736 local terms energy: -289.176157 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -55.973 flat angles C4'-P-C4' energy: -60.086 flat angles P-C4'-P energy: -47.897 tors. eta vs tors. theta energy: -73.159 Dist. restrs. and SS energy: 0.328 (S_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: 471 Temperature: 1.150000 Total energy: -891.493901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.493901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.905603 (E_RNA) where: Base-Base interactions energy: -607.084 where: short stacking energy: -284.272 Base-Backbone interact. energy: 0.706 local terms energy: -286.527663 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -56.136 flat angles C4'-P-C4' energy: -62.678 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -73.492 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: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -859.194654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.194654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.121768 (E_RNA) where: Base-Base interactions energy: -582.085 where: short stacking energy: -244.774 Base-Backbone interact. energy: -1.495 local terms energy: -276.541914 where: bonds (distance) C4'-P energy: -54.547 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -62.072 flat angles P-C4'-P energy: -38.536 tors. eta vs tors. theta energy: -68.656 Dist. restrs. and SS energy: 0.927 (S_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: 471 Temperature: 1.250000 Total energy: -809.018591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.018591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.496444 (E_RNA) where: Base-Base interactions energy: -539.697 where: short stacking energy: -241.634 Base-Backbone interact. energy: 2.253 local terms energy: -273.053059 where: bonds (distance) C4'-P energy: -64.808 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -55.935 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -61.003 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: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -759.530599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.530599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.815108 (E_RNA) where: Base-Base interactions energy: -509.951 where: short stacking energy: -221.618 Base-Backbone interact. energy: -0.452 local terms energy: -250.412214 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -60.673 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -46.110 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: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -761.510893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.510893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.859949 (E_RNA) where: Base-Base interactions energy: -516.390 where: short stacking energy: -221.444 Base-Backbone interact. energy: -0.310 local terms energy: -246.159468 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -53.661 flat angles C4'-P-C4' energy: -57.512 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -57.540 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: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1124.724776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.724776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.560915 (E_RNA) where: Base-Base interactions energy: -781.432 where: short stacking energy: -328.189 Base-Backbone interact. energy: -1.589 local terms energy: -342.539981 where: bonds (distance) C4'-P energy: -68.567 bonds (distance) P-C4' energy: -63.678 flat angles C4'-P-C4' energy: -73.102 flat angles P-C4'-P energy: -49.480 tors. eta vs tors. theta energy: -87.713 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: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1084.795296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.795296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.065220 (E_RNA) where: Base-Base interactions energy: -733.121 where: short stacking energy: -333.497 Base-Backbone interact. energy: -1.525 local terms energy: -351.418841 where: bonds (distance) C4'-P energy: -59.018 bonds (distance) P-C4' energy: -62.661 flat angles C4'-P-C4' energy: -75.383 flat angles P-C4'-P energy: -49.750 tors. eta vs tors. theta energy: -104.607 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: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1087.196147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.196147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.961100 (E_RNA) where: Base-Base interactions energy: -741.324 where: short stacking energy: -324.888 Base-Backbone interact. energy: -1.629 local terms energy: -345.007585 where: bonds (distance) C4'-P energy: -58.665 bonds (distance) P-C4' energy: -59.936 flat angles C4'-P-C4' energy: -71.425 flat angles P-C4'-P energy: -57.714 tors. eta vs tors. theta energy: -97.268 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: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -979.858409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.858409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.794631 (E_RNA) where: Base-Base interactions energy: -666.733 where: short stacking energy: -297.304 Base-Backbone interact. energy: -1.207 local terms energy: -312.855147 where: bonds (distance) C4'-P energy: -60.771 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -70.209 flat angles P-C4'-P energy: -44.863 tors. eta vs tors. theta energy: -86.243 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: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -922.309582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.309582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.522490 (E_RNA) where: Base-Base interactions energy: -634.463 where: short stacking energy: -274.103 Base-Backbone interact. energy: -1.070 local terms energy: -287.989197 where: bonds (distance) C4'-P energy: -55.246 bonds (distance) P-C4' energy: -60.996 flat angles C4'-P-C4' energy: -62.802 flat angles P-C4'-P energy: -41.218 tors. eta vs tors. theta energy: -67.726 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: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -857.363085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.363085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.383594 (E_RNA) where: Base-Base interactions energy: -563.583 where: short stacking energy: -258.715 Base-Backbone interact. energy: -0.389 local terms energy: -294.411550 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -67.718 flat angles C4'-P-C4' energy: -62.854 flat angles P-C4'-P energy: -44.965 tors. eta vs tors. theta energy: -65.810 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: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -862.291220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.291220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.120514 (E_RNA) where: Base-Base interactions energy: -568.033 where: short stacking energy: -238.078 Base-Backbone interact. energy: -2.279 local terms energy: -292.808442 where: bonds (distance) C4'-P energy: -57.312 bonds (distance) P-C4' energy: -61.944 flat angles C4'-P-C4' energy: -59.266 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -72.392 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: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -814.344978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.344978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.271245 (E_RNA) where: Base-Base interactions energy: -548.445 where: short stacking energy: -237.784 Base-Backbone interact. energy: 2.540 local terms energy: -269.366821 where: bonds (distance) C4'-P energy: -53.134 bonds (distance) P-C4' energy: -61.540 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -63.328 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: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -773.004287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.004287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.645896 (E_RNA) where: Base-Base interactions energy: -549.424 where: short stacking energy: -234.712 Base-Backbone interact. energy: -0.957 local terms energy: -223.264806 where: bonds (distance) C4'-P energy: -56.070 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -46.298 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: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -773.290422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.290422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.109751 (E_RNA) where: Base-Base interactions energy: -522.098 where: short stacking energy: -215.678 Base-Backbone interact. energy: -0.678 local terms energy: -256.333751 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -56.234 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -59.845 Dist. restrs. and SS energy: 5.819 (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: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1112.864717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.864717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.924278 (E_RNA) where: Base-Base interactions energy: -762.443 where: short stacking energy: -335.828 Base-Backbone interact. energy: -0.028 local terms energy: -351.453507 where: bonds (distance) C4'-P energy: -63.371 bonds (distance) P-C4' energy: -73.094 flat angles C4'-P-C4' energy: -63.852 flat angles P-C4'-P energy: -52.918 tors. eta vs tors. theta energy: -98.219 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: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1115.899429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.899429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.519023 (E_RNA) where: Base-Base interactions energy: -767.564 where: short stacking energy: -327.305 Base-Backbone interact. energy: -0.571 local terms energy: -348.384364 where: bonds (distance) C4'-P energy: -58.093 bonds (distance) P-C4' energy: -69.438 flat angles C4'-P-C4' energy: -65.905 flat angles P-C4'-P energy: -56.704 tors. eta vs tors. theta energy: -98.244 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: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1024.245485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.245485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.984337 (E_RNA) where: Base-Base interactions energy: -695.685 where: short stacking energy: -314.761 Base-Backbone interact. energy: -0.637 local terms energy: -328.662489 where: bonds (distance) C4'-P energy: -58.078 bonds (distance) P-C4' energy: -65.791 flat angles C4'-P-C4' energy: -71.889 flat angles P-C4'-P energy: -41.933 tors. eta vs tors. theta energy: -90.972 Dist. restrs. and SS energy: 0.739 (S_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: 473 Temperature: 1.050000 Total energy: -949.748553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.748553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.333481 (E_RNA) where: Base-Base interactions energy: -626.724 where: short stacking energy: -264.894 Base-Backbone interact. energy: -1.638 local terms energy: -321.971614 where: bonds (distance) C4'-P energy: -64.785 bonds (distance) P-C4' energy: -72.692 flat angles C4'-P-C4' energy: -65.489 flat angles P-C4'-P energy: -47.073 tors. eta vs tors. theta energy: -71.933 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: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -937.598198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.598198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.851050 (E_RNA) where: Base-Base interactions energy: -626.276 where: short stacking energy: -253.585 Base-Backbone interact. energy: -1.038 local terms energy: -310.537557 where: bonds (distance) C4'-P energy: -58.883 bonds (distance) P-C4' energy: -59.239 flat angles C4'-P-C4' energy: -64.152 flat angles P-C4'-P energy: -48.248 tors. eta vs tors. theta energy: -80.016 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -890.238922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.238922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.021560 (E_RNA) where: Base-Base interactions energy: -577.644 where: short stacking energy: -248.971 Base-Backbone interact. energy: -1.179 local terms energy: -312.199320 where: bonds (distance) C4'-P energy: -61.035 bonds (distance) P-C4' energy: -62.951 flat angles C4'-P-C4' energy: -62.959 flat angles P-C4'-P energy: -51.566 tors. eta vs tors. theta energy: -73.688 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: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -836.387841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.387841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.304788 (E_RNA) where: Base-Base interactions energy: -567.605 where: short stacking energy: -233.367 Base-Backbone interact. energy: 1.961 local terms energy: -271.660638 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -58.682 flat angles P-C4'-P energy: -44.194 tors. eta vs tors. theta energy: -73.075 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: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -822.452223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.452223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.157460 (E_RNA) where: Base-Base interactions energy: -545.166 where: short stacking energy: -231.891 Base-Backbone interact. energy: 5.097 local terms energy: -283.088176 where: bonds (distance) C4'-P energy: -61.946 bonds (distance) P-C4' energy: -53.717 flat angles C4'-P-C4' energy: -60.470 flat angles P-C4'-P energy: -44.618 tors. eta vs tors. theta energy: -62.337 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: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -760.587587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.587587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.354103 (E_RNA) where: Base-Base interactions energy: -516.801 where: short stacking energy: -218.396 Base-Backbone interact. energy: -1.229 local terms energy: -244.324343 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -60.282 flat angles P-C4'-P energy: -37.606 tors. eta vs tors. theta energy: -57.409 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: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -764.566152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.566152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.350374 (E_RNA) where: Base-Base interactions energy: -507.294 where: short stacking energy: -208.791 Base-Backbone interact. energy: 0.426 local terms energy: -258.482774 where: bonds (distance) C4'-P energy: -53.274 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -57.084 flat angles P-C4'-P energy: -43.237 tors. eta vs tors. theta energy: -51.655 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: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1120.041511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.041511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.739726 (E_RNA) where: Base-Base interactions energy: -764.757 where: short stacking energy: -333.930 Base-Backbone interact. energy: -0.758 local terms energy: -355.225448 where: bonds (distance) C4'-P energy: -68.619 bonds (distance) P-C4' energy: -64.616 flat angles C4'-P-C4' energy: -74.566 flat angles P-C4'-P energy: -47.738 tors. eta vs tors. theta energy: -99.687 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: 474 Temperature: 0.950000 Total energy: -1075.685526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.685526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.421861 (E_RNA) where: Base-Base interactions energy: -730.276 where: short stacking energy: -319.215 Base-Backbone interact. energy: -1.804 local terms energy: -344.341076 where: bonds (distance) C4'-P energy: -69.564 bonds (distance) P-C4' energy: -59.651 flat angles C4'-P-C4' energy: -72.053 flat angles P-C4'-P energy: -49.751 tors. eta vs tors. theta energy: -93.322 Dist. restrs. and SS energy: 0.736 (S_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: 474 Temperature: 1.000000 Total energy: -1011.721883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.721883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.821309 (E_RNA) where: Base-Base interactions energy: -679.042 where: short stacking energy: -314.791 Base-Backbone interact. energy: -0.982 local terms energy: -332.797991 where: bonds (distance) C4'-P energy: -63.748 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -71.998 flat angles P-C4'-P energy: -46.497 tors. eta vs tors. theta energy: -100.375 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: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -975.605821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.605821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.494789 (E_RNA) where: Base-Base interactions energy: -644.610 where: short stacking energy: -287.858 Base-Backbone interact. energy: -0.677 local terms energy: -331.207678 where: bonds (distance) C4'-P energy: -67.856 bonds (distance) P-C4' energy: -59.551 flat angles C4'-P-C4' energy: -71.652 flat angles P-C4'-P energy: -49.439 tors. eta vs tors. theta energy: -82.710 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: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -930.914462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.914462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.509373 (E_RNA) where: Base-Base interactions energy: -641.826 where: short stacking energy: -280.063 Base-Backbone interact. energy: -0.350 local terms energy: -289.333312 where: bonds (distance) C4'-P energy: -55.444 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -67.370 flat angles P-C4'-P energy: -46.662 tors. eta vs tors. theta energy: -79.115 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: 474 Temperature: 1.150000 Total energy: -840.346410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.346410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.821551 (E_RNA) where: Base-Base interactions energy: -570.245 where: short stacking energy: -261.157 Base-Backbone interact. energy: -1.490 local terms energy: -269.086293 where: bonds (distance) C4'-P energy: -61.652 bonds (distance) P-C4' energy: -66.724 flat angles C4'-P-C4' energy: -59.505 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -57.341 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: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -815.242690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.242690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.320038 (E_RNA) where: Base-Base interactions energy: -539.078 where: short stacking energy: -214.543 Base-Backbone interact. energy: -0.105 local terms energy: -278.136798 where: bonds (distance) C4'-P energy: -54.163 bonds (distance) P-C4' energy: -63.214 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -44.655 tors. eta vs tors. theta energy: -57.235 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: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -839.633161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.633161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.250149 (E_RNA) where: Base-Base interactions energy: -573.724 where: short stacking energy: -245.085 Base-Backbone interact. energy: -1.058 local terms energy: -265.467726 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -61.039 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -69.249 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: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -808.449802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.449802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.389952 (E_RNA) where: Base-Base interactions energy: -538.329 where: short stacking energy: -211.567 Base-Backbone interact. energy: -0.566 local terms energy: -270.495107 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -60.946 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -44.606 tors. eta vs tors. theta energy: -60.716 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: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -765.477482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.477482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.845534 (E_RNA) where: Base-Base interactions energy: -519.584 where: short stacking energy: -220.731 Base-Backbone interact. energy: 0.011 local terms energy: -248.272560 where: bonds (distance) C4'-P energy: -47.701 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -55.953 Dist. restrs. and SS energy: 2.368 (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: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1136.631208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.631208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.006951 (E_RNA) where: Base-Base interactions energy: -778.681 where: short stacking energy: -339.790 Base-Backbone interact. energy: -0.336 local terms energy: -358.989725 where: bonds (distance) C4'-P energy: -65.813 bonds (distance) P-C4' energy: -66.563 flat angles C4'-P-C4' energy: -77.907 flat angles P-C4'-P energy: -53.336 tors. eta vs tors. theta energy: -95.371 Dist. restrs. and SS energy: 1.376 (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: 475 Temperature: 0.950000 Total energy: -1100.814379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.814379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.589035 (E_RNA) where: Base-Base interactions energy: -746.661 where: short stacking energy: -319.695 Base-Backbone interact. energy: -1.398 local terms energy: -353.529620 where: bonds (distance) C4'-P energy: -69.437 bonds (distance) P-C4' energy: -61.692 flat angles C4'-P-C4' energy: -80.061 flat angles P-C4'-P energy: -47.839 tors. eta vs tors. theta energy: -94.501 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: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1040.665689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.665689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.424374 (E_RNA) where: Base-Base interactions energy: -696.156 where: short stacking energy: -324.649 Base-Backbone interact. energy: -0.835 local terms energy: -344.434058 where: bonds (distance) C4'-P energy: -56.622 bonds (distance) P-C4' energy: -58.491 flat angles C4'-P-C4' energy: -79.421 flat angles P-C4'-P energy: -54.719 tors. eta vs tors. theta energy: -95.181 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: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -979.406252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.406252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.489566 (E_RNA) where: Base-Base interactions energy: -671.425 where: short stacking energy: -302.877 Base-Backbone interact. energy: -0.452 local terms energy: -309.612341 where: bonds (distance) C4'-P energy: -52.542 bonds (distance) P-C4' energy: -62.061 flat angles C4'-P-C4' energy: -66.594 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -87.330 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: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -948.579461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.579461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.027293 (E_RNA) where: Base-Base interactions energy: -647.833 where: short stacking energy: -294.337 Base-Backbone interact. energy: -2.043 local terms energy: -299.151651 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -55.736 flat angles C4'-P-C4' energy: -66.096 flat angles P-C4'-P energy: -49.334 tors. eta vs tors. theta energy: -80.802 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: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -862.673399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.673399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.052950 (E_RNA) where: Base-Base interactions energy: -582.834 where: short stacking energy: -243.497 Base-Backbone interact. energy: -0.519 local terms energy: -279.700355 where: bonds (distance) C4'-P energy: -66.347 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -61.918 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -63.380 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: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -831.691210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.691210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.646185 (E_RNA) where: Base-Base interactions energy: -541.407 where: short stacking energy: -220.057 Base-Backbone interact. energy: -0.873 local terms energy: -290.366627 where: bonds (distance) C4'-P energy: -64.643 bonds (distance) P-C4' energy: -62.740 flat angles C4'-P-C4' energy: -61.206 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -63.465 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: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -827.675264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.675264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.334915 (E_RNA) where: Base-Base interactions energy: -564.601 where: short stacking energy: -236.412 Base-Backbone interact. energy: -1.882 local terms energy: -262.851642 where: bonds (distance) C4'-P energy: -49.953 bonds (distance) P-C4' energy: -55.434 flat angles C4'-P-C4' energy: -58.918 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -60.579 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: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -793.385944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.385944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.442944 (E_RNA) where: Base-Base interactions energy: -519.408 where: short stacking energy: -202.658 Base-Backbone interact. energy: -0.800 local terms energy: -276.235198 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -65.147 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -46.108 tors. eta vs tors. theta energy: -58.531 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -760.360068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.360068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.385134 (E_RNA) where: Base-Base interactions energy: -517.887 where: short stacking energy: -224.829 Base-Backbone interact. energy: -1.655 local terms energy: -242.843617 where: bonds (distance) C4'-P energy: -56.429 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -60.173 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1126.936770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.936770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.315777 (E_RNA) where: Base-Base interactions energy: -781.046 where: short stacking energy: -325.771 Base-Backbone interact. energy: 0.099 local terms energy: -346.369284 where: bonds (distance) C4'-P energy: -70.388 bonds (distance) P-C4' energy: -60.912 flat angles C4'-P-C4' energy: -78.058 flat angles P-C4'-P energy: -49.863 tors. eta vs tors. theta energy: -87.149 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: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1059.386759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.386759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.174515 (E_RNA) where: Base-Base interactions energy: -721.844 where: short stacking energy: -303.779 Base-Backbone interact. energy: -1.461 local terms energy: -336.870046 where: bonds (distance) C4'-P energy: -65.751 bonds (distance) P-C4' energy: -58.341 flat angles C4'-P-C4' energy: -70.874 flat angles P-C4'-P energy: -54.665 tors. eta vs tors. theta energy: -87.240 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: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1049.954158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.954158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.602886 (E_RNA) where: Base-Base interactions energy: -720.022 where: short stacking energy: -322.867 Base-Backbone interact. energy: -0.371 local terms energy: -330.209704 where: bonds (distance) C4'-P energy: -65.553 bonds (distance) P-C4' energy: -60.314 flat angles C4'-P-C4' energy: -63.496 flat angles P-C4'-P energy: -48.327 tors. eta vs tors. theta energy: -92.519 Dist. restrs. and SS energy: 0.649 (S_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: 476 Temperature: 1.050000 Total energy: -996.574856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.574856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.958663 (E_RNA) where: Base-Base interactions energy: -691.965 where: short stacking energy: -292.121 Base-Backbone interact. energy: -2.794 local terms energy: -309.199427 where: bonds (distance) C4'-P energy: -49.604 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -69.480 flat angles P-C4'-P energy: -48.356 tors. eta vs tors. theta energy: -88.329 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: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -953.688660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.688660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.290483 (E_RNA) where: Base-Base interactions energy: -658.059 where: short stacking energy: -299.432 Base-Backbone interact. energy: 0.138 local terms energy: -296.370148 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -58.210 flat angles C4'-P-C4' energy: -67.776 flat angles P-C4'-P energy: -44.636 tors. eta vs tors. theta energy: -81.385 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: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -881.893459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.893459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.257390 (E_RNA) where: Base-Base interactions energy: -610.945 where: short stacking energy: -258.275 Base-Backbone interact. energy: -1.721 local terms energy: -269.591048 where: bonds (distance) C4'-P energy: -58.124 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -60.521 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -67.806 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: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -866.521625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.521625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.437597 (E_RNA) where: Base-Base interactions energy: -595.015 where: short stacking energy: -253.567 Base-Backbone interact. energy: -3.075 local terms energy: -270.348128 where: bonds (distance) C4'-P energy: -59.183 bonds (distance) P-C4' energy: -57.907 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -62.905 Dist. restrs. and SS energy: 1.916 (S_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: 476 Temperature: 1.250000 Total energy: -826.563644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.563644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.535411 (E_RNA) where: Base-Base interactions energy: -553.366 where: short stacking energy: -246.734 Base-Backbone interact. energy: -1.182 local terms energy: -273.986696 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -69.579 flat angles P-C4'-P energy: -39.155 tors. eta vs tors. theta energy: -67.326 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -806.071263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.071263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.219430 (E_RNA) where: Base-Base interactions energy: -570.544 where: short stacking energy: -226.901 Base-Backbone interact. energy: -0.909 local terms energy: -237.766373 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -55.770 Dist. restrs. and SS energy: 3.148 (S_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: 476 Temperature: 1.350000 Total energy: -745.644471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.644471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.807598 (E_RNA) where: Base-Base interactions energy: -513.947 where: short stacking energy: -219.852 Base-Backbone interact. energy: -0.779 local terms energy: -234.081256 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -53.135 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1120.940931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.940931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.449056 (E_RNA) where: Base-Base interactions energy: -767.573 where: short stacking energy: -331.110 Base-Backbone interact. energy: 2.106 local terms energy: -355.981664 where: bonds (distance) C4'-P energy: -64.797 bonds (distance) P-C4' energy: -68.023 flat angles C4'-P-C4' energy: -77.537 flat angles P-C4'-P energy: -50.232 tors. eta vs tors. theta energy: -95.394 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: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1077.782553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.782553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.386335 (E_RNA) where: Base-Base interactions energy: -739.670 where: short stacking energy: -311.327 Base-Backbone interact. energy: -1.740 local terms energy: -336.976081 where: bonds (distance) C4'-P energy: -63.960 bonds (distance) P-C4' energy: -59.861 flat angles C4'-P-C4' energy: -72.231 flat angles P-C4'-P energy: -50.199 tors. eta vs tors. theta energy: -90.726 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: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1052.783101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.783101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.238216 (E_RNA) where: Base-Base interactions energy: -730.054 where: short stacking energy: -329.719 Base-Backbone interact. energy: -1.553 local terms energy: -322.631082 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -61.982 flat angles C4'-P-C4' energy: -65.538 flat angles P-C4'-P energy: -52.370 tors. eta vs tors. theta energy: -91.747 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -982.225537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.225537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.565254 (E_RNA) where: Base-Base interactions energy: -679.823 where: short stacking energy: -286.449 Base-Backbone interact. energy: -1.036 local terms energy: -301.706552 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -64.298 flat angles C4'-P-C4' energy: -71.656 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -80.742 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: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -954.587531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.587531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.856499 (E_RNA) where: Base-Base interactions energy: -652.377 where: short stacking energy: -270.970 Base-Backbone interact. energy: -1.170 local terms energy: -304.309986 where: bonds (distance) C4'-P energy: -54.450 bonds (distance) P-C4' energy: -56.955 flat angles C4'-P-C4' energy: -60.357 flat angles P-C4'-P energy: -48.959 tors. eta vs tors. theta energy: -83.589 Dist. restrs. and SS energy: 3.269 (S_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: 477 Temperature: 1.150000 Total energy: -890.478038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.478038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.231050 (E_RNA) where: Base-Base interactions energy: -587.527 where: short stacking energy: -262.609 Base-Backbone interact. energy: -1.769 local terms energy: -301.935058 where: bonds (distance) C4'-P energy: -52.687 bonds (distance) P-C4' energy: -64.449 flat angles C4'-P-C4' energy: -62.875 flat angles P-C4'-P energy: -48.132 tors. eta vs tors. theta energy: -73.792 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: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -860.587251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.587251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.209901 (E_RNA) where: Base-Base interactions energy: -589.680 where: short stacking energy: -231.336 Base-Backbone interact. energy: -0.817 local terms energy: -270.712373 where: bonds (distance) C4'-P energy: -61.986 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -61.460 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -57.631 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: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -797.972030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.972030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.025975 (E_RNA) where: Base-Base interactions energy: -543.425 where: short stacking energy: -231.734 Base-Backbone interact. energy: -0.681 local terms energy: -256.919190 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -57.057 flat angles P-C4'-P energy: -44.694 tors. eta vs tors. theta energy: -58.364 Dist. restrs. and SS energy: 3.054 (S_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: 477 Temperature: 1.300000 Total energy: -760.506029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.506029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.071370 (E_RNA) where: Base-Base interactions energy: -519.476 where: short stacking energy: -196.606 Base-Backbone interact. energy: 0.223 local terms energy: -242.817578 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -68.151 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -50.606 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: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -758.559551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.559551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.334782 (E_RNA) where: Base-Base interactions energy: -508.051 where: short stacking energy: -218.944 Base-Backbone interact. energy: 0.916 local terms energy: -255.199127 where: bonds (distance) C4'-P energy: -50.726 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -60.555 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -50.726 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: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1111.737534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.737534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.541277 (E_RNA) where: Base-Base interactions energy: -770.621 where: short stacking energy: -319.837 Base-Backbone interact. energy: -0.152 local terms energy: -341.768508 where: bonds (distance) C4'-P energy: -64.587 bonds (distance) P-C4' energy: -60.132 flat angles C4'-P-C4' energy: -73.556 flat angles P-C4'-P energy: -45.777 tors. eta vs tors. theta energy: -97.717 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: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1076.425834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.425834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.892889 (E_RNA) where: Base-Base interactions energy: -746.238 where: short stacking energy: -324.680 Base-Backbone interact. energy: -1.209 local terms energy: -329.446282 where: bonds (distance) C4'-P energy: -64.225 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -66.720 flat angles P-C4'-P energy: -49.959 tors. eta vs tors. theta energy: -91.945 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: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1039.217626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.217626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.967664 (E_RNA) where: Base-Base interactions energy: -717.603 where: short stacking energy: -336.647 Base-Backbone interact. energy: -0.481 local terms energy: -321.883427 where: bonds (distance) C4'-P energy: -53.133 bonds (distance) P-C4' energy: -61.243 flat angles C4'-P-C4' energy: -67.663 flat angles P-C4'-P energy: -45.317 tors. eta vs tors. theta energy: -94.527 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: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1013.774282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.774282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.017113 (E_RNA) where: Base-Base interactions energy: -684.711 where: short stacking energy: -298.219 Base-Backbone interact. energy: -0.829 local terms energy: -328.476966 where: bonds (distance) C4'-P energy: -69.637 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -64.370 flat angles P-C4'-P energy: -44.746 tors. eta vs tors. theta energy: -94.911 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -973.493214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.493214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.431125 (E_RNA) where: Base-Base interactions energy: -665.799 where: short stacking energy: -265.116 Base-Backbone interact. energy: 2.008 local terms energy: -313.640439 where: bonds (distance) C4'-P energy: -58.602 bonds (distance) P-C4' energy: -63.861 flat angles C4'-P-C4' energy: -68.158 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -84.851 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: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -905.648988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.648988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.357268 (E_RNA) where: Base-Base interactions energy: -617.476 where: short stacking energy: -267.233 Base-Backbone interact. energy: -2.723 local terms energy: -286.158073 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -60.650 flat angles C4'-P-C4' energy: -57.711 flat angles P-C4'-P energy: -42.245 tors. eta vs tors. theta energy: -79.209 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: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -834.293921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.293921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.880375 (E_RNA) where: Base-Base interactions energy: -579.895 where: short stacking energy: -258.751 Base-Backbone interact. energy: -0.428 local terms energy: -254.557469 where: bonds (distance) C4'-P energy: -60.732 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -56.462 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: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -825.357635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.357635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.894641 (E_RNA) where: Base-Base interactions energy: -564.872 where: short stacking energy: -261.095 Base-Backbone interact. energy: 2.736 local terms energy: -263.758492 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -67.821 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -61.148 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: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -792.059745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.059745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.106112 (E_RNA) where: Base-Base interactions energy: -525.683 where: short stacking energy: -215.968 Base-Backbone interact. energy: -0.117 local terms energy: -267.306864 where: bonds (distance) C4'-P energy: -58.243 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -58.897 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -58.924 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: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -754.099469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.099469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.331624 (E_RNA) where: Base-Base interactions energy: -504.949 where: short stacking energy: -204.043 Base-Backbone interact. energy: -1.236 local terms energy: -250.146841 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -62.649 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -49.023 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: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1123.444899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.444899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.235434 (E_RNA) where: Base-Base interactions energy: -766.716 where: short stacking energy: -332.274 Base-Backbone interact. energy: -1.177 local terms energy: -356.341933 where: bonds (distance) C4'-P energy: -66.403 bonds (distance) P-C4' energy: -70.181 flat angles C4'-P-C4' energy: -76.472 flat angles P-C4'-P energy: -49.634 tors. eta vs tors. theta energy: -93.651 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: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1097.721125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.721125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.205690 (E_RNA) where: Base-Base interactions energy: -748.938 where: short stacking energy: -319.205 Base-Backbone interact. energy: 2.152 local terms energy: -351.419245 where: bonds (distance) C4'-P energy: -57.848 bonds (distance) P-C4' energy: -67.720 flat angles C4'-P-C4' energy: -75.773 flat angles P-C4'-P energy: -58.290 tors. eta vs tors. theta energy: -91.789 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: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1056.922271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.922271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.492338 (E_RNA) where: Base-Base interactions energy: -734.482 where: short stacking energy: -326.132 Base-Backbone interact. energy: -0.808 local terms energy: -323.201807 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -55.710 flat angles C4'-P-C4' energy: -71.191 flat angles P-C4'-P energy: -47.260 tors. eta vs tors. theta energy: -98.796 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -993.214674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.214674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.584790 (E_RNA) where: Base-Base interactions energy: -687.686 where: short stacking energy: -290.098 Base-Backbone interact. energy: -1.164 local terms energy: -304.734754 where: bonds (distance) C4'-P energy: -56.696 bonds (distance) P-C4' energy: -60.552 flat angles C4'-P-C4' energy: -68.759 flat angles P-C4'-P energy: -39.155 tors. eta vs tors. theta energy: -79.573 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: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -947.261134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.261134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.327634 (E_RNA) where: Base-Base interactions energy: -662.340 where: short stacking energy: -280.566 Base-Backbone interact. energy: -0.985 local terms energy: -288.003442 where: bonds (distance) C4'-P energy: -58.777 bonds (distance) P-C4' energy: -58.105 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -72.717 Dist. restrs. and SS energy: 4.066 (S_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: 479 Temperature: 1.150000 Total energy: -897.414534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.414534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.300625 (E_RNA) where: Base-Base interactions energy: -614.891 where: short stacking energy: -247.770 Base-Backbone interact. energy: -0.758 local terms energy: -282.651521 where: bonds (distance) C4'-P energy: -61.468 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -70.665 flat angles P-C4'-P energy: -40.421 tors. eta vs tors. theta energy: -60.137 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: 479 Temperature: 1.200000 Total energy: -827.903078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.903078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.718772 (E_RNA) where: Base-Base interactions energy: -534.634 where: short stacking energy: -237.727 Base-Backbone interact. energy: -1.012 local terms energy: -293.072936 where: bonds (distance) C4'-P energy: -58.950 bonds (distance) P-C4' energy: -65.970 flat angles C4'-P-C4' energy: -65.937 flat angles P-C4'-P energy: -43.751 tors. eta vs tors. theta energy: -58.465 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: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -808.315684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.315684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.075913 (E_RNA) where: Base-Base interactions energy: -564.812 where: short stacking energy: -245.673 Base-Backbone interact. energy: -0.770 local terms energy: -246.493905 where: bonds (distance) C4'-P energy: -56.458 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -59.578 Dist. restrs. and SS energy: 3.760 (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: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -802.892824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.892824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.037514 (E_RNA) where: Base-Base interactions energy: -536.413 where: short stacking energy: -226.299 Base-Backbone interact. energy: 0.459 local terms energy: -268.084027 where: bonds (distance) C4'-P energy: -58.756 bonds (distance) P-C4' energy: -52.374 flat angles C4'-P-C4' energy: -55.697 flat angles P-C4'-P energy: -44.148 tors. eta vs tors. theta energy: -57.109 Dist. restrs. and SS energy: 1.145 (S_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: 479 Temperature: 1.350000 Total energy: -773.670567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.670567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.244523 (E_RNA) where: Base-Base interactions energy: -526.407 where: short stacking energy: -224.591 Base-Backbone interact. energy: -2.042 local terms energy: -248.795879 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -61.719 flat angles C4'-P-C4' energy: -59.474 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 3.574 (S_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: 480 Temperature: 0.900000 Total energy: -1120.468634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.468634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.913663 (E_RNA) where: Base-Base interactions energy: -776.596 where: short stacking energy: -328.303 Base-Backbone interact. energy: -1.210 local terms energy: -343.108120 where: bonds (distance) C4'-P energy: -65.315 bonds (distance) P-C4' energy: -65.627 flat angles C4'-P-C4' energy: -75.270 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -93.795 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: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1108.537766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.537766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.895778 (E_RNA) where: Base-Base interactions energy: -762.408 where: short stacking energy: -337.413 Base-Backbone interact. energy: -0.644 local terms energy: -345.844309 where: bonds (distance) C4'-P energy: -64.217 bonds (distance) P-C4' energy: -61.855 flat angles C4'-P-C4' energy: -72.514 flat angles P-C4'-P energy: -52.471 tors. eta vs tors. theta energy: -94.788 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: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1014.717027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.717027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.350075 (E_RNA) where: Base-Base interactions energy: -697.271 where: short stacking energy: -321.481 Base-Backbone interact. energy: -0.899 local terms energy: -317.180039 where: bonds (distance) C4'-P energy: -51.894 bonds (distance) P-C4' energy: -61.929 flat angles C4'-P-C4' energy: -71.570 flat angles P-C4'-P energy: -43.107 tors. eta vs tors. theta energy: -88.680 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: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -998.558380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.558380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.646942 (E_RNA) where: Base-Base interactions energy: -678.585 where: short stacking energy: -296.428 Base-Backbone interact. energy: -0.654 local terms energy: -320.408006 where: bonds (distance) C4'-P energy: -59.686 bonds (distance) P-C4' energy: -58.759 flat angles C4'-P-C4' energy: -75.789 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -84.407 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: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -944.331070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.331070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.911414 (E_RNA) where: Base-Base interactions energy: -647.142 where: short stacking energy: -274.219 Base-Backbone interact. energy: -1.147 local terms energy: -298.622715 where: bonds (distance) C4'-P energy: -55.172 bonds (distance) P-C4' energy: -66.417 flat angles C4'-P-C4' energy: -62.806 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -71.781 Dist. restrs. and SS energy: 2.580 (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: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -879.797283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.797283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.646099 (E_RNA) where: Base-Base interactions energy: -586.866 where: short stacking energy: -249.146 Base-Backbone interact. energy: -1.309 local terms energy: -292.471510 where: bonds (distance) C4'-P energy: -54.487 bonds (distance) P-C4' energy: -58.057 flat angles C4'-P-C4' energy: -62.542 flat angles P-C4'-P energy: -45.205 tors. eta vs tors. theta energy: -72.180 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: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -877.722497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.722497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.668120 (E_RNA) where: Base-Base interactions energy: -608.639 where: short stacking energy: -259.800 Base-Backbone interact. energy: -1.133 local terms energy: -268.896151 where: bonds (distance) C4'-P energy: -52.772 bonds (distance) P-C4' energy: -58.093 flat angles C4'-P-C4' energy: -58.935 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -60.930 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: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -791.125794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.125794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.951673 (E_RNA) where: Base-Base interactions energy: -534.751 where: short stacking energy: -234.400 Base-Backbone interact. energy: 0.269 local terms energy: -260.469076 where: bonds (distance) C4'-P energy: -56.574 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -58.546 flat angles P-C4'-P energy: -45.349 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -841.611777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.611777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.994811 (E_RNA) where: Base-Base interactions energy: -574.011 where: short stacking energy: -237.230 Base-Backbone interact. energy: 0.338 local terms energy: -268.321802 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -64.851 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -66.175 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: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -777.512632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.512632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.810899 (E_RNA) where: Base-Base interactions energy: -529.566 where: short stacking energy: -229.386 Base-Backbone interact. energy: -1.755 local terms energy: -247.489650 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -59.881 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -58.445 Dist. restrs. and SS energy: 1.298 (S_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: 481 Temperature: 0.900000 Total energy: -1117.464943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.464943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.812381 (E_RNA) where: Base-Base interactions energy: -774.393 where: short stacking energy: -344.742 Base-Backbone interact. energy: -0.189 local terms energy: -343.229814 where: bonds (distance) C4'-P energy: -59.587 bonds (distance) P-C4' energy: -64.048 flat angles C4'-P-C4' energy: -76.193 flat angles P-C4'-P energy: -47.344 tors. eta vs tors. theta energy: -96.059 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: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1105.296906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.296906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.286522 (E_RNA) where: Base-Base interactions energy: -754.773 where: short stacking energy: -320.778 Base-Backbone interact. energy: -0.102 local terms energy: -352.411296 where: bonds (distance) C4'-P energy: -67.683 bonds (distance) P-C4' energy: -64.241 flat angles C4'-P-C4' energy: -78.981 flat angles P-C4'-P energy: -45.287 tors. eta vs tors. theta energy: -96.219 Dist. restrs. and SS energy: 1.990 (S_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: 481 Temperature: 1.000000 Total energy: -1041.027498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.027498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.674245 (E_RNA) where: Base-Base interactions energy: -696.390 where: short stacking energy: -311.180 Base-Backbone interact. energy: -0.189 local terms energy: -345.095767 where: bonds (distance) C4'-P energy: -65.063 bonds (distance) P-C4' energy: -60.351 flat angles C4'-P-C4' energy: -74.253 flat angles P-C4'-P energy: -58.197 tors. eta vs tors. theta energy: -87.233 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: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1013.894955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.894955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.680535 (E_RNA) where: Base-Base interactions energy: -700.169 where: short stacking energy: -306.297 Base-Backbone interact. energy: -0.747 local terms energy: -313.764926 where: bonds (distance) C4'-P energy: -58.776 bonds (distance) P-C4' energy: -63.457 flat angles C4'-P-C4' energy: -69.597 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -82.461 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: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -937.104150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.104150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.628537 (E_RNA) where: Base-Base interactions energy: -629.669 where: short stacking energy: -284.093 Base-Backbone interact. energy: -1.061 local terms energy: -306.899033 where: bonds (distance) C4'-P energy: -53.783 bonds (distance) P-C4' energy: -59.134 flat angles C4'-P-C4' energy: -65.465 flat angles P-C4'-P energy: -47.700 tors. eta vs tors. theta energy: -80.817 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: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -898.386097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.386097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.454331 (E_RNA) where: Base-Base interactions energy: -603.724 where: short stacking energy: -272.816 Base-Backbone interact. energy: -1.972 local terms energy: -293.757720 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -63.715 flat angles C4'-P-C4' energy: -63.409 flat angles P-C4'-P energy: -48.160 tors. eta vs tors. theta energy: -67.902 Dist. restrs. and SS energy: 1.068 (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: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -845.277149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.277149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.570208 (E_RNA) where: Base-Base interactions energy: -576.179 where: short stacking energy: -257.690 Base-Backbone interact. energy: -1.261 local terms energy: -268.130689 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -57.051 flat angles C4'-P-C4' energy: -63.310 flat angles P-C4'-P energy: -38.693 tors. eta vs tors. theta energy: -64.395 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: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -808.670071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.670071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.469490 (E_RNA) where: Base-Base interactions energy: -547.353 where: short stacking energy: -234.657 Base-Backbone interact. energy: -1.121 local terms energy: -260.995038 where: bonds (distance) C4'-P energy: -53.956 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -61.545 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -58.164 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: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -781.431824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.431824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.193282 (E_RNA) where: Base-Base interactions energy: -537.125 where: short stacking energy: -218.523 Base-Backbone interact. energy: -0.227 local terms energy: -244.841363 where: bonds (distance) C4'-P energy: -57.109 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -54.989 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -44.423 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: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -731.489430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.489430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.989618 (E_RNA) where: Base-Base interactions energy: -490.866 where: short stacking energy: -226.799 Base-Backbone interact. energy: 2.009 local terms energy: -244.132864 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -52.904 flat angles C4'-P-C4' energy: -58.573 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -49.716 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: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1131.618076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.618076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.569896 (E_RNA) where: Base-Base interactions energy: -783.180 where: short stacking energy: -330.226 Base-Backbone interact. energy: -1.420 local terms energy: -347.969845 where: bonds (distance) C4'-P energy: -58.561 bonds (distance) P-C4' energy: -63.268 flat angles C4'-P-C4' energy: -76.977 flat angles P-C4'-P energy: -51.115 tors. eta vs tors. theta energy: -98.049 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: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1069.149789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.149789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.688327 (E_RNA) where: Base-Base interactions energy: -737.264 where: short stacking energy: -318.048 Base-Backbone interact. energy: -1.757 local terms energy: -330.667269 where: bonds (distance) C4'-P energy: -60.339 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -75.699 flat angles P-C4'-P energy: -49.415 tors. eta vs tors. theta energy: -91.837 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: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1036.008080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.008080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.087058 (E_RNA) where: Base-Base interactions energy: -692.675 where: short stacking energy: -309.000 Base-Backbone interact. energy: -1.500 local terms energy: -342.911763 where: bonds (distance) C4'-P energy: -59.757 bonds (distance) P-C4' energy: -67.897 flat angles C4'-P-C4' energy: -76.556 flat angles P-C4'-P energy: -43.408 tors. eta vs tors. theta energy: -95.294 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: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1029.193656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.193656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.763085 (E_RNA) where: Base-Base interactions energy: -696.924 where: short stacking energy: -323.732 Base-Backbone interact. energy: 2.065 local terms energy: -335.903778 where: bonds (distance) C4'-P energy: -60.933 bonds (distance) P-C4' energy: -67.754 flat angles C4'-P-C4' energy: -72.197 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -93.399 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: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -943.875894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.875894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.156711 (E_RNA) where: Base-Base interactions energy: -619.713 where: short stacking energy: -274.438 Base-Backbone interact. energy: -3.507 local terms energy: -322.937260 where: bonds (distance) C4'-P energy: -58.339 bonds (distance) P-C4' energy: -61.677 flat angles C4'-P-C4' energy: -71.192 flat angles P-C4'-P energy: -47.852 tors. eta vs tors. theta energy: -83.878 Dist. restrs. and SS energy: 2.281 (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: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -909.123249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.123249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.922941 (E_RNA) where: Base-Base interactions energy: -618.905 where: short stacking energy: -261.321 Base-Backbone interact. energy: -1.256 local terms energy: -289.761230 where: bonds (distance) C4'-P energy: -60.997 bonds (distance) P-C4' energy: -63.543 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -73.683 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -850.000748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.000748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.471847 (E_RNA) where: Base-Base interactions energy: -596.634 where: short stacking energy: -251.429 Base-Backbone interact. energy: -1.341 local terms energy: -253.497755 where: bonds (distance) C4'-P energy: -51.541 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -42.442 tors. eta vs tors. theta energy: -58.250 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: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -812.919804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.919804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.480161 (E_RNA) where: Base-Base interactions energy: -573.648 where: short stacking energy: -241.967 Base-Backbone interact. energy: 5.354 local terms energy: -245.185551 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -37.606 tors. eta vs tors. theta energy: -62.195 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: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -764.645267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.645267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.803346 (E_RNA) where: Base-Base interactions energy: -518.065 where: short stacking energy: -203.700 Base-Backbone interact. energy: 0.291 local terms energy: -248.029353 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -57.524 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 1.158 (S_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: 482 Temperature: 1.350000 Total energy: -767.216694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.216694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.379921 (E_RNA) where: Base-Base interactions energy: -523.519 where: short stacking energy: -220.949 Base-Backbone interact. energy: -0.495 local terms energy: -245.365132 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -53.189 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -49.080 tors. eta vs tors. theta energy: -46.838 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: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1132.638008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.638008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.129031 (E_RNA) where: Base-Base interactions energy: -788.710 where: short stacking energy: -308.622 Base-Backbone interact. energy: 2.152 local terms energy: -346.571088 where: bonds (distance) C4'-P energy: -61.744 bonds (distance) P-C4' energy: -67.241 flat angles C4'-P-C4' energy: -70.259 flat angles P-C4'-P energy: -51.119 tors. eta vs tors. theta energy: -96.208 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: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1094.776782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.776782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.510435 (E_RNA) where: Base-Base interactions energy: -742.924 where: short stacking energy: -316.055 Base-Backbone interact. energy: -1.243 local terms energy: -351.342613 where: bonds (distance) C4'-P energy: -66.765 bonds (distance) P-C4' energy: -64.179 flat angles C4'-P-C4' energy: -76.081 flat angles P-C4'-P energy: -51.624 tors. eta vs tors. theta energy: -92.694 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: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1024.504527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.504527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.212047 (E_RNA) where: Base-Base interactions energy: -678.362 where: short stacking energy: -317.319 Base-Backbone interact. energy: -1.165 local terms energy: -345.684736 where: bonds (distance) C4'-P energy: -65.258 bonds (distance) P-C4' energy: -63.233 flat angles C4'-P-C4' energy: -70.251 flat angles P-C4'-P energy: -54.156 tors. eta vs tors. theta energy: -92.787 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: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -972.064154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.064154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.139206 (E_RNA) where: Base-Base interactions energy: -647.779 where: short stacking energy: -291.228 Base-Backbone interact. energy: 0.058 local terms energy: -328.418709 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -60.878 flat angles C4'-P-C4' energy: -70.785 flat angles P-C4'-P energy: -51.603 tors. eta vs tors. theta energy: -93.642 Dist. restrs. and SS energy: 4.075 (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: 483 Temperature: 1.100000 Total energy: -968.048442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.048442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.856700 (E_RNA) where: Base-Base interactions energy: -642.994 where: short stacking energy: -279.782 Base-Backbone interact. energy: -0.936 local terms energy: -325.927051 where: bonds (distance) C4'-P energy: -59.113 bonds (distance) P-C4' energy: -65.113 flat angles C4'-P-C4' energy: -69.055 flat angles P-C4'-P energy: -43.266 tors. eta vs tors. theta energy: -89.380 Dist. restrs. and SS energy: 1.808 (S_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: 483 Temperature: 1.150000 Total energy: -903.870728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.870728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.465665 (E_RNA) where: Base-Base interactions energy: -620.537 where: short stacking energy: -264.224 Base-Backbone interact. energy: -1.172 local terms energy: -282.756352 where: bonds (distance) C4'-P energy: -52.200 bonds (distance) P-C4' energy: -57.666 flat angles C4'-P-C4' energy: -62.830 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -74.921 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: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -827.385314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.385314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.269834 (E_RNA) where: Base-Base interactions energy: -563.984 where: short stacking energy: -238.747 Base-Backbone interact. energy: 0.818 local terms energy: -265.104177 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -65.255 flat angles P-C4'-P energy: -53.457 tors. eta vs tors. theta energy: -55.545 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: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -823.631354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.631354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.181293 (E_RNA) where: Base-Base interactions energy: -553.825 where: short stacking energy: -249.343 Base-Backbone interact. energy: -1.389 local terms energy: -268.966900 where: bonds (distance) C4'-P energy: -53.473 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -67.512 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -56.999 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: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -791.722931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.722931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.244789 (E_RNA) where: Base-Base interactions energy: -532.653 where: short stacking energy: -238.575 Base-Backbone interact. energy: -1.535 local terms energy: -263.057463 where: bonds (distance) C4'-P energy: -56.275 bonds (distance) P-C4' energy: -57.963 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -58.887 Dist. restrs. and SS energy: 5.522 (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: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -739.326521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.326521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.773349 (E_RNA) where: Base-Base interactions energy: -508.910 where: short stacking energy: -211.129 Base-Backbone interact. energy: 6.713 local terms energy: -238.575967 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -45.559 tors. eta vs tors. theta energy: -49.579 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: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1123.244403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.244403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.633930 (E_RNA) where: Base-Base interactions energy: -771.451 where: short stacking energy: -322.372 Base-Backbone interact. energy: -2.166 local terms energy: -351.017155 where: bonds (distance) C4'-P energy: -67.926 bonds (distance) P-C4' energy: -60.503 flat angles C4'-P-C4' energy: -69.315 flat angles P-C4'-P energy: -52.620 tors. eta vs tors. theta energy: -100.654 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: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1094.148850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.148850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.464363 (E_RNA) where: Base-Base interactions energy: -749.980 where: short stacking energy: -334.794 Base-Backbone interact. energy: 0.076 local terms energy: -344.559528 where: bonds (distance) C4'-P energy: -65.317 bonds (distance) P-C4' energy: -63.464 flat angles C4'-P-C4' energy: -70.787 flat angles P-C4'-P energy: -48.246 tors. eta vs tors. theta energy: -96.745 Dist. restrs. and SS energy: 0.316 (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: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1038.424519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.424519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.630065 (E_RNA) where: Base-Base interactions energy: -706.334 where: short stacking energy: -299.122 Base-Backbone interact. energy: -2.724 local terms energy: -332.571875 where: bonds (distance) C4'-P energy: -59.983 bonds (distance) P-C4' energy: -59.114 flat angles C4'-P-C4' energy: -72.904 flat angles P-C4'-P energy: -42.493 tors. eta vs tors. theta energy: -98.078 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: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -979.782886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.782886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.474317 (E_RNA) where: Base-Base interactions energy: -665.527 where: short stacking energy: -301.593 Base-Backbone interact. energy: -1.699 local terms energy: -316.248177 where: bonds (distance) C4'-P energy: -66.783 bonds (distance) P-C4' energy: -63.962 flat angles C4'-P-C4' energy: -64.803 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -87.953 Dist. restrs. and SS energy: 3.691 (S_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: 484 Temperature: 1.100000 Total energy: -972.953390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.953390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.689327 (E_RNA) where: Base-Base interactions energy: -666.255 where: short stacking energy: -295.503 Base-Backbone interact. energy: -1.731 local terms energy: -305.703197 where: bonds (distance) C4'-P energy: -59.138 bonds (distance) P-C4' energy: -60.389 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -84.845 Dist. restrs. and SS energy: 0.736 (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: 484 Temperature: 1.150000 Total energy: -925.447247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.447247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.127089 (E_RNA) where: Base-Base interactions energy: -631.279 where: short stacking energy: -285.684 Base-Backbone interact. energy: -3.122 local terms energy: -291.725987 where: bonds (distance) C4'-P energy: -57.760 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -63.382 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -83.551 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: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -875.444179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.444179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.695697 (E_RNA) where: Base-Base interactions energy: -573.380 where: short stacking energy: -252.191 Base-Backbone interact. energy: -0.675 local terms energy: -302.641014 where: bonds (distance) C4'-P energy: -59.333 bonds (distance) P-C4' energy: -66.149 flat angles C4'-P-C4' energy: -59.921 flat angles P-C4'-P energy: -45.545 tors. eta vs tors. theta energy: -71.693 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: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -796.795241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.795241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.950986 (E_RNA) where: Base-Base interactions energy: -544.381 where: short stacking energy: -225.000 Base-Backbone interact. energy: 0.048 local terms energy: -254.617665 where: bonds (distance) C4'-P energy: -57.185 bonds (distance) P-C4' energy: -56.496 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -46.945 tors. eta vs tors. theta energy: -44.643 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: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -772.961333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.961333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.426445 (E_RNA) where: Base-Base interactions energy: -517.231 where: short stacking energy: -210.223 Base-Backbone interact. energy: -0.624 local terms energy: -255.571797 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -58.954 flat angles C4'-P-C4' energy: -58.087 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -48.739 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: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -760.803636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.803636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.095124 (E_RNA) where: Base-Base interactions energy: -518.061 where: short stacking energy: -199.501 Base-Backbone interact. energy: 0.052 local terms energy: -243.085941 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -64.585 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -42.850 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: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1112.016976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.016976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.712790 (E_RNA) where: Base-Base interactions energy: -757.130 where: short stacking energy: -327.506 Base-Backbone interact. energy: -1.226 local terms energy: -354.357111 where: bonds (distance) C4'-P energy: -70.281 bonds (distance) P-C4' energy: -70.183 flat angles C4'-P-C4' energy: -68.067 flat angles P-C4'-P energy: -49.721 tors. eta vs tors. theta energy: -96.105 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: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1100.689849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.689849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.302372 (E_RNA) where: Base-Base interactions energy: -755.515 where: short stacking energy: -330.982 Base-Backbone interact. energy: -2.696 local terms energy: -343.091185 where: bonds (distance) C4'-P energy: -61.905 bonds (distance) P-C4' energy: -59.836 flat angles C4'-P-C4' energy: -75.221 flat angles P-C4'-P energy: -49.773 tors. eta vs tors. theta energy: -96.356 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: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1035.669055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.669055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.191435 (E_RNA) where: Base-Base interactions energy: -718.202 where: short stacking energy: -306.982 Base-Backbone interact. energy: -0.314 local terms energy: -320.676173 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -63.345 flat angles C4'-P-C4' energy: -69.045 flat angles P-C4'-P energy: -42.102 tors. eta vs tors. theta energy: -92.917 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: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -959.042257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.042257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.153044 (E_RNA) where: Base-Base interactions energy: -659.065 where: short stacking energy: -274.325 Base-Backbone interact. energy: -2.050 local terms energy: -302.037975 where: bonds (distance) C4'-P energy: -57.263 bonds (distance) P-C4' energy: -59.296 flat angles C4'-P-C4' energy: -64.655 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -84.258 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: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -902.945355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.945355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.910917 (E_RNA) where: Base-Base interactions energy: -596.894 where: short stacking energy: -277.686 Base-Backbone interact. energy: -1.100 local terms energy: -305.917076 where: bonds (distance) C4'-P energy: -68.918 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -66.240 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -78.961 Dist. restrs. and SS energy: 0.966 (S_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: 485 Temperature: 1.150000 Total energy: -959.151867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.151867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.858780 (E_RNA) where: Base-Base interactions energy: -664.092 where: short stacking energy: -280.621 Base-Backbone interact. energy: -0.057 local terms energy: -296.709612 where: bonds (distance) C4'-P energy: -71.131 bonds (distance) P-C4' energy: -53.035 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -78.519 Dist. restrs. and SS energy: 1.707 (S_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: 485 Temperature: 1.200000 Total energy: -844.158834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.158834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.859317 (E_RNA) where: Base-Base interactions energy: -579.958 where: short stacking energy: -254.899 Base-Backbone interact. energy: 1.519 local terms energy: -267.420316 where: bonds (distance) C4'-P energy: -59.338 bonds (distance) P-C4' energy: -57.610 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -68.400 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: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -793.584021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.584021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.088097 (E_RNA) where: Base-Base interactions energy: -539.703 where: short stacking energy: -234.994 Base-Backbone interact. energy: -1.042 local terms energy: -254.343099 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -53.804 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -46.863 tors. eta vs tors. theta energy: -49.557 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: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -815.922193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.922193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.879142 (E_RNA) where: Base-Base interactions energy: -552.149 where: short stacking energy: -237.938 Base-Backbone interact. energy: -1.487 local terms energy: -263.243232 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -57.206 flat angles C4'-P-C4' energy: -61.123 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -68.990 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: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -756.057503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.057503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.874852 (E_RNA) where: Base-Base interactions energy: -492.606 where: short stacking energy: -214.668 Base-Backbone interact. energy: -1.301 local terms energy: -263.968194 where: bonds (distance) C4'-P energy: -55.049 bonds (distance) P-C4' energy: -61.530 flat angles C4'-P-C4' energy: -59.216 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -58.502 Dist. restrs. and SS energy: 1.817 (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: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1149.421821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.421821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.151495 (E_RNA) where: Base-Base interactions energy: -789.172 where: short stacking energy: -339.035 Base-Backbone interact. energy: -3.412 local terms energy: -357.567776 where: bonds (distance) C4'-P energy: -66.029 bonds (distance) P-C4' energy: -56.994 flat angles C4'-P-C4' energy: -78.988 flat angles P-C4'-P energy: -52.674 tors. eta vs tors. theta energy: -102.882 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: 486 Temperature: 0.950000 Total energy: -1111.750201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.750201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.270110 (E_RNA) where: Base-Base interactions energy: -754.241 where: short stacking energy: -325.603 Base-Backbone interact. energy: -0.364 local terms energy: -357.665904 where: bonds (distance) C4'-P energy: -70.923 bonds (distance) P-C4' energy: -66.256 flat angles C4'-P-C4' energy: -73.445 flat angles P-C4'-P energy: -53.227 tors. eta vs tors. theta energy: -93.815 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: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1056.344687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.344687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.914580 (E_RNA) where: Base-Base interactions energy: -707.303 where: short stacking energy: -302.466 Base-Backbone interact. energy: -1.275 local terms energy: -350.336470 where: bonds (distance) C4'-P energy: -68.228 bonds (distance) P-C4' energy: -56.197 flat angles C4'-P-C4' energy: -74.770 flat angles P-C4'-P energy: -56.535 tors. eta vs tors. theta energy: -94.606 Dist. restrs. and SS energy: 2.570 (S_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: 486 Temperature: 1.050000 Total energy: -965.892264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.892264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.595532 (E_RNA) where: Base-Base interactions energy: -652.176 where: short stacking energy: -288.881 Base-Backbone interact. energy: 2.349 local terms energy: -320.768488 where: bonds (distance) C4'-P energy: -55.917 bonds (distance) P-C4' energy: -61.160 flat angles C4'-P-C4' energy: -69.711 flat angles P-C4'-P energy: -45.840 tors. eta vs tors. theta energy: -88.142 Dist. restrs. and SS energy: 4.703 (S_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: 486 Temperature: 1.100000 Total energy: -958.356574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.356574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.920359 (E_RNA) where: Base-Base interactions energy: -656.201 where: short stacking energy: -296.013 Base-Backbone interact. energy: -1.970 local terms energy: -300.748807 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -61.016 flat angles C4'-P-C4' energy: -52.344 flat angles P-C4'-P energy: -47.290 tors. eta vs tors. theta energy: -88.722 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: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -905.314870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.314870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.083538 (E_RNA) where: Base-Base interactions energy: -618.530 where: short stacking energy: -259.189 Base-Backbone interact. energy: 0.479 local terms energy: -290.032376 where: bonds (distance) C4'-P energy: -58.930 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -57.020 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -82.025 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: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -859.952444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.952444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.616487 (E_RNA) where: Base-Base interactions energy: -579.389 where: short stacking energy: -253.680 Base-Backbone interact. energy: -1.302 local terms energy: -283.926168 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -61.694 flat angles C4'-P-C4' energy: -66.242 flat angles P-C4'-P energy: -37.402 tors. eta vs tors. theta energy: -70.003 Dist. restrs. and SS energy: 4.664 (S_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: 486 Temperature: 1.250000 Total energy: -841.538096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.538096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.034915 (E_RNA) where: Base-Base interactions energy: -555.679 where: short stacking energy: -240.351 Base-Backbone interact. energy: -2.596 local terms energy: -285.759765 where: bonds (distance) C4'-P energy: -58.065 bonds (distance) P-C4' energy: -59.368 flat angles C4'-P-C4' energy: -67.928 flat angles P-C4'-P energy: -42.858 tors. eta vs tors. theta energy: -57.540 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -779.245243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.245243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.671945 (E_RNA) where: Base-Base interactions energy: -542.577 where: short stacking energy: -228.028 Base-Backbone interact. energy: 1.111 local terms energy: -242.206440 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -52.259 Dist. restrs. and SS energy: 4.427 (S_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: 486 Temperature: 1.350000 Total energy: -754.147976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.147976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.412149 (E_RNA) where: Base-Base interactions energy: -535.943 where: short stacking energy: -212.399 Base-Backbone interact. energy: -0.904 local terms energy: -222.564713 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. 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: -1125.865513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.865513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.190469 (E_RNA) where: Base-Base interactions energy: -765.441 where: short stacking energy: -336.652 Base-Backbone interact. energy: -1.051 local terms energy: -359.698883 where: bonds (distance) C4'-P energy: -67.605 bonds (distance) P-C4' energy: -67.223 flat angles C4'-P-C4' energy: -77.890 flat angles P-C4'-P energy: -48.907 tors. eta vs tors. theta energy: -98.073 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: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1083.004221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.004221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.226780 (E_RNA) where: Base-Base interactions energy: -741.066 where: short stacking energy: -322.472 Base-Backbone interact. energy: 1.491 local terms energy: -343.651639 where: bonds (distance) C4'-P energy: -59.235 bonds (distance) P-C4' energy: -69.426 flat angles C4'-P-C4' energy: -75.653 flat angles P-C4'-P energy: -47.200 tors. eta vs tors. theta energy: -92.137 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1074.920560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.920560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.751771 (E_RNA) where: Base-Base interactions energy: -748.340 where: short stacking energy: -332.435 Base-Backbone interact. energy: -1.130 local terms energy: -326.280937 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -68.422 flat angles C4'-P-C4' energy: -63.765 flat angles P-C4'-P energy: -49.030 tors. eta vs tors. theta energy: -93.752 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: 487 Temperature: 1.050000 Total energy: -989.724887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.724887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.888404 (E_RNA) where: Base-Base interactions energy: -685.538 where: short stacking energy: -288.672 Base-Backbone interact. energy: -0.666 local terms energy: -307.683698 where: bonds (distance) C4'-P energy: -57.245 bonds (distance) P-C4' energy: -61.229 flat angles C4'-P-C4' energy: -67.381 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -85.663 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -954.796169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.796169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.214773 (E_RNA) where: Base-Base interactions energy: -646.935 where: short stacking energy: -288.736 Base-Backbone interact. energy: -0.898 local terms energy: -308.382175 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -64.454 flat angles P-C4'-P energy: -44.982 tors. eta vs tors. theta energy: -87.950 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: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -881.924422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.924422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.171231 (E_RNA) where: Base-Base interactions energy: -607.211 where: short stacking energy: -261.843 Base-Backbone interact. energy: -0.274 local terms energy: -274.687059 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -65.934 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -70.083 Dist. restrs. and SS energy: 0.247 (S_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: 487 Temperature: 1.200000 Total energy: -860.598224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.598224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.298136 (E_RNA) where: Base-Base interactions energy: -602.071 where: short stacking energy: -258.064 Base-Backbone interact. energy: -0.794 local terms energy: -262.433595 where: bonds (distance) C4'-P energy: -63.291 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -65.565 Dist. restrs. and SS energy: 4.700 (S_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: 487 Temperature: 1.250000 Total energy: -792.993409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.993409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.716659 (E_RNA) where: Base-Base interactions energy: -521.817 where: short stacking energy: -221.827 Base-Backbone interact. energy: -0.709 local terms energy: -272.190620 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -59.587 flat angles C4'-P-C4' energy: -55.790 flat angles P-C4'-P energy: -49.949 tors. eta vs tors. theta energy: -54.729 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: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -782.614022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.614022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.434415 (E_RNA) where: Base-Base interactions energy: -549.997 where: short stacking energy: -232.279 Base-Backbone interact. energy: -0.640 local terms energy: -233.797349 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -54.255 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -50.864 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: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -723.117742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.117742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.656169 (E_RNA) where: Base-Base interactions energy: -495.246 where: short stacking energy: -200.302 Base-Backbone interact. energy: -0.778 local terms energy: -228.632422 where: bonds (distance) C4'-P energy: -54.221 bonds (distance) P-C4' energy: -57.023 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -48.777 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: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1127.371502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.371502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.765988 (E_RNA) where: Base-Base interactions energy: -792.761 where: short stacking energy: -342.074 Base-Backbone interact. energy: -1.972 local terms energy: -333.033194 where: bonds (distance) C4'-P energy: -58.747 bonds (distance) P-C4' energy: -67.075 flat angles C4'-P-C4' energy: -68.135 flat angles P-C4'-P energy: -45.276 tors. eta vs tors. theta energy: -93.800 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: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1063.990937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.990937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.079256 (E_RNA) where: Base-Base interactions energy: -735.293 where: short stacking energy: -318.357 Base-Backbone interact. energy: -0.887 local terms energy: -328.899404 where: bonds (distance) C4'-P energy: -67.368 bonds (distance) P-C4' energy: -52.742 flat angles C4'-P-C4' energy: -70.124 flat angles P-C4'-P energy: -46.227 tors. eta vs tors. theta energy: -92.439 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1070.477625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.477625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.856463 (E_RNA) where: Base-Base interactions energy: -726.230 where: short stacking energy: -325.347 Base-Backbone interact. energy: -0.571 local terms energy: -344.054936 where: bonds (distance) C4'-P energy: -68.371 bonds (distance) P-C4' energy: -59.538 flat angles C4'-P-C4' energy: -70.025 flat angles P-C4'-P energy: -50.502 tors. eta vs tors. theta energy: -95.619 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: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -955.450831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.450831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.628317 (E_RNA) where: Base-Base interactions energy: -643.419 where: short stacking energy: -278.569 Base-Backbone interact. energy: 0.025 local terms energy: -315.234356 where: bonds (distance) C4'-P energy: -63.849 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -67.630 flat angles P-C4'-P energy: -46.668 tors. eta vs tors. theta energy: -85.585 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: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -941.715833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.715833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.598901 (E_RNA) where: Base-Base interactions energy: -637.343 where: short stacking energy: -302.076 Base-Backbone interact. energy: -0.453 local terms energy: -304.802222 where: bonds (distance) C4'-P energy: -67.920 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -62.907 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -88.323 Dist. restrs. and SS energy: 0.883 (S_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: 488 Temperature: 1.150000 Total energy: -847.235887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.235887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.424565 (E_RNA) where: Base-Base interactions energy: -568.682 where: short stacking energy: -250.882 Base-Backbone interact. energy: -1.798 local terms energy: -277.944937 where: bonds (distance) C4'-P energy: -58.059 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -61.092 flat angles P-C4'-P energy: -45.102 tors. eta vs tors. theta energy: -63.922 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: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -868.507156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.507156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.428766 (E_RNA) where: Base-Base interactions energy: -589.867 where: short stacking energy: -255.658 Base-Backbone interact. energy: 0.138 local terms energy: -281.699174 where: bonds (distance) C4'-P energy: -62.206 bonds (distance) P-C4' energy: -57.377 flat angles C4'-P-C4' energy: -59.489 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -66.720 Dist. restrs. and SS energy: 2.922 (S_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: -799.335923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.335923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.741579 (E_RNA) where: Base-Base interactions energy: -537.614 where: short stacking energy: -218.324 Base-Backbone interact. energy: -1.626 local terms energy: -261.501584 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -56.526 flat angles C4'-P-C4' energy: -61.034 flat angles P-C4'-P energy: -40.331 tors. eta vs tors. theta energy: -54.054 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: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -747.161110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.161110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.421871 (E_RNA) where: Base-Base interactions energy: -510.287 where: short stacking energy: -213.161 Base-Backbone interact. energy: 1.278 local terms energy: -239.412696 where: bonds (distance) C4'-P energy: -59.359 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -47.087 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: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -722.150225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.150225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.264741 (E_RNA) where: Base-Base interactions energy: -494.980 where: short stacking energy: -199.847 Base-Backbone interact. energy: 1.590 local terms energy: -230.875618 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -55.717 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1118.910810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.910810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.213909 (E_RNA) where: Base-Base interactions energy: -756.296 where: short stacking energy: -323.813 Base-Backbone interact. energy: -0.688 local terms energy: -362.230188 where: bonds (distance) C4'-P energy: -62.436 bonds (distance) P-C4' energy: -68.788 flat angles C4'-P-C4' energy: -74.469 flat angles P-C4'-P energy: -54.301 tors. eta vs tors. theta energy: -102.237 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: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1099.585347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.585347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.833495 (E_RNA) where: Base-Base interactions energy: -758.516 where: short stacking energy: -316.579 Base-Backbone interact. energy: -0.980 local terms energy: -340.337982 where: bonds (distance) C4'-P energy: -59.172 bonds (distance) P-C4' energy: -63.448 flat angles C4'-P-C4' energy: -73.632 flat angles P-C4'-P energy: -49.609 tors. eta vs tors. theta energy: -94.477 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: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1022.136362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.136362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.657436 (E_RNA) where: Base-Base interactions energy: -690.441 where: short stacking energy: -307.268 Base-Backbone interact. energy: 1.547 local terms energy: -333.764080 where: bonds (distance) C4'-P energy: -62.440 bonds (distance) P-C4' energy: -65.782 flat angles C4'-P-C4' energy: -73.758 flat angles P-C4'-P energy: -42.718 tors. eta vs tors. theta energy: -89.066 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: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -977.823428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.823428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.525307 (E_RNA) where: Base-Base interactions energy: -677.082 where: short stacking energy: -293.426 Base-Backbone interact. energy: -0.152 local terms energy: -304.292021 where: bonds (distance) C4'-P energy: -54.944 bonds (distance) P-C4' energy: -61.154 flat angles C4'-P-C4' energy: -65.812 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -86.246 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: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -926.963233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.963233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.372913 (E_RNA) where: Base-Base interactions energy: -624.313 where: short stacking energy: -285.926 Base-Backbone interact. energy: 0.139 local terms energy: -303.198845 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -58.013 flat angles C4'-P-C4' energy: -59.801 flat angles P-C4'-P energy: -42.767 tors. eta vs tors. theta energy: -89.501 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: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -874.287977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.287977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.728312 (E_RNA) where: Base-Base interactions energy: -581.237 where: short stacking energy: -260.615 Base-Backbone interact. energy: -0.936 local terms energy: -293.555991 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -63.038 flat angles C4'-P-C4' energy: -65.059 flat angles P-C4'-P energy: -42.679 tors. eta vs tors. theta energy: -70.524 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: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -839.141595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.141595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.747057 (E_RNA) where: Base-Base interactions energy: -573.187 where: short stacking energy: -250.415 Base-Backbone interact. energy: -0.524 local terms energy: -268.035608 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -60.942 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -42.665 tors. eta vs tors. theta energy: -63.844 Dist. restrs. and SS energy: 2.605 (S_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: 489 Temperature: 1.250000 Total energy: -814.328243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.328243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.711409 (E_RNA) where: Base-Base interactions energy: -537.930 where: short stacking energy: -236.323 Base-Backbone interact. energy: -0.688 local terms energy: -276.093455 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -58.032 flat angles C4'-P-C4' energy: -62.035 flat angles P-C4'-P energy: -44.242 tors. eta vs tors. theta energy: -59.941 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: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -768.583252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.583252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.222773 (E_RNA) where: Base-Base interactions energy: -534.823 where: short stacking energy: -221.841 Base-Backbone interact. energy: -2.126 local terms energy: -232.274069 where: bonds (distance) C4'-P energy: -51.924 bonds (distance) P-C4' energy: -55.426 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.640 (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: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -753.535542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.535542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.959810 (E_RNA) where: Base-Base interactions energy: -496.305 where: short stacking energy: -219.283 Base-Backbone interact. energy: -1.724 local terms energy: -256.930885 where: bonds (distance) C4'-P energy: -61.068 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -69.990 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -55.073 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) out arg RESULTS//1/lncRNA_01-0900f923_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1135.690496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.690496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.214972 (E_RNA) where: Base-Base interactions energy: -784.836 where: short stacking energy: -341.999 Base-Backbone interact. energy: -1.704 local terms energy: -349.675172 where: bonds (distance) C4'-P energy: -58.975 bonds (distance) P-C4' energy: -65.316 flat angles C4'-P-C4' energy: -75.565 flat angles P-C4'-P energy: -49.307 tors. eta vs tors. theta energy: -100.512 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: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1107.578378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.578378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.804217 (E_RNA) where: Base-Base interactions energy: -763.729 where: short stacking energy: -315.564 Base-Backbone interact. energy: -3.102 local terms energy: -340.972936 where: bonds (distance) C4'-P energy: -61.382 bonds (distance) P-C4' energy: -57.822 flat angles C4'-P-C4' energy: -74.613 flat angles P-C4'-P energy: -45.770 tors. eta vs tors. theta energy: -101.386 Dist. restrs. and SS energy: 0.226 (S_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: -1003.400718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.400718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.439076 (E_RNA) where: Base-Base interactions energy: -662.135 where: short stacking energy: -310.051 Base-Backbone interact. energy: -1.297 local terms energy: -342.007103 where: bonds (distance) C4'-P energy: -63.098 bonds (distance) P-C4' energy: -63.258 flat angles C4'-P-C4' energy: -65.960 flat angles P-C4'-P energy: -59.131 tors. eta vs tors. theta energy: -90.560 Dist. restrs. and SS energy: 2.038 (S_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: 490 Temperature: 1.050000 Total energy: -972.645890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.645890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.267450 (E_RNA) where: Base-Base interactions energy: -660.145 where: short stacking energy: -291.101 Base-Backbone interact. energy: -0.350 local terms energy: -315.771914 where: bonds (distance) C4'-P energy: -54.914 bonds (distance) P-C4' energy: -66.280 flat angles C4'-P-C4' energy: -66.317 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -87.876 Dist. restrs. and SS energy: 3.622 (S_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: 490 Temperature: 1.100000 Total energy: -946.672341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.672341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.511849 (E_RNA) where: Base-Base interactions energy: -629.304 where: short stacking energy: -255.298 Base-Backbone interact. energy: -0.495 local terms energy: -317.713291 where: bonds (distance) C4'-P energy: -56.479 bonds (distance) P-C4' energy: -65.999 flat angles C4'-P-C4' energy: -63.701 flat angles P-C4'-P energy: -50.636 tors. eta vs tors. theta energy: -80.899 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: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -869.534824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.534824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.849811 (E_RNA) where: Base-Base interactions energy: -589.538 where: short stacking energy: -241.086 Base-Backbone interact. energy: -0.523 local terms energy: -279.788554 where: bonds (distance) C4'-P energy: -58.716 bonds (distance) P-C4' energy: -55.199 flat angles C4'-P-C4' energy: -61.587 flat angles P-C4'-P energy: -44.607 tors. eta vs tors. theta energy: -59.679 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: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -843.519209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.519209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.208129 (E_RNA) where: Base-Base interactions energy: -569.671 where: short stacking energy: -236.360 Base-Backbone interact. energy: 1.212 local terms energy: -275.749185 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -59.349 flat angles C4'-P-C4' energy: -63.892 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -67.115 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: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -808.722722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.722722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.385432 (E_RNA) where: Base-Base interactions energy: -539.825 where: short stacking energy: -223.058 Base-Backbone interact. energy: -1.263 local terms energy: -268.297520 where: bonds (distance) C4'-P energy: -55.221 bonds (distance) P-C4' energy: -54.052 flat angles C4'-P-C4' energy: -64.261 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -53.654 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: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -801.082664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.082664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.102366 (E_RNA) where: Base-Base interactions energy: -575.039 where: short stacking energy: -234.516 Base-Backbone interact. energy: -0.773 local terms energy: -227.289986 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -55.699 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: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -756.163179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.163179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.662848 (E_RNA) where: Base-Base interactions energy: -500.079 where: short stacking energy: -214.409 Base-Backbone interact. energy: -1.500 local terms energy: -256.083851 where: bonds (distance) C4'-P energy: -54.941 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -54.863 flat angles P-C4'-P energy: -40.241 tors. eta vs tors. theta energy: -51.464 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1119.134357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.134357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.340941 (E_RNA) where: Base-Base interactions energy: -759.677 where: short stacking energy: -341.928 Base-Backbone interact. energy: -0.160 local terms energy: -359.503742 where: bonds (distance) C4'-P energy: -66.677 bonds (distance) P-C4' energy: -62.284 flat angles C4'-P-C4' energy: -78.436 flat angles P-C4'-P energy: -56.981 tors. eta vs tors. theta energy: -95.125 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: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1118.663054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.663054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.667690 (E_RNA) where: Base-Base interactions energy: -775.361 where: short stacking energy: -331.153 Base-Backbone interact. energy: -1.092 local terms energy: -343.214373 where: bonds (distance) C4'-P energy: -66.575 bonds (distance) P-C4' energy: -63.562 flat angles C4'-P-C4' energy: -71.250 flat angles P-C4'-P energy: -45.736 tors. eta vs tors. theta energy: -96.092 Dist. restrs. and SS energy: 1.005 (S_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: -1006.601171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.601171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.629285 (E_RNA) where: Base-Base interactions energy: -676.623 where: short stacking energy: -294.609 Base-Backbone interact. energy: -1.916 local terms energy: -329.090187 where: bonds (distance) C4'-P energy: -58.928 bonds (distance) P-C4' energy: -65.538 flat angles C4'-P-C4' energy: -72.275 flat angles P-C4'-P energy: -45.227 tors. eta vs tors. theta energy: -87.122 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: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -970.139034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.139034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.257910 (E_RNA) where: Base-Base interactions energy: -658.260 where: short stacking energy: -291.398 Base-Backbone interact. energy: -1.798 local terms energy: -314.199787 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -63.059 flat angles C4'-P-C4' energy: -68.489 flat angles P-C4'-P energy: -47.387 tors. eta vs tors. theta energy: -91.151 Dist. restrs. and SS energy: 4.119 (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: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -955.854772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.854772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.569654 (E_RNA) where: Base-Base interactions energy: -648.885 where: short stacking energy: -271.449 Base-Backbone interact. energy: 0.173 local terms energy: -307.857664 where: bonds (distance) C4'-P energy: -60.748 bonds (distance) P-C4' energy: -59.641 flat angles C4'-P-C4' energy: -65.894 flat angles P-C4'-P energy: -46.132 tors. eta vs tors. theta energy: -75.443 Dist. restrs. and SS energy: 0.715 (S_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: -875.690412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.690412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.245426 (E_RNA) where: Base-Base interactions energy: -582.926 where: short stacking energy: -263.891 Base-Backbone interact. energy: -0.548 local terms energy: -293.771662 where: bonds (distance) C4'-P energy: -69.331 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -56.917 flat angles P-C4'-P energy: -45.463 tors. eta vs tors. theta energy: -71.114 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: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -883.561826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.561826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.980441 (E_RNA) where: Base-Base interactions energy: -607.377 where: short stacking energy: -257.607 Base-Backbone interact. energy: 0.849 local terms energy: -277.452019 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -56.808 flat angles C4'-P-C4' energy: -58.849 flat angles P-C4'-P energy: -41.544 tors. eta vs tors. theta energy: -71.973 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: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -868.606641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.606641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.013089 (E_RNA) where: Base-Base interactions energy: -582.929 where: short stacking energy: -231.137 Base-Backbone interact. energy: 1.780 local terms energy: -288.864051 where: bonds (distance) C4'-P energy: -60.004 bonds (distance) P-C4' energy: -60.210 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -43.504 tors. eta vs tors. theta energy: -74.811 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: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -777.520992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.520992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.301870 (E_RNA) where: Base-Base interactions energy: -541.665 where: short stacking energy: -228.387 Base-Backbone interact. energy: -1.587 local terms energy: -235.049717 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -55.519 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -58.349 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: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -724.515003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.515003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.831392 (E_RNA) where: Base-Base interactions energy: -498.432 where: short stacking energy: -213.218 Base-Backbone interact. energy: 0.289 local terms energy: -228.687839 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -56.181 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1124.570366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.570366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.895652 (E_RNA) where: Base-Base interactions energy: -758.355 where: short stacking energy: -326.092 Base-Backbone interact. energy: -1.027 local terms energy: -365.512763 where: bonds (distance) C4'-P energy: -67.897 bonds (distance) P-C4' energy: -72.110 flat angles C4'-P-C4' energy: -74.545 flat angles P-C4'-P energy: -50.914 tors. eta vs tors. theta energy: -100.047 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: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1100.585262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.585262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.319602 (E_RNA) where: Base-Base interactions energy: -757.036 where: short stacking energy: -351.949 Base-Backbone interact. energy: 0.755 local terms energy: -345.038583 where: bonds (distance) C4'-P energy: -59.827 bonds (distance) P-C4' energy: -65.781 flat angles C4'-P-C4' energy: -72.658 flat angles P-C4'-P energy: -55.314 tors. eta vs tors. theta energy: -91.458 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: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1037.561784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.561784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.040701 (E_RNA) where: Base-Base interactions energy: -727.068 where: short stacking energy: -329.796 Base-Backbone interact. energy: -1.035 local terms energy: -310.937963 where: bonds (distance) C4'-P energy: -51.749 bonds (distance) P-C4' energy: -54.875 flat angles C4'-P-C4' energy: -74.913 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -89.063 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: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -976.861058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.861058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.927345 (E_RNA) where: Base-Base interactions energy: -655.620 where: short stacking energy: -290.335 Base-Backbone interact. energy: 4.425 local terms energy: -329.731811 where: bonds (distance) C4'-P energy: -66.256 bonds (distance) P-C4' energy: -64.667 flat angles C4'-P-C4' energy: -68.268 flat angles P-C4'-P energy: -48.096 tors. eta vs tors. theta energy: -82.445 Dist. restrs. and SS energy: 4.066 (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: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -922.385188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.385188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.637252 (E_RNA) where: Base-Base interactions energy: -618.754 where: short stacking energy: -277.222 Base-Backbone interact. energy: -0.527 local terms energy: -304.355908 where: bonds (distance) C4'-P energy: -51.498 bonds (distance) P-C4' energy: -63.221 flat angles C4'-P-C4' energy: -72.370 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -78.915 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: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -877.766111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.766111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.126437 (E_RNA) where: Base-Base interactions energy: -582.406 where: short stacking energy: -263.331 Base-Backbone interact. energy: 1.194 local terms energy: -297.914938 where: bonds (distance) C4'-P energy: -57.810 bonds (distance) P-C4' energy: -54.019 flat angles C4'-P-C4' energy: -71.161 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -73.777 Dist. restrs. and SS energy: 1.360 (S_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: 492 Temperature: 1.200000 Total energy: -852.283229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.283229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.159753 (E_RNA) where: Base-Base interactions energy: -573.888 where: short stacking energy: -246.832 Base-Backbone interact. energy: 0.619 local terms energy: -281.890642 where: bonds (distance) C4'-P energy: -62.979 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -63.507 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -71.114 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: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -837.236566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.236566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.760690 (E_RNA) where: Base-Base interactions energy: -570.858 where: short stacking energy: -248.386 Base-Backbone interact. energy: -2.683 local terms energy: -265.219523 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -55.811 flat angles C4'-P-C4' energy: -60.979 flat angles P-C4'-P energy: -42.516 tors. eta vs tors. theta energy: -53.365 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: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -772.927741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.927741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.266212 (E_RNA) where: Base-Base interactions energy: -523.022 where: short stacking energy: -220.012 Base-Backbone interact. energy: -0.676 local terms energy: -250.567758 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -55.125 flat angles C4'-P-C4' energy: -59.148 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -53.554 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: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -746.559248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.559248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.383482 (E_RNA) where: Base-Base interactions energy: -497.215 where: short stacking energy: -200.864 Base-Backbone interact. energy: -0.633 local terms energy: -249.535432 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -46.410 tors. eta vs tors. theta energy: -44.846 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1107.033174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.033174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.287790 (E_RNA) where: Base-Base interactions energy: -755.106 where: short stacking energy: -291.791 Base-Backbone interact. energy: -0.955 local terms energy: -351.227115 where: bonds (distance) C4'-P energy: -66.024 bonds (distance) P-C4' energy: -67.544 flat angles C4'-P-C4' energy: -68.779 flat angles P-C4'-P energy: -55.399 tors. eta vs tors. theta energy: -93.481 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: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1075.667233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.667233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.073782 (E_RNA) where: Base-Base interactions energy: -752.557 where: short stacking energy: -334.254 Base-Backbone interact. energy: 0.013 local terms energy: -323.530281 where: bonds (distance) C4'-P energy: -55.760 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -71.566 flat angles P-C4'-P energy: -54.534 tors. eta vs tors. theta energy: -87.991 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: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1016.748008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.748008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.783137 (E_RNA) where: Base-Base interactions energy: -702.341 where: short stacking energy: -316.434 Base-Backbone interact. energy: 1.785 local terms energy: -317.226445 where: bonds (distance) C4'-P energy: -57.559 bonds (distance) P-C4' energy: -60.068 flat angles C4'-P-C4' energy: -63.961 flat angles P-C4'-P energy: -47.607 tors. eta vs tors. theta energy: -88.031 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: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -981.182301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.182301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.715369 (E_RNA) where: Base-Base interactions energy: -669.469 where: short stacking energy: -285.377 Base-Backbone interact. energy: -0.335 local terms energy: -314.911384 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -66.054 flat angles C4'-P-C4' energy: -64.046 flat angles P-C4'-P energy: -50.173 tors. eta vs tors. theta energy: -86.461 Dist. restrs. and SS energy: 3.533 (S_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: 493 Temperature: 1.100000 Total energy: -950.421861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.421861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.102744 (E_RNA) where: Base-Base interactions energy: -655.392 where: short stacking energy: -286.455 Base-Backbone interact. energy: -0.422 local terms energy: -295.289174 where: bonds (distance) C4'-P energy: -54.549 bonds (distance) P-C4' energy: -58.350 flat angles C4'-P-C4' energy: -59.319 flat angles P-C4'-P energy: -43.269 tors. eta vs tors. theta energy: -79.802 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: 493 Temperature: 1.150000 Total energy: -875.295711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.295711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.934037 (E_RNA) where: Base-Base interactions energy: -593.196 where: short stacking energy: -254.238 Base-Backbone interact. energy: -0.779 local terms energy: -282.959266 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -68.674 flat angles P-C4'-P energy: -41.085 tors. eta vs tors. theta energy: -69.209 Dist. restrs. and SS energy: 1.638 (S_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: -846.602970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.602970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.124156 (E_RNA) where: Base-Base interactions energy: -564.841 where: short stacking energy: -255.487 Base-Backbone interact. energy: -1.405 local terms energy: -281.877410 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -67.119 flat angles P-C4'-P energy: -44.551 tors. eta vs tors. theta energy: -71.252 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: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -824.537597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.537597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.539738 (E_RNA) where: Base-Base interactions energy: -541.787 where: short stacking energy: -236.769 Base-Backbone interact. energy: 0.858 local terms energy: -284.610891 where: bonds (distance) C4'-P energy: -53.558 bonds (distance) P-C4' energy: -60.983 flat angles C4'-P-C4' energy: -57.244 flat angles P-C4'-P energy: -42.914 tors. eta vs tors. theta energy: -69.911 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: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -793.980895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.980895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.784466 (E_RNA) where: Base-Base interactions energy: -561.724 where: short stacking energy: -240.193 Base-Backbone interact. energy: 4.058 local terms energy: -237.118206 where: bonds (distance) C4'-P energy: -54.820 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -61.327 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -48.765 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: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -725.810268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.810268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.664168 (E_RNA) where: Base-Base interactions energy: -476.202 where: short stacking energy: -200.955 Base-Backbone interact. energy: -2.510 local terms energy: -247.952096 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -54.401 flat angles C4'-P-C4' energy: -65.999 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1109.674062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.674062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.875029 (E_RNA) where: Base-Base interactions energy: -780.066 where: short stacking energy: -311.431 Base-Backbone interact. energy: -1.518 local terms energy: -330.290719 where: bonds (distance) C4'-P energy: -55.878 bonds (distance) P-C4' energy: -64.977 flat angles C4'-P-C4' energy: -68.724 flat angles P-C4'-P energy: -52.625 tors. eta vs tors. theta energy: -88.086 Dist. restrs. and SS energy: 2.201 (S_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: 494 Temperature: 0.950000 Total energy: -1083.535621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.535621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.949889 (E_RNA) where: Base-Base interactions energy: -757.853 where: short stacking energy: -324.204 Base-Backbone interact. energy: -2.606 local terms energy: -323.491375 where: bonds (distance) C4'-P energy: -61.747 bonds (distance) P-C4' energy: -65.492 flat angles C4'-P-C4' energy: -59.980 flat angles P-C4'-P energy: -43.717 tors. eta vs tors. theta energy: -92.556 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: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1026.856529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.856529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.426655 (E_RNA) where: Base-Base interactions energy: -694.301 where: short stacking energy: -296.868 Base-Backbone interact. energy: -1.033 local terms energy: -335.092756 where: bonds (distance) C4'-P energy: -74.343 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -67.759 flat angles P-C4'-P energy: -47.014 tors. eta vs tors. theta energy: -87.687 Dist. restrs. and SS energy: 3.570 (S_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: 494 Temperature: 1.050000 Total energy: -996.185566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.185566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.485494 (E_RNA) where: Base-Base interactions energy: -679.054 where: short stacking energy: -294.934 Base-Backbone interact. energy: -1.211 local terms energy: -317.220686 where: bonds (distance) C4'-P energy: -54.534 bonds (distance) P-C4' energy: -59.422 flat angles C4'-P-C4' energy: -71.773 flat angles P-C4'-P energy: -46.375 tors. eta vs tors. theta energy: -85.116 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -966.349354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.349354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.782128 (E_RNA) where: Base-Base interactions energy: -648.292 where: short stacking energy: -291.309 Base-Backbone interact. energy: -0.345 local terms energy: -319.145187 where: bonds (distance) C4'-P energy: -65.690 bonds (distance) P-C4' energy: -60.245 flat angles C4'-P-C4' energy: -70.425 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -82.343 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: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -861.717694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.717694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.624503 (E_RNA) where: Base-Base interactions energy: -566.574 where: short stacking energy: -242.219 Base-Backbone interact. energy: -0.447 local terms energy: -296.603748 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -67.758 flat angles C4'-P-C4' energy: -65.985 flat angles P-C4'-P energy: -44.963 tors. eta vs tors. theta energy: -63.698 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: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -859.688323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.688323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.376474 (E_RNA) where: Base-Base interactions energy: -561.780 where: short stacking energy: -239.789 Base-Backbone interact. energy: -1.601 local terms energy: -296.995832 where: bonds (distance) C4'-P energy: -52.117 bonds (distance) P-C4' energy: -67.989 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -47.614 tors. eta vs tors. theta energy: -75.735 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: 8, replica: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -841.435772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.435772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.461077 (E_RNA) where: Base-Base interactions energy: -566.093 where: short stacking energy: -233.130 Base-Backbone interact. energy: -0.898 local terms energy: -275.470397 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -66.204 flat angles P-C4'-P energy: -43.753 tors. eta vs tors. theta energy: -74.728 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: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -792.510204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.510204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.622751 (E_RNA) where: Base-Base interactions energy: -539.550 where: short stacking energy: -227.560 Base-Backbone interact. energy: -0.244 local terms energy: -253.828510 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -64.600 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -61.381 Dist. restrs. and SS energy: 1.113 (S_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: 494 Temperature: 1.350000 Total energy: -747.761225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.761225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.147000 (E_RNA) where: Base-Base interactions energy: -503.039 where: short stacking energy: -205.456 Base-Backbone interact. energy: 1.577 local terms energy: -247.685186 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -64.276 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -53.249 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1111.935391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.935391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.420786 (E_RNA) where: Base-Base interactions energy: -761.817 where: short stacking energy: -313.762 Base-Backbone interact. energy: 0.661 local terms energy: -351.264549 where: bonds (distance) C4'-P energy: -65.756 bonds (distance) P-C4' energy: -73.441 flat angles C4'-P-C4' energy: -70.065 flat angles P-C4'-P energy: -51.248 tors. eta vs tors. theta energy: -90.755 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: 495 Temperature: 0.950000 Total energy: -1097.722928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.722928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.054042 (E_RNA) where: Base-Base interactions energy: -765.028 where: short stacking energy: -331.473 Base-Backbone interact. energy: -1.429 local terms energy: -331.597294 where: bonds (distance) C4'-P energy: -54.885 bonds (distance) P-C4' energy: -64.974 flat angles C4'-P-C4' energy: -76.837 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -94.140 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: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1029.299094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.299094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.046138 (E_RNA) where: Base-Base interactions energy: -699.018 where: short stacking energy: -316.225 Base-Backbone interact. energy: -0.411 local terms energy: -331.616922 where: bonds (distance) C4'-P energy: -61.473 bonds (distance) P-C4' energy: -63.979 flat angles C4'-P-C4' energy: -69.444 flat angles P-C4'-P energy: -45.873 tors. eta vs tors. theta energy: -90.847 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: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -981.094599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.094599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.888177 (E_RNA) where: Base-Base interactions energy: -660.765 where: short stacking energy: -287.950 Base-Backbone interact. energy: -0.522 local terms energy: -320.601296 where: bonds (distance) C4'-P energy: -58.782 bonds (distance) P-C4' energy: -67.631 flat angles C4'-P-C4' energy: -64.647 flat angles P-C4'-P energy: -46.232 tors. eta vs tors. theta energy: -83.309 Dist. restrs. and SS energy: 0.794 (S_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: -973.433261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.433261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.087528 (E_RNA) where: Base-Base interactions energy: -672.704 where: short stacking energy: -304.244 Base-Backbone interact. energy: -1.634 local terms energy: -300.749102 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -54.874 flat angles C4'-P-C4' energy: -70.252 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -92.207 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: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -882.992651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.992651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.914698 (E_RNA) where: Base-Base interactions energy: -597.674 where: short stacking energy: -256.915 Base-Backbone interact. energy: 2.189 local terms energy: -288.429656 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -64.757 flat angles C4'-P-C4' energy: -65.128 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -75.649 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: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -864.217440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.217440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.697599 (E_RNA) where: Base-Base interactions energy: -586.689 where: short stacking energy: -241.786 Base-Backbone interact. energy: -0.887 local terms energy: -279.121930 where: bonds (distance) C4'-P energy: -55.035 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -63.165 flat angles P-C4'-P energy: -43.422 tors. eta vs tors. theta energy: -64.892 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: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -858.671763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.671763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.613647 (E_RNA) where: Base-Base interactions energy: -599.692 where: short stacking energy: -259.341 Base-Backbone interact. energy: 1.886 local terms energy: -261.807830 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -62.897 flat angles P-C4'-P energy: -39.643 tors. eta vs tors. theta energy: -75.870 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: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -783.579668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.579668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.630151 (E_RNA) where: Base-Base interactions energy: -528.224 where: short stacking energy: -219.276 Base-Backbone interact. energy: -1.789 local terms energy: -254.617281 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -58.173 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -65.820 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: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -764.331431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.331431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.392545 (E_RNA) where: Base-Base interactions energy: -522.822 where: short stacking energy: -208.722 Base-Backbone interact. energy: -0.687 local terms energy: -242.882753 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -60.251 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -48.240 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1114.018317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.018317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.793514 (E_RNA) where: Base-Base interactions energy: -792.000 where: short stacking energy: -285.558 Base-Backbone interact. energy: -0.730 local terms energy: -323.063422 where: bonds (distance) C4'-P energy: -66.346 bonds (distance) P-C4' energy: -58.877 flat angles C4'-P-C4' energy: -73.491 flat angles P-C4'-P energy: -41.422 tors. eta vs tors. theta energy: -82.927 Dist. restrs. and SS energy: 1.775 (S_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: 496 Temperature: 0.950000 Total energy: -1091.582317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.582317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.067015 (E_RNA) where: Base-Base interactions energy: -745.527 where: short stacking energy: -319.564 Base-Backbone interact. energy: -0.807 local terms energy: -345.733631 where: bonds (distance) C4'-P energy: -70.748 bonds (distance) P-C4' energy: -62.862 flat angles C4'-P-C4' energy: -72.049 flat angles P-C4'-P energy: -47.735 tors. eta vs tors. theta energy: -92.340 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: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1037.938474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.938474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.847935 (E_RNA) where: Base-Base interactions energy: -714.874 where: short stacking energy: -317.479 Base-Backbone interact. energy: -2.816 local terms energy: -324.158501 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -55.400 flat angles C4'-P-C4' energy: -68.766 flat angles P-C4'-P energy: -45.609 tors. eta vs tors. theta energy: -101.996 Dist. restrs. and SS energy: 3.909 (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: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1022.147600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.147600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.778928 (E_RNA) where: Base-Base interactions energy: -681.131 where: short stacking energy: -325.596 Base-Backbone interact. energy: -3.145 local terms energy: -338.502920 where: bonds (distance) C4'-P energy: -59.297 bonds (distance) P-C4' energy: -62.167 flat angles C4'-P-C4' energy: -69.623 flat angles P-C4'-P energy: -53.115 tors. eta vs tors. theta energy: -94.301 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: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -977.390662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.390662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.054252 (E_RNA) where: Base-Base interactions energy: -668.943 where: short stacking energy: -278.580 Base-Backbone interact. energy: -1.214 local terms energy: -308.896844 where: bonds (distance) C4'-P energy: -64.841 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -69.744 flat angles P-C4'-P energy: -48.186 tors. eta vs tors. theta energy: -76.914 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: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -906.483955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.483955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.282397 (E_RNA) where: Base-Base interactions energy: -609.760 where: short stacking energy: -269.224 Base-Backbone interact. energy: -0.567 local terms energy: -296.954682 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -60.631 flat angles C4'-P-C4' energy: -61.503 flat angles P-C4'-P energy: -41.072 tors. eta vs tors. theta energy: -81.857 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: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -871.950500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.950500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.455265 (E_RNA) where: Base-Base interactions energy: -579.242 where: short stacking energy: -236.854 Base-Backbone interact. energy: -0.807 local terms energy: -294.406118 where: bonds (distance) C4'-P energy: -58.778 bonds (distance) P-C4' energy: -57.788 flat angles C4'-P-C4' energy: -62.791 flat angles P-C4'-P energy: -45.955 tors. eta vs tors. theta energy: -69.094 Dist. restrs. and SS energy: 2.505 (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: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -812.316173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.316173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.921743 (E_RNA) where: Base-Base interactions energy: -544.175 where: short stacking energy: -228.898 Base-Backbone interact. energy: -2.827 local terms energy: -265.920299 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -57.369 flat angles C4'-P-C4' energy: -69.498 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -57.649 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: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -823.608442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.608442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.488546 (E_RNA) where: Base-Base interactions energy: -560.020 where: short stacking energy: -238.565 Base-Backbone interact. energy: -0.576 local terms energy: -264.892815 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -64.458 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -63.602 Dist. restrs. and SS energy: 1.880 (S_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: -740.047660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.047660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.995465 (E_RNA) where: Base-Base interactions energy: -500.129 where: short stacking energy: -214.751 Base-Backbone interact. energy: -0.808 local terms energy: -241.057846 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -64.491 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1122.533558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.533558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.563984 (E_RNA) where: Base-Base interactions energy: -788.985 where: short stacking energy: -305.735 Base-Backbone interact. energy: -0.469 local terms energy: -334.109231 where: bonds (distance) C4'-P energy: -58.906 bonds (distance) P-C4' energy: -62.228 flat angles C4'-P-C4' energy: -74.202 flat angles P-C4'-P energy: -51.323 tors. eta vs tors. theta energy: -87.450 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: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1073.101231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.101231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.441726 (E_RNA) where: Base-Base interactions energy: -734.651 where: short stacking energy: -317.270 Base-Backbone interact. energy: -0.936 local terms energy: -337.855158 where: bonds (distance) C4'-P energy: -62.006 bonds (distance) P-C4' energy: -71.001 flat angles C4'-P-C4' energy: -68.595 flat angles P-C4'-P energy: -48.982 tors. eta vs tors. theta energy: -87.270 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: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1041.283179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.283179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.134295 (E_RNA) where: Base-Base interactions energy: -710.113 where: short stacking energy: -324.640 Base-Backbone interact. energy: -1.907 local terms energy: -334.114099 where: bonds (distance) C4'-P energy: -52.533 bonds (distance) P-C4' energy: -62.504 flat angles C4'-P-C4' energy: -71.019 flat angles P-C4'-P energy: -52.366 tors. eta vs tors. theta energy: -95.692 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: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -989.240290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.240290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.010457 (E_RNA) where: Base-Base interactions energy: -674.092 where: short stacking energy: -294.594 Base-Backbone interact. energy: -0.621 local terms energy: -315.298219 where: bonds (distance) C4'-P energy: -62.724 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -67.000 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -89.245 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: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -973.261106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.261106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.862687 (E_RNA) where: Base-Base interactions energy: -649.528 where: short stacking energy: -305.891 Base-Backbone interact. energy: 1.196 local terms energy: -325.531013 where: bonds (distance) C4'-P energy: -58.003 bonds (distance) P-C4' energy: -64.755 flat angles C4'-P-C4' energy: -66.765 flat angles P-C4'-P energy: -40.886 tors. eta vs tors. theta energy: -95.123 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: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -906.593500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.593500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.395489 (E_RNA) where: Base-Base interactions energy: -616.276 where: short stacking energy: -262.552 Base-Backbone interact. energy: 2.224 local terms energy: -293.342967 where: bonds (distance) C4'-P energy: -57.671 bonds (distance) P-C4' energy: -61.525 flat angles C4'-P-C4' energy: -60.069 flat angles P-C4'-P energy: -41.707 tors. eta vs tors. theta energy: -72.371 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: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -863.375049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.375049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.767794 (E_RNA) where: Base-Base interactions energy: -603.887 where: short stacking energy: -259.680 Base-Backbone interact. energy: -0.955 local terms energy: -259.926169 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -61.000 flat angles P-C4'-P energy: -45.382 tors. eta vs tors. theta energy: -63.301 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -803.036092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.036092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.304093 (E_RNA) where: Base-Base interactions energy: -538.073 where: short stacking energy: -216.262 Base-Backbone interact. energy: 1.504 local terms energy: -267.735051 where: bonds (distance) C4'-P energy: -61.931 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -58.409 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -62.669 Dist. restrs. and SS energy: 1.268 (S_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: 497 Temperature: 1.300000 Total energy: -786.852856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.852856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.168985 (E_RNA) where: Base-Base interactions energy: -545.696 where: short stacking energy: -233.956 Base-Backbone interact. energy: 1.523 local terms energy: -243.995824 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -58.178 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -55.877 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: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -757.188863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.188863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.334555 (E_RNA) where: Base-Base interactions energy: -524.654 where: short stacking energy: -225.888 Base-Backbone interact. energy: -1.778 local terms energy: -231.903168 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -56.399 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1124.157776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.157776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.707182 (E_RNA) where: Base-Base interactions energy: -797.871 where: short stacking energy: -307.139 Base-Backbone interact. energy: -1.279 local terms energy: -326.556982 where: bonds (distance) C4'-P energy: -57.143 bonds (distance) P-C4' energy: -67.076 flat angles C4'-P-C4' energy: -63.760 flat angles P-C4'-P energy: -49.770 tors. eta vs tors. theta energy: -88.807 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: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1078.585253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.585253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.976859 (E_RNA) where: Base-Base interactions energy: -729.842 where: short stacking energy: -314.397 Base-Backbone interact. energy: -2.358 local terms energy: -347.777640 where: bonds (distance) C4'-P energy: -61.997 bonds (distance) P-C4' energy: -64.841 flat angles C4'-P-C4' energy: -71.121 flat angles P-C4'-P energy: -56.522 tors. eta vs tors. theta energy: -93.297 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: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -999.273072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.273072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.880931 (E_RNA) where: Base-Base interactions energy: -686.899 where: short stacking energy: -281.079 Base-Backbone interact. energy: -0.812 local terms energy: -315.170377 where: bonds (distance) C4'-P energy: -60.580 bonds (distance) P-C4' energy: -65.638 flat angles C4'-P-C4' energy: -59.475 flat angles P-C4'-P energy: -45.849 tors. eta vs tors. theta energy: -83.629 Dist. restrs. and SS energy: 3.608 (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: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1001.076260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.076260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.056747 (E_RNA) where: Base-Base interactions energy: -696.239 where: short stacking energy: -305.684 Base-Backbone interact. energy: -1.780 local terms energy: -304.037575 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -65.041 flat angles C4'-P-C4' energy: -63.361 flat angles P-C4'-P energy: -40.368 tors. eta vs tors. theta energy: -82.191 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: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -976.085304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.085304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.580842 (E_RNA) where: Base-Base interactions energy: -674.008 where: short stacking energy: -303.377 Base-Backbone interact. energy: -1.162 local terms energy: -301.410841 where: bonds (distance) C4'-P energy: -58.182 bonds (distance) P-C4' energy: -63.940 flat angles C4'-P-C4' energy: -63.357 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -82.484 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: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -876.948409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.948409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.766407 (E_RNA) where: Base-Base interactions energy: -592.018 where: short stacking energy: -265.600 Base-Backbone interact. energy: 2.157 local terms energy: -287.905587 where: bonds (distance) C4'-P energy: -62.248 bonds (distance) P-C4' energy: -54.486 flat angles C4'-P-C4' energy: -69.736 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -67.447 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: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -887.684596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.684596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.148438 (E_RNA) where: Base-Base interactions energy: -606.585 where: short stacking energy: -263.669 Base-Backbone interact. energy: 0.871 local terms energy: -284.433748 where: bonds (distance) C4'-P energy: -52.242 bonds (distance) P-C4' energy: -56.926 flat angles C4'-P-C4' energy: -58.289 flat angles P-C4'-P energy: -45.743 tors. eta vs tors. theta energy: -71.233 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: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -842.235468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.235468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.815881 (E_RNA) where: Base-Base interactions energy: -581.973 where: short stacking energy: -258.811 Base-Backbone interact. energy: 1.781 local terms energy: -263.623941 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -57.603 flat angles C4'-P-C4' energy: -61.736 flat angles P-C4'-P energy: -41.100 tors. eta vs tors. theta energy: -64.934 Dist. restrs. and SS energy: 1.580 (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: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -830.449616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.449616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.275250 (E_RNA) where: Base-Base interactions energy: -583.350 where: short stacking energy: -237.172 Base-Backbone interact. energy: -1.311 local terms energy: -246.614422 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -64.684 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -63.847 Dist. restrs. and SS energy: 0.826 (S_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: 498 Temperature: 1.350000 Total energy: -753.882082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.882082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.137066 (E_RNA) where: Base-Base interactions energy: -492.246 where: short stacking energy: -197.315 Base-Backbone interact. energy: -0.858 local terms energy: -262.032990 where: bonds (distance) C4'-P energy: -56.838 bonds (distance) P-C4' energy: -58.634 flat angles C4'-P-C4' energy: -64.350 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1125.423306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.423306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.680764 (E_RNA) where: Base-Base interactions energy: -776.725 where: short stacking energy: -311.885 Base-Backbone interact. energy: -1.356 local terms energy: -348.600697 where: bonds (distance) C4'-P energy: -64.490 bonds (distance) P-C4' energy: -64.731 flat angles C4'-P-C4' energy: -78.980 flat angles P-C4'-P energy: -47.711 tors. eta vs tors. theta energy: -92.688 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: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1029.216397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.216397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.464062 (E_RNA) where: Base-Base interactions energy: -688.032 where: short stacking energy: -304.909 Base-Backbone interact. energy: -0.908 local terms energy: -344.524283 where: bonds (distance) C4'-P energy: -69.139 bonds (distance) P-C4' energy: -63.351 flat angles C4'-P-C4' energy: -75.116 flat angles P-C4'-P energy: -47.368 tors. eta vs tors. theta energy: -89.551 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. 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: -1031.715482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.715482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.117278 (E_RNA) where: Base-Base interactions energy: -706.274 where: short stacking energy: -315.907 Base-Backbone interact. energy: -2.214 local terms energy: -323.628998 where: bonds (distance) C4'-P energy: -55.718 bonds (distance) P-C4' energy: -60.959 flat angles C4'-P-C4' energy: -64.807 flat angles P-C4'-P energy: -47.124 tors. eta vs tors. theta energy: -95.022 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: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1011.071090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.071090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.625657 (E_RNA) where: Base-Base interactions energy: -710.247 where: short stacking energy: -291.035 Base-Backbone interact. energy: -2.598 local terms energy: -298.780256 where: bonds (distance) C4'-P energy: -65.687 bonds (distance) P-C4' energy: -57.228 flat angles C4'-P-C4' energy: -59.317 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -80.785 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: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -966.192227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.192227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.005284 (E_RNA) where: Base-Base interactions energy: -644.465 where: short stacking energy: -281.091 Base-Backbone interact. energy: -1.019 local terms energy: -321.521569 where: bonds (distance) C4'-P energy: -68.434 bonds (distance) P-C4' energy: -60.016 flat angles C4'-P-C4' energy: -62.996 flat angles P-C4'-P energy: -45.243 tors. eta vs tors. theta energy: -84.832 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: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -897.888352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.888352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.598567 (E_RNA) where: Base-Base interactions energy: -604.363 where: short stacking energy: -264.452 Base-Backbone interact. energy: -0.997 local terms energy: -293.238951 where: bonds (distance) C4'-P energy: -61.890 bonds (distance) P-C4' energy: -60.318 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -47.952 tors. eta vs tors. theta energy: -69.723 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: 7, replica: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -882.808874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.808874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.048707 (E_RNA) where: Base-Base interactions energy: -590.054 where: short stacking energy: -248.879 Base-Backbone interact. energy: -0.487 local terms energy: -294.508419 where: bonds (distance) C4'-P energy: -54.997 bonds (distance) P-C4' energy: -58.172 flat angles C4'-P-C4' energy: -68.905 flat angles P-C4'-P energy: -48.607 tors. eta vs tors. theta energy: -63.828 Dist. restrs. and SS energy: 2.240 (S_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: -808.062076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.062076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.589411 (E_RNA) where: Base-Base interactions energy: -559.676 where: short stacking energy: -242.238 Base-Backbone interact. energy: -1.162 local terms energy: -247.751408 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -57.025 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -61.736 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: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -784.165014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.165014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.799797 (E_RNA) where: Base-Base interactions energy: -539.084 where: short stacking energy: -240.371 Base-Backbone interact. energy: 1.604 local terms energy: -247.319818 where: bonds (distance) C4'-P energy: -59.914 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -54.022 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: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -771.826489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.826489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.199755 (E_RNA) where: Base-Base interactions energy: -502.944 where: short stacking energy: -214.226 Base-Backbone interact. energy: -1.492 local terms energy: -268.764470 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -67.509 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -55.135 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1080.058412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.058412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.984978 (E_RNA) where: Base-Base interactions energy: -737.827 where: short stacking energy: -329.061 Base-Backbone interact. energy: -0.599 local terms energy: -344.559483 where: bonds (distance) C4'-P energy: -56.530 bonds (distance) P-C4' energy: -64.756 flat angles C4'-P-C4' energy: -74.452 flat angles P-C4'-P energy: -51.028 tors. eta vs tors. theta energy: -97.794 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: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1099.223936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.223936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.548746 (E_RNA) where: Base-Base interactions energy: -759.799 where: short stacking energy: -309.158 Base-Backbone interact. energy: -1.076 local terms energy: -338.673703 where: bonds (distance) C4'-P energy: -55.421 bonds (distance) P-C4' energy: -67.155 flat angles C4'-P-C4' energy: -74.255 flat angles P-C4'-P energy: -53.024 tors. eta vs tors. theta energy: -88.818 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: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1048.763462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.763462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.321527 (E_RNA) where: Base-Base interactions energy: -712.064 where: short stacking energy: -319.645 Base-Backbone interact. energy: -0.380 local terms energy: -336.877358 where: bonds (distance) C4'-P energy: -66.186 bonds (distance) P-C4' energy: -59.307 flat angles C4'-P-C4' energy: -70.769 flat angles P-C4'-P energy: -49.779 tors. eta vs tors. theta energy: -90.836 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: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1013.589436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.589436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.188004 (E_RNA) where: Base-Base interactions energy: -705.355 where: short stacking energy: -301.612 Base-Backbone interact. energy: -0.666 local terms energy: -308.167376 where: bonds (distance) C4'-P energy: -58.076 bonds (distance) P-C4' energy: -55.054 flat angles C4'-P-C4' energy: -60.961 flat angles P-C4'-P energy: -48.808 tors. eta vs tors. theta energy: -85.269 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: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -962.305995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.305995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.329199 (E_RNA) where: Base-Base interactions energy: -662.529 where: short stacking energy: -284.685 Base-Backbone interact. energy: 1.574 local terms energy: -302.373894 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -53.392 flat angles C4'-P-C4' energy: -66.349 flat angles P-C4'-P energy: -55.704 tors. eta vs tors. theta energy: -76.556 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: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -921.404831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.404831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.042265 (E_RNA) where: Base-Base interactions energy: -629.176 where: short stacking energy: -273.672 Base-Backbone interact. energy: -1.095 local terms energy: -293.770564 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -60.042 flat angles C4'-P-C4' energy: -69.168 flat angles P-C4'-P energy: -47.558 tors. eta vs tors. theta energy: -72.789 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: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -834.110904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.110904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.162304 (E_RNA) where: Base-Base interactions energy: -562.833 where: short stacking energy: -253.725 Base-Backbone interact. energy: -1.327 local terms energy: -271.002247 where: bonds (distance) C4'-P energy: -56.613 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -64.753 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -60.414 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: 8, replica: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -832.621739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.621739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.827576 (E_RNA) where: Base-Base interactions energy: -557.669 where: short stacking energy: -241.680 Base-Backbone interact. energy: -0.484 local terms energy: -275.674644 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -56.630 flat angles C4'-P-C4' energy: -61.621 flat angles P-C4'-P energy: -40.842 tors. eta vs tors. theta energy: -66.993 Dist. restrs. and SS energy: 1.206 (S_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: 500 Temperature: 1.300000 Total energy: -795.621514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.621514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.392041 (E_RNA) where: Base-Base interactions energy: -557.986 where: short stacking energy: -240.967 Base-Backbone interact. energy: -0.407 local terms energy: -237.999296 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -49.696 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: 10, replica: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -765.508281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.508281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.717528 (E_RNA) where: Base-Base interactions energy: -516.155 where: short stacking energy: -227.092 Base-Backbone interact. energy: -0.414 local terms energy: -250.148526 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -66.955 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1087.790197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.790197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.458848 (E_RNA) where: Base-Base interactions energy: -730.736 where: short stacking energy: -318.322 Base-Backbone interact. energy: -0.203 local terms energy: -360.519978 where: bonds (distance) C4'-P energy: -61.207 bonds (distance) P-C4' energy: -71.782 flat angles C4'-P-C4' energy: -80.553 flat angles P-C4'-P energy: -49.440 tors. eta vs tors. theta energy: -97.538 Dist. restrs. and SS energy: 3.669 (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: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1120.545151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.545151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.240980 (E_RNA) where: Base-Base interactions energy: -790.564 where: short stacking energy: -306.172 Base-Backbone interact. energy: -1.084 local terms energy: -329.592481 where: bonds (distance) C4'-P energy: -61.388 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -71.076 flat angles P-C4'-P energy: -50.504 tors. eta vs tors. theta energy: -91.343 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: 501 Temperature: 1.000000 Total energy: -1032.141739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.141739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.572023 (E_RNA) where: Base-Base interactions energy: -700.644 where: short stacking energy: -316.080 Base-Backbone interact. energy: -1.322 local terms energy: -330.606092 where: bonds (distance) C4'-P energy: -57.977 bonds (distance) P-C4' energy: -61.995 flat angles C4'-P-C4' energy: -71.440 flat angles P-C4'-P energy: -48.303 tors. eta vs tors. theta energy: -90.891 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: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1028.299086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.299086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.372185 (E_RNA) where: Base-Base interactions energy: -698.248 where: short stacking energy: -312.980 Base-Backbone interact. energy: 1.130 local terms energy: -332.254377 where: bonds (distance) C4'-P energy: -63.769 bonds (distance) P-C4' energy: -58.330 flat angles C4'-P-C4' energy: -72.795 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -97.197 Dist. restrs. and SS energy: 1.073 (S_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: 501 Temperature: 1.100000 Total energy: -956.181473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.181473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.714743 (E_RNA) where: Base-Base interactions energy: -631.589 where: short stacking energy: -289.505 Base-Backbone interact. energy: -0.455 local terms energy: -324.670972 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -62.654 flat angles C4'-P-C4' energy: -66.488 flat angles P-C4'-P energy: -51.559 tors. eta vs tors. theta energy: -92.560 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: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -894.883440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.883440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.781021 (E_RNA) where: Base-Base interactions energy: -618.592 where: short stacking energy: -234.565 Base-Backbone interact. energy: -1.709 local terms energy: -275.479977 where: bonds (distance) C4'-P energy: -55.633 bonds (distance) P-C4' energy: -58.437 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -44.407 tors. eta vs tors. theta energy: -72.091 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: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -837.359267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.359267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.686671 (E_RNA) where: Base-Base interactions energy: -550.793 where: short stacking energy: -253.774 Base-Backbone interact. energy: -0.350 local terms energy: -287.543598 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -64.169 flat angles C4'-P-C4' energy: -62.373 flat angles P-C4'-P energy: -43.160 tors. eta vs tors. theta energy: -70.908 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: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -822.131403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.131403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.878859 (E_RNA) where: Base-Base interactions energy: -546.975 where: short stacking energy: -229.771 Base-Backbone interact. energy: 0.801 local terms energy: -277.705027 where: bonds (distance) C4'-P energy: -55.399 bonds (distance) P-C4' energy: -53.319 flat angles C4'-P-C4' energy: -71.232 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -68.995 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: 9, replica: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -801.209193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.209193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.065061 (E_RNA) where: Base-Base interactions energy: -550.944 where: short stacking energy: -236.859 Base-Backbone interact. energy: -0.642 local terms energy: -250.478606 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -42.331 tors. eta vs tors. theta energy: -58.821 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: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -760.349587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.349587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.219544 (E_RNA) where: Base-Base interactions energy: -519.238 where: short stacking energy: -206.842 Base-Backbone interact. energy: -0.766 local terms energy: -241.215464 where: bonds (distance) C4'-P energy: -56.753 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -62.731 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -39.651 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 54143395 moves confirmed later: 60000955 all moves confirmed: 114144350 percent of confirmed moves: 14.268044 current total energy: -1052.981298 recalc. total energy: -1052.981298 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 61132815 moves confirmed later: 69420801 all moves confirmed: 130553616 percent of confirmed moves: 16.319202 current total energy: -1031.542074 recalc. total energy: -1031.542074 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 49416085 moves confirmed later: 53530754 all moves confirmed: 102946839 percent of confirmed moves: 12.868355 current total energy: -946.090938 recalc. total energy: -946.090938 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 58792852 moves confirmed later: 66243324 all moves confirmed: 125036176 percent of confirmed moves: 15.629522 current total energy: -871.271556 recalc. total energy: -871.271556 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 52865369 moves confirmed later: 58122824 all moves confirmed: 110988193 percent of confirmed moves: 13.873524 current total energy: -820.751590 recalc. total energy: -820.751590 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 62811991 moves confirmed later: 71516279 all moves confirmed: 134328270 percent of confirmed moves: 16.791034 current total energy: -814.091002 recalc. total energy: -814.091002 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 63761786 moves confirmed later: 72920563 all moves confirmed: 136682349 percent of confirmed moves: 17.085294 current total energy: -755.094861 recalc. total energy: -755.094861 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 65730302 moves confirmed later: 75510717 all moves confirmed: 141241019 percent of confirmed moves: 17.655127 current total energy: -682.788863 recalc. total energy: -682.788863 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 62105780 moves confirmed later: 70607128 all moves confirmed: 132712908 percent of confirmed moves: 16.589113 current total energy: -705.375068 recalc. total energy: -705.375068 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 58586969 moves confirmed later: 65855261 all moves confirmed: 124442230 percent of confirmed moves: 15.555279 current total energy: -674.612226 recalc. total energy: -674.612226 Time of doing 8000000 iterations: 16345.405 seconds